diff --git a/.github/PULL_REQUEST_TEMPLATE/pull_request_template.md b/.github/PULL_REQUEST_TEMPLATE/pull_request_template.md new file mode 100644 index 00000000..06e41b21 --- /dev/null +++ b/.github/PULL_REQUEST_TEMPLATE/pull_request_template.md @@ -0,0 +1,14 @@ +# Description + +> _Briefly describe the purpose and content of this merge request._ +> _E.g. "Add structure generation constraints", or "Fix bug in energy parsing"._ + +# Checklist + +Mark with `x` when complete, or `~` if not applicable. + +- [ ] [I have read and followed the **RAFFLE's contribution guidelines.**](https://github.com/ExeQuantCode/RAFFLE/blob/main/CONTRIBUTING.md) +- [ ] **Code is commented** appropriately, and API docstrings follow NumPy or FORD style. +- [ ] **Read*the*Docs** documentation is added/updated (if applicable). +- [ ] **Unit tests** are added/updated (if applicable). +- [ ] **Linked issue** is resolved with a `closes #XXXX` reference (if applicable). diff --git a/.gitignore b/.gitignore index ac2602a9..2849f6c4 100644 --- a/.gitignore +++ b/.gitignore @@ -45,6 +45,7 @@ IBZKPT KPOINTS PCDAT REPORT +[0-9][0-9][0-9][0-9]_*.json vasprun.xml DVASP_MACE_comparison/ pca_model*.pkl @@ -53,4 +54,9 @@ pca_model*.pkl *.tgz .ipynb_checkpoints *.model -*.vasp \ No newline at end of file +*.vasp +*.pkl +meta.json +context.json +options.json +procedure.py diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index b6f16ec9..0922aeb2 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -5,7 +5,7 @@ repos: - id: trailing-whitespace - id: end-of-file-fixer - repo: https://github.com/nedtaylor/fortran-format-hooks - rev: e757850a2edabf0c06326ea18acc8125d12054ec + rev: 749c61fce3a5f29f6d5d3b236ed9b693c6b2bf4e hooks: - id: check-fortran-indentation - args: [--line-length=80, --ignore-directories 'src/wrapper'] + args: [--line-length=80, --ignore-directories=src/wrapper] diff --git a/CITATION.cff b/CITATION.cff index 4b83ab7b..975ea0b3 100644 --- a/CITATION.cff +++ b/CITATION.cff @@ -7,8 +7,9 @@ title: >- minima message: >- If you use this software, please cite it using the - metadata from this file and the following paper: + metadata from this file and the following papers: https://link.aps.org/doi/10.1103/PhysRevLett.132.066201 + https://arxiv.org/abs/2504.02528 type: software authors: - given-names: Ned Thaddeus diff --git a/CMakeLists.txt b/CMakeLists.txt index 107a7e13..b75dc662 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -74,6 +74,7 @@ set(LIB_DIR ${FORTRAN_SRC_DIR}/lib) set(LIB_FILES mod_io_utils.F90 mod_constants.f90 + mod_cache.f90 mod_misc.f90 mod_tools_infile.f90 mod_misc_maths.f90 diff --git a/CONTRIBUTING.md b/CONTRIBUTING.md index 62238b68..eb6cc684 100644 --- a/CONTRIBUTING.md +++ b/CONTRIBUTING.md @@ -92,7 +92,7 @@ When submitting your contributions, please ensure the following: - Reference any related issues or pull requests, if applicable. - Write unit tests for your contributions - Ensure all existing tests pass before submitting your changes. -- Update the documentation to reflect your changes, if necessary (i.e. through FORD style commenting). +- Update the documentation to reflect your changes, if necessary (i.e. through FORD style commenting for Fortran and NumPy docstrings style for Python). - Provide examples and usage instructions, if applicable. Follow the [Code Style](#code-style) when contributing code to this project to ensure compatibility and a uniform format to the project. @@ -101,7 +101,7 @@ Follow the [Code Style](#code-style) when contributing code to this project to e ### Code Style - Follow the existing code style and conventions. - Use meaningful variable and function names. -- Write clear and concise comments. For the Fortran library, use comments compatible with the [FORD Fortran Documenter](https://forddocs.readthedocs.io/en/stable/). For the Python wrapper, use comments compatible with [pandoc](https://pandoc.org). +- Write clear and concise comments. For the Fortran library, use comments compatible with the [FORD Fortran Documenter](https://forddocs.readthedocs.io/en/stable/). For the Python wrapper, use comments compatible with [pandoc](https://pandoc.org), following the [NumPy style guide](https://numpydoc.readthedocs.io/en/latest/format.html). diff --git a/Placement.tar b/Placement.tar deleted file mode 100644 index 0a27c404..00000000 Binary files a/Placement.tar and /dev/null differ diff --git a/README.md b/README.md index 81efbc91..8199144f 100644 --- a/README.md +++ b/README.md @@ -4,11 +4,12 @@ [![GPLv3 workflow](https://img.shields.io/badge/License-GPLv3-yellow.svg)](https://www.gnu.org/licenses/gpl-3.0.en.html "View GPLv3 license") [![Latest Release](https://img.shields.io/github/v/release/ExeQuantCode/RAFFLE?sort=semver)](https://github.com/ExeQuantCode/RAFFLE/releases "View on GitHub") -[![Paper](https://img.shields.io/badge/Paper-Phys_Rev_B-blue.svg)](https://link.aps.org/doi/10.1103/PhysRevLett.132.066201) +[![Methods Paper](https://img.shields.io/badge/Paper-Phys_Rev_B-blue.svg)](https://link.aps.org/doi/10.1103/PhysRevLett.132.066201) +[![Code Paper](https://img.shields.io/badge/Paper-arXiv-red.svg)](https://doi.org/10.48550/arXiv.2504.02528) [![Documentation Status](https://readthedocs.org/projects/raffle-fortran/badge/?version=latest)](https://raffle-fortran.readthedocs.io/en/latest/?badge=latest "RAFFLE ReadTheDocs") -[![FPM](https://img.shields.io/badge/fpm-0.10.1-purple)](https://github.com/fortran-lang/fpm "View Fortran Package Manager") +[![FPM](https://img.shields.io/badge/fpm-0.11.0-purple)](https://github.com/fortran-lang/fpm "View Fortran Package Manager") [![CMAKE](https://img.shields.io/badge/cmake-3.27.7-red)](https://github.com/Kitware/CMake/releases/tag/v3.27.7 "View cmake") -[![GCC compatibility](https://img.shields.io/badge/gcc-14.1.0-green)](https://gcc.gnu.org/gcc-14/ "View GCC") +[![GCC compatibility](https://img.shields.io/badge/gcc-14.2.0-green)](https://gcc.gnu.org/gcc-14/ "View GCC") [![Coverage](https://img.shields.io/endpoint?url=https://gist.githubusercontent.com/nedtaylor/48f14ebb5636b54d3813e4b4494903eb/raw/raffle_coverage_main.json)](https://ExeQuantCode.github.io/RAFFLE/ "View coverage report") @@ -17,7 +18,7 @@ by Ned Thaddeus Taylor, Joe Pitfield, and Steven Paul Hepplestone RAFFLE (pseudoRandom Approach For Finding Local Energetic minima) is a package for structural prediction applied to material interfaces. -RAFFLE can interface with the [Atomic Simulation Environment (ASE)](https://gitlab.com/ase/ase). +RAFFLE interfaces with the [Atomic Simulation Environment (ASE)](https://gitlab.com/ase/ase). RAFFLE is both a Fortran and a Python library, with the option of a Fortran executable. The code heavily relies on features of Fortran 2018 and above, so there is no backwards compatibility with Fortran95. @@ -26,7 +27,7 @@ The code heavily relies on features of Fortran 2018 and above, so there is no ba Tutorials and documentation are provided on the [docs](http://raffle-fortran.readthedocs.io/) website. The methodology is detailed in the [Phys Rev B paper](https://link.aps.org/doi/10.1103/PhysRevLett.132.066201). -The software package will be submitted for publication soon. +The paper detailing the software package is currently avaialble on [arXiv](https://doi.org/10.48550/arXiv.2504.02528) with plans for peer-reviewed publication. Refer to the [API Documentation section](#api-documentation) later in this document to see how to access the API-specific documentation. @@ -47,7 +48,7 @@ Python-specific installation: - meson - make or ninja - CMake -- ASE (optional) +- ASE The library bas been developed and tested using the following Fortran compilers: - gfortran -- gcc 11.4.0 @@ -65,12 +66,6 @@ For the Python library, the easiest method of installation is to install it dire pip install raffle ``` -or - -``` -pip install 'raffle[ase]' -``` - Once this is done, RAFFLE is ready to be used. Alternatively, to download development versions or, if, for some reason, the pip method does not work, then RAFFLE can be installed from the source. @@ -194,7 +189,7 @@ Contributing Please note that this project adheres to the [Contributing Guide](CONTRIBUTING.md). If you want to contribute to this project, please first read through the guide. -If you have any questions, bug reports, or feature requests, please either discuss then in [issues](https://github.com/nedtaylor/athena/issues). +If you have any questions, bug reports, or feature requests, please either discuss then in [issues](https://github.com/ExeQuantCode/raffle/issues). License @@ -225,4 +220,16 @@ If you use this code, please cite our papers: doi = {10.1103/PhysRevLett.132.066201}, url = {https://link.aps.org/doi/10.1103/PhysRevLett.132.066201} } + +@article{Taylor2025RAFFLEActiveLearning, + title = {RAFFLE: Active learning accelerated interface structure prediction}, + author = {Taylor, Ned Thaddeus and Pitfield, Joe and Davies, Francis Huw and Hepplestone, Steven Paul}, + year = {2025}, + eprint={2504.02528}, + archivePrefix={arXiv}, + primaryClass={cond-mat.mtrl-sci}, + doi = {10.48550/ARXIV.2504.02528}, + url = {https://arxiv.org/abs/2504.02528}, + publisher = {arXiv}, +} ``` diff --git a/docs/RAFFLE.bib b/docs/RAFFLE.bib new file mode 100644 index 00000000..8f47ebeb --- /dev/null +++ b/docs/RAFFLE.bib @@ -0,0 +1,26 @@ +@article{Pitfield2024PredictingPhaseStability, + title = {Predicting Phase Stability at Interfaces}, + author = {Pitfield, J. and Taylor, N. T. and Hepplestone, S. P.}, + journal = {Phys. Rev. Lett.}, + volume = {132}, + issue = {6}, + pages = {066201}, + numpages = {8}, + year = {2024}, + month = {Feb}, + publisher = {American Physical Society}, + doi = {10.1103/PhysRevLett.132.066201}, + url = {https://link.aps.org/doi/10.1103/PhysRevLett.132.066201} +} + +@article{Taylor2025RAFFLEActiveLearning, + title = {RAFFLE: Active learning accelerated interface structure prediction}, + author = {Taylor, Ned Thaddeus and Pitfield, Joe and Davies, Francis Huw and Hepplestone, Steven Paul}, + year = {2025}, + eprint={2504.02528}, + archivePrefix={arXiv}, + primaryClass={cond-mat.mtrl-sci}, + doi = {10.48550/ARXIV.2504.02528}, + url = {https://arxiv.org/abs/2504.02528}, + publisher = {arXiv}, +} diff --git a/docs/source/conf.py b/docs/source/conf.py index 6eef9f79..e059c6e2 100644 --- a/docs/source/conf.py +++ b/docs/source/conf.py @@ -21,6 +21,13 @@ # -- General configuration master_doc = 'index' +# Identify the branch of the documentation +on_rtd = os.environ.get('READTHEDOCS') == 'True' +if on_rtd: + git_branch = os.environ.get("READTHEDOCS_GIT_IDENTIFIER", "main") +else: + git_branch = "main" # or get from git directly with subprocess + extensions = [ 'sphinx.ext.duration', 'sphinx.ext.doctest', @@ -31,8 +38,13 @@ 'sphinx.ext.napoleon', 'sphinx.ext.viewcode', 'sphinx_rtd_theme', + 'sphinx.ext.extlinks', ] +extlinks = { + 'git': ('https://github.com/ExeQuantCode/RAFFLE/blob/' + git_branch + '/%s', 'git: %s') +} + intersphinx_mapping = { 'python': ('https://docs.python.org/3/', None), 'sphinx': ('https://www.sphinx-doc.org/en/master/', None), diff --git a/docs/source/faq.rst b/docs/source/faq.rst new file mode 100644 index 00000000..bba37cdd --- /dev/null +++ b/docs/source/faq.rst @@ -0,0 +1,123 @@ +.. _faq: + +========================== +Frequently Asked Questions +========================== + + +Issues with installation +======================== + +We have found that there are some issues with the installation of RAFFLE on some systems. +These often relate to the Fortran and C compilers. + +Pip pointing to incorrect Fortran and C compilers +------------------------------------------------- + +If you are using pip to install RAFFLE, you may encounter an issue where pip points to the wrong Fortran and C compilers (this can happen with both local installation and installation from PyPI). +This can happen if you have multiple versions of gfortran and gcc installed on your system, or if you have installed them using a package manager such as Homebrew. +To fix this, you can set the environment variables ``CC`` and ``FC`` to point to the correct compilers before running pip. +To do this, run the following commands: + +.. code-block:: bash + + export CC=$(which gfortran) + export FC=$(which gfortran) + export CXX=$(which g++) + +This will set the environment variables to point to the correct compilers (the ones you currently have in your path). + +However, we have found this to not always work either. +So, another option is to run the following line to install RAFFLE: + +.. code-block:: bash + + CC= FC= CXX= pip install --upgrade raffle + +Installing on MacOS (Homebrew) +------------------------------ + +RAFFLE is developed on Linux and MacOS, and should work on both. +However, there are likely some additional steps required to install RAFFLE on MacOS. +This is because **it is not recommended to rely on the Mac system Python, or Fortran and C compilers**. + +The recommended way to install Python, gfortran and gcc on MacOS is to use `Homebrew `_. +First, install Homebrew by following the guide on their website. + +Once Homebrew is installed, you can install the required dependencies by running: + +.. code-block:: bash + + brew install python + brew install gcc + brew install gfortran + export CC=$(brew --prefix gfortran) + export FC=$(brew --prefix gcc) + +Confirm a successful Python installation by running: + +.. code-block:: bash + + python --version + whereis python + +This should show the correct Python version (3.11 or later) and path. + +Next, if you are using ``pip``, then the following command is found to result in the least issues: + +.. code-block:: bash + + python -m pip install --upgrade . + +This ensures that the correct Python version is being called, and that the correct version of ``pip`` is being used. + + +Issues with running RAFFLE +========================== + +Sometimes, RAFFLE installs correctly, but you may encounter issues when running it. +This is often due to missing dependencies or incorrect environment variables. + +Missing Fortran libraries +-------------------------- + +Sometimes, installation works fine, but you may encounter an error when running RAFFLE that looks like this: + +.. code-block:: text + + ImportError: libgfortran.so.5: cannot open shared object file: No such file or directory + +To fix this, you need to install the correct version of the gfortran library. +If you are using a conda environment, you can do this by running the following command: + +.. code-block:: bash + + conda install -c conda-forge libgfortran-ng libgfortran5 + + +General +======= + +.. _cite: + +How to cite RAFFLE? +-------------------- + +If you use RAFFLE in your research, please cite the following papers: + + + | Joe Pitfield, Ned Thaddeus Taylor, Steven Paul Hepplestone, + | Predicting Phase Stability at Interfaces, + | Phys. Rev. Lett. 132, 066201, 2024. + | doi: 10.1103/PhysRevLett.132.066201 + +and + + | Ned Thaddeus Taylor, Joe Pitfield, Steven Paul Hepplestone, + | RAFFLE: Active learning accelerated interface structure prediction, + | arXiv, 2504.02528v1, 2025. + | doi: 10.48550/arXiv.2504.02528 + +BibTex (:git:`bibliography `): + +.. literalinclude:: ../RAFFLE.bib diff --git a/docs/source/index.rst b/docs/source/index.rst index 2776a729..9ab5cdec 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -11,7 +11,7 @@ Although the package comes with a built-in atomic structure reader and writer, i The code is provided freely available under the `GNU General Public License v3.0 `_. -An example +An example .. code-block:: python @@ -23,7 +23,7 @@ An example from mace.calculators import mace_mp generator = raffle_generator() - + generator.distributions.set_history_len(10) calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu') host = Atoms('C', positions=[[0, 0, 0]], cell=[10, 10, 10]) @@ -35,13 +35,18 @@ An example num_structures_old = 0 for i in range(10): - generator.generate( + structures = generator.generate( num_structures = 2, stoichiometry = { 'C': 7 } ) - structures = generator.get_structures(calc) - generator.distributions.update(structures[num_structures_old:]) - num_structures_old = len(structures) + for structure in structures: + optimiser = FIRE(structure) + optimiser.run(fmax=0.05) + + generator.distributions.update(structures) + num_structures_old += len(structures) + if generator.distributions.is_converged(): + break structures = generator.get_structures(calc) for structure in structures: @@ -50,7 +55,7 @@ An example energy=structure.get_potential_energy(), forces=structure.get_forces() ) - + write('structures.traj', structures) .. toctree:: @@ -60,6 +65,7 @@ An example about install tutorials/index + faq Python API .. Indices and tables @@ -67,4 +73,4 @@ An example .. * :ref:`genindex` .. * :ref:`modindex` -.. * :ref:`search` \ No newline at end of file +.. * :ref:`search` diff --git a/docs/source/install.rst b/docs/source/install.rst index 74782de4..8457f388 100644 --- a/docs/source/install.rst +++ b/docs/source/install.rst @@ -14,7 +14,7 @@ or .. code-block:: bash - pip install 'raffle[ase]' + pip install raffle Once this is done, RAFFLE is ready to be used. @@ -65,10 +65,6 @@ Requirements - `sckit-build-core `_ (>=0.11) - `cmake `_ (>=3.17) - `ninja `_ (>=1.10) or `GNU Make `_ - -Optional --------- - - `ASE `_ (>=3.23) Installation using pip @@ -79,7 +75,7 @@ The package is directly available via PyPI, so can be installed without download .. code-block:: bash - pip install 'raffle[ase]' + pip install raffle This will install the RAFFLE package and all its dependencies in the default location. This is the recommended method of installation, as it is the easiest and most straightforward way to get started with RAFFLE. @@ -98,10 +94,8 @@ Once the library is cloned, navigate to the root directory of the repository and .. code-block:: bash - pip install --upgrade .[ase] - + pip install --upgrade . -The optional ``[ase]`` flag is used to install the ASE interface, which is not required for the core functionality of RAFFLE, but is recommended (and examples rely on it). To install the serial version of RAFFLE, include the ``--config-settings`` flag in the pip install command: @@ -225,44 +219,15 @@ To install the serial version of RAFFLE, run the following commands: make make install +Issues with installation +======================== -Installing on MacOS (Homebrew) -============================== - -RAFFLE is developed on Linux and MacOS, and should work on both. -However, there are likely some additional steps required to install RAFFLE on MacOS. -This is because **it is not recommended to rely on the Mac system Python, or Fortran and C compilers**. - -The recommended way to install Python, gfortran and gcc on MacOS is to use `Homebrew `_. -First, install Homebrew by following the guide on their website. - -Once Homebrew is installed, you can install the required dependencies by running: - -.. code-block:: bash - - brew install python - brew install gcc - brew install gfortran - export CC=$(brew --prefix gfortran) - export FC=$(brew --prefix gcc) - -Confirm a successful Python installation by running: - -.. code-block:: bash - - python --version - whereis python - -This should show the correct Python version (3.11 or later) and path. - -Next, if you are using ``pip``, then the following command is found to result in the least issues: - -.. code-block:: bash - - python -m pip install --upgrade .[ase] - -This ensures that the correct Python version is being called, and that the correct version of ``pip`` is being used. +We have found that there are some issues with the installation of RAFFLE on some systems. +These often relate to the Fortran and C compilers. +We provide a list of common issues and their solutions in the :doc:`Frequently Asked Questions (FAQ) `. section of the documentation. +If you encounter any issues with the installation, please check the :doc:`FAQ ` section first. +If you are still having issues, please open an issue on the GitHub repository and we will do our best to help you. Testing the installation diff --git a/docs/source/references.bib b/docs/source/references.bib index 932d36e4..72d03d05 100644 --- a/docs/source/references.bib +++ b/docs/source/references.bib @@ -11,3 +11,17 @@ @article{Christiansen2022AtomisticGlobalOptimization year = {2022}, month = aug } + +@article{Schusteritsch2014PredictingInterfaceStructures, + title = {Predicting interface structures: From {SrTiO$_3$} to graphene}, + volume = {90}, + ISSN = {1550-235X}, + url = {http://dx.doi.org/10.1103/PhysRevB.90.035424}, + DOI = {10.1103/physrevb.90.035424}, + number = {3}, + journal = {Physical Review B}, + publisher = {American Physical Society (APS)}, + author = {Schusteritsch, Georg and Pickard, Chris J.}, + year = {2014}, + month = jul +} diff --git a/docs/source/tutorials/Si-Ge_tutorial.rst b/docs/source/tutorials/Si-Ge_tutorial.rst index 2da2b308..0819fd09 100644 --- a/docs/source/tutorials/Si-Ge_tutorial.rst +++ b/docs/source/tutorials/Si-Ge_tutorial.rst @@ -13,7 +13,7 @@ The example script can be found in the following directory: .. code-block:: bash - raffle/example/python_pkg/Si-Ge_learn/learn.py + raffle/example/python_pkg/Si-Ge_learn/DRAFFLE/learn.py We recommend reading through the file and running it to understand the process of learning and generating structures. However, we will provide a brief overview of the script here. @@ -28,7 +28,7 @@ First, we must import the required packages: import numpy as np Next, we need to set up the RAFFLE generator and the calculator to calculate the energies of the structures. -In this example, we use the CHGNet calculator: +In this example, we use the MACE calculator: .. code-block:: python @@ -94,7 +94,6 @@ This is to demonstrate the ability of RAFFLE to learn from scratch. Finally, the script generates structures using the generator. The generator is given the host structures. Finally, the generator is run for each host structure, providing a unique stoichiometry each time and using a custom method ratio. -The .. code-block:: python diff --git a/docs/source/tutorials/agox_tutorial.rst b/docs/source/tutorials/agox_tutorial.rst new file mode 100644 index 00000000..c2537660 --- /dev/null +++ b/docs/source/tutorials/agox_tutorial.rst @@ -0,0 +1,145 @@ +.. agox: + +============= +AGOX tutorial +============= + +RAFFLE is implemented into AGOX as a generator, allowing it to be used in conjunction with other AGOX features such database management and optimisation routines. +The generator is designed to be used with the AGOX framework (:footcite:t:`Christiansen2022AtomisticGlobalOptimization`), which provides a user-friendly way to set up and run RAFFLE-based structure searches. + +This tutorial will guide you through the process of setting up and using the RAFFLE generator within AGOX. +The example script can be found in the following directory: + +.. code-block:: bash + + raffle/example/python_pkg/agox_runs/Si-Ge_run/agox_run.py + +This script utilises the `hex` slurm experiment management package. +The script is designed to run on a slurm cluster, but can also be run locally by removing the slurm-specific code. +`hex` can be installed via pip: + +.. code-block:: bash + + pip install hex + +Documentation for the `hex` package can be found here: https://gitlab.com/Mads-Peter/shephex/ + +Documentation for the AGOX framework can be found here: https: https://agox.gitlab.io/agox/ + +Currently, the RAFFLE generator is only available on the `raffle_generator` branch of AGOX. +To use the RAFFLE generator, you need to install the `raffle_generator` branch of AGOX: + +.. code-block:: bash + + git clone -b raffle_generator https://gitlab.com/agox/agox.git + cd agox + pip install -e . + +The RAFFLE generator differs slightly from the standard AGOX generator, as it requires a host structure to be provided directly to the generator. + +An environment must be set up for the search, this defines the host structure, the stoichiometry of atoms to be added, and the bounding box for the search. +The bounding box must first be defined in terms of a lower left and upper right corner, which can be done using the `bounds_to_confinement` function. +The `bounds_to_confinement` function is used to convert the bounding box coordinates into the `confinement_corner` and `confinement_cell` parameters required by the `Environment` class in AGOX. + +.. code-block:: python + + from agox.generators.raffle import bounds_to_confinement + + confinement_corner, confinement_cell = bounds_to_confinement( + [ + [0.0, 0.0, 0.0], + [1.0, 1.0, 1.0] + ], + template + ) + +The `bounds_to_confinement` function takes a list of two points defining the lower left and upper right corners of the bounding box, and the host structure. + +The environment is defined as follows: + +.. code-block:: python + + from agox.environments import Environment + + environment = Environment( + template = template, + symbols = symbols, + confinement_cell = confinement_cell, + confinement_corner = confinement_corner, + ... + ) + +The `template` is the host structure, an ASE atoms object, which can be created using ASE, ARTEMIS, or read in from a file. +The `symbols` is an alphanumeric string defining the stoichiometry of atoms to be added, e.g. 'Si2Ge2' for a 2:2 ratio of Si to Ge. + +A database object must be attached to the search, which is used to store the generated structures. +The database can be created using the `Database` class in AGOX in the following way: + +.. code-block:: python + + from agox.databases import Database + + db_path = f"../database.db" + database = Database(filename=db_path, order=5) + database.restore_to_memory() + +The `order` parameter defines the order in which the database is called in the AGOX framework; more can be read about this in the AGOX documentation. + +The RAFFLE generator can then be set up using the `RaffleGenerator` class in AGOX: + +.. code-block:: python + + from agox.generators.raffle import RaffleGenerator + + generator = RaffleGenerator( + **environment.get_confinement(), + host = template, + database = database, + environment = environment, + species = symbols, + n_structures = 5, + ... + ) + +This sets up the RAFFLE generator to generate 5 structures each iteration, using the host structure and the environment defined earlier. + +Evaluators and structure filters can be set up as usual in AGOX. +For example, to set up an evaluator to perform structural optimisation, and a pre- and post-process filter that removes structures with bondlengths less than a certain value, you can use the following code: + +.. code-block:: python + + from agox.evaluators import LocalOptimizationEvaluator + from agox.postprocessors.minimum_dist import MinimumDistPostProcess + + evaluator = LocalOptimizationEvaluator( + mace, + gets = {"get_key": "candidates"}, + store_trajectory = False, + optimizer_run_kwargs = {"fmax": 0.05, "steps": 200}, + order = 3, + number_to_evaluate = 5, + constraints = environment.get_constraints(), + fix_template = False, + ) + + minimum_dist_pre = MinimumDistPostProcess( + c1 = 0.6, + c2 = 5, + order=1.5, + ) + minimum_dist_post = MinimumDistPostProcess( + c1 = 0.6, + gets = {"get_key" : "evaluated_candidates"}, + sets = {"set_key" : "evaluated_candidates"}, + c2 = 5, + order = 3.5, + ) + +Finally, the AGOX search can be set up and run using the `AGOX` class in AGOX: + +.. code-block:: python + + agox = AGOX(generator, minimum_dist_pre, minimum_dist_post, database, evaluator, seed=seed) + + ## Run the AGOX search for N_iterations + agox.run(N_iterations=40) diff --git a/docs/source/tutorials/aluminium_tutorial.rst b/docs/source/tutorials/aluminium_tutorial.rst index cea6c158..2bf59ae5 100644 --- a/docs/source/tutorials/aluminium_tutorial.rst +++ b/docs/source/tutorials/aluminium_tutorial.rst @@ -13,7 +13,7 @@ The example script can be found in the following directory: .. code-block:: bash - raffle/example/python_pkg/Al_learn/learn.py + raffle/example/python_pkg/Al_learn/DRAFFLE/learn.py We recommend reading through the file and running it to understand the process of learning and generating structures. However, we will provide a brief overview of the script here. diff --git a/docs/source/tutorials/generating_tutorial.rst b/docs/source/tutorials/generating_tutorial.rst index 579e2497..6d38e725 100644 --- a/docs/source/tutorials/generating_tutorial.rst +++ b/docs/source/tutorials/generating_tutorial.rst @@ -6,9 +6,9 @@ Generating structures ===================== -This tutorial will arguments associated with the generating procedure of a RAFFLE generator. +This tutorial will detail the `generate` procedure for generating structures using the RAFFLE generator. -The generating procedure is the process of adding atoms to the host structure to generate new structures. +The `generator` procedure is the process of adding atoms to the host structure to generate new structures. .. note:: The host structure must be set before generating structures. See :doc:`Host tutorial ` for more information. @@ -28,6 +28,16 @@ The arguments are as follows: - ``calc``: The calculator to attach to the generated structures. - ``seed``: The seed for the random number generator. - ``verbose``: The verbosity level of the generator. +- ``return_exit_code``: Whether to return the exit code of the generator. + + +The accepted keys for the ``method_ratio`` dictionary are: + +- ``min`` (or ``minimum`` or ``global``): The minimum method. +- ``walk``: The walk method. +- ``grow`` or (``growth``): The grow method. +- ``void``: The void method. +- ``rand`` or (``random``): The random method. Example @@ -37,30 +47,34 @@ The following example demonstrates how to generate structures using the RAFFLE g .. code-block:: python - from raffle import Generator + from raffle.generator import raffle_generator from mace.calculators import mace_mp + ... # Define an ASE Atoms object for the host structure + # Set the host structure - generator = Generator() - generator.set_host('host.xyz') + generator = raffle_generator() + generator.set_host(host) # Set the generating arguments - generator.set_generating(num_structures=10, - stoichiometry={'Al': 1, 'O': 2}, - method_ratio={ - 'min': 5.0, - 'walk': 3.0, - 'grow': 2.0 - 'void': 1.0 - 'rand': 0.1 - }, - settings_out_file='settings.json', - calc=mace_mp(), - seed=42, - verbose=1) - - # Generate the structures - generator.generate() + generator.generate( + num_structures = 10, + stoichiometry = {'Al': 1, 'O': 2}, + method_ratio = { + 'min': 5.0, + 'walk': 3.0, + 'grow': 2.0 + 'void': 1.0 + 'rand': 0.1 + }, + settings_out_file = 'settings.json', + calc = mace_mp(), + seed = 42, + verbose = 1, + return_exit_code = False + ) + + The above example generates 10 structures with a stoichiometry of 1 Al and 2 O atoms. The five methods are used with the specified ratios, with the values being renormalised to sum to 1 after the input. @@ -82,9 +96,16 @@ The generated structures are returned as a list of ASE Atoms objects. .. code-block:: python - structures, status = generator.generate() + structures = generator.generate() The ``structures`` variable contains the list of generated structures for that iteration + +Optionally, if the ``return_exit_code`` argument is set to ``True``, the exit code of the generator can be retrieved using the following command: + +.. code-block:: python + + structures, status = generator.generate(return_exit_code=True) + The ``status`` variable contains the status of the generation process, which can be used to check for errors. A successful generation will return a status of 0, while an error will return a non-zero status. diff --git a/docs/source/tutorials/graphene_grain_boundary_tutorial.rst b/docs/source/tutorials/graphene_grain_boundary_tutorial.rst new file mode 100644 index 00000000..9b8f2733 --- /dev/null +++ b/docs/source/tutorials/graphene_grain_boundary_tutorial.rst @@ -0,0 +1,121 @@ +.. graphene_grain_boundary_tutorial: + +================================ +Graphene grain boundary tutorial +================================ + +This tutorial will guide you through the process of performing RAFFLE-based structure search for a graphene grain boundary. + +The tutorial follows the graphene grain boundary studied by :footcite:t:`Schusteritsch2014PredictingInterfaceStructures`. +The tutorial is designed to show how a RAFFLE generator can identify multiple statistically accessible grain boundary configurations with just the prior knowledge of pristine graphene. +The tutorial also includes a convergence test to determine when the learning process is likely complete. + +The example script can be found in the following directory: + +.. code-block:: bash + + raffle/example/python_pkg/graphene_grain_boundary/DRAFFLE/learn.py + +It is recommended to read through the file and run it to understand the process of learning and generating structures. +It is also recommended to run the script in a subdirectory to avoid cluttering the main directory with files. +However, a brief overview of the script is provided here. + +First, we must import the required packages: + +.. code-block:: python + + from ase import build + from ase.io import read + from ase.constraints import FixAtoms + from raffle.generator import raffle_generator + from mace.calculators import mace_mp + import numpy as np + from pathlib import Path + + script_dir = Path(__file__).resolve().parent + + +Next, we need to set up the RAFFLE generator and the calculator to calculate the energies of the structures. +In this example, we use the MACE calculator: + +.. code-block:: python + + generator = raffle_generator() + generator.distributions.set_history_len(8) + + calc = mace_mp(model="mace-mpa-0-medium.model") + +.. note:: + Choice of calculator is important. + The calculator should be valid within and near the chemical environment of the structures being generated. + If this is the case, it can accurately identify local minima and provide a good representation of the energy landscape. + This example uses the [MACE-MPA-0 calculator](https://github.com/ACEsuit/mace-mp/releases/tag/mace_mpa_0), which reliably reproduces the reconstructions found in the literature. + To use the MACE-MPA-0 calculator, you will need to download the model file from the link provided and place it in the same directory as the script (and install the MACE package using `pip install mace-torch`, version 0.3.10 or later). + +The host is two sheets of graphene separated by a vacuum region of roughly 3.4 Å (in the literature, the distance is set to 3.0 Å). +The other ends of the sheets are terminated with hydrogen atoms. +The host is read in from a file, but it can also be generated using the ARTEMIS generator. + + .. code-block:: python + + host = read(script_dir / ".." / "POSCAR_host_gb") + generator.set_host(host) + +We then need to set up the RAFFLE generator by creating the descriptor. + +.. code-block:: python + + graphene = read(script_dir / ".." / "POSCAR_graphene") + h2 = build.molecule("H2") + graphene.calc = calc + C_reference_energy = graphene.get_potential_energy() / len(graphene) + h2.calc = calc + H_reference_energy = h2.get_potential_energy() / len(h2) + generator.distributions.set_element_energies( + { + 'C': C_reference_energy, + 'H': H_reference_energy, + } + ) + + initial_database = [graphene] + generator.distributions.create(initial_database) + +Finally, the script generates structures using the generator. + + +.. code-block:: python + + generator.set_host(host) + generator.set_bounds([[0.20, 0, 0.18], [0.30, 1, 0.33]]) + converged = False + for iter in range(40): + # generate the structures + structures, exit_code = generator.generate( + num_structures = 5, + stoichiometry = { 'C': 15 }, + seed = iter, + method_ratio = {"void": 0.1, "rand": 0.01, "walk": 0.25, "grow": 0.25, "min": 1.0}, + verbose = 0, + calc = calc + ) + + for structure in structures: + c = FixAtoms(indices=[atom.index for atom in structure if atom.symbol == 'H']) + structure.set_constraint(c) + + generator.distributions.update(structures) + if generator.distributions.is_converged(threshold=1e-3): + converged = True + break + + if not converged: + print("Convergence not reached after 40 iterations.") + else: + print("Convergence reached after {} iterations.".format(iter)) + + structures = generator.get_structures() + write('structures.traj', structures) + + +.. footbibliography:: diff --git a/docs/source/tutorials/host_tutorial.rst b/docs/source/tutorials/host_tutorial.rst index ae45076d..d4f43559 100644 --- a/docs/source/tutorials/host_tutorial.rst +++ b/docs/source/tutorials/host_tutorial.rst @@ -46,6 +46,39 @@ Now we shall initialise an atoms object and set it as the host structure. generator.set_host(host) +Preparing the host structure +---------------------------- + +If a vacuum region has not been set within the host structure (i.e. a region with no atoms between two constituent substructures), the `prepare_host` method can be used to introduce such a region. +The `prepare_host` method will remove atoms from the host structure within a specified distance from the interface location and returns a dictionary of the removed stoichiometry. +The interface location is the location of the interface in the host structure and can be identified using `ARTEMIS `_. + +Below is an example of how to use both ARTEMIS and RAFFLE to prepare the host structure. + +.. code-block:: python + + # Import the required modules + from artemis.generator import artemis_generator + artemis_generator = artemis_generator() + + # Return the interface location using ARTEMIS + location, axis = artemis_generator.get_interface_location( host, return_fractional = True ) + print("Interface found at", location, "along", axis) + + # Prepare the host structure + missing_stoich = generator.prepare_host( + interface_location = location, + depth = 2.0, + location_as_fractional = True + ) + print("missing_stoich", missing_stoich) + + # Visualise the prepared host structure + from ase.visualize import view + host_modified = generator.get_host() + view(host_modified) + + Defining the bounding box -------------------------- @@ -58,6 +91,6 @@ The limits are expressed in fractional coordinates relative to the lattice vecto a_min = 0.0; b_max = 0.0; c_min = 0.3 a_max = 1.0; b_max = 1.0; c_max = 0.8 generator.set_bounds( [ - [a_min, b_min, c_max], + [a_min, b_min, c_min], [a_max, b_max, c_max] ] ) diff --git a/docs/source/tutorials/index.rst b/docs/source/tutorials/index.rst index 93a44529..bf559821 100644 --- a/docs/source/tutorials/index.rst +++ b/docs/source/tutorials/index.rst @@ -34,3 +34,11 @@ Whilst RAFFLE is a random sturcture search package designed primarlily for inter aluminium_tutorial Si-Ge_tutorial + graphene_grain_boundary_tutorial + agox_tutorial + +.. toctree:: + :maxdepth: 2 + :caption: Visualisation: + + visualisation diff --git a/docs/source/tutorials/parameters_tutorial.rst b/docs/source/tutorials/parameters_tutorial.rst index b39f2d06..2537ac07 100644 --- a/docs/source/tutorials/parameters_tutorial.rst +++ b/docs/source/tutorials/parameters_tutorial.rst @@ -14,6 +14,7 @@ For a guide on how to build a database, see the :doc:`Databases tutorial ` + +We can now use this to compare the initial descriptor with the updated descriptor after generating new structures. + +.. code-block:: python + + # Generate new structures and update the descriptor + structures = [ + # List of structures to be generated + ] + generator.distributions.update(structures) + + # Retrieve the updated descriptor + descriptor_new = generator.get_descriptor() + + # Print the updated descriptor on the plots and compare + ... + + +Visualising a RAFFLE fingerprint +-------------------------------- + +RAFFLE fingerprints are the distribution functions for each structure in the learning database. +These are then weighted by energy (formation or convex hull) to form the RAFFLE descriptor. + +However, the individual fingerprints can also be extracted and visualised. + +The `raffle_generator` object has a method `generate_fingerprint()` that returns the distribution functions for a provided structure. +The output is a list of three numpy arrays, with the first array containing the 2-body fingerprint, the second array containing the 3-body fingerprint, and the third array containing the 4-body fingerprint. +Each `n`-body fingerprint is a 2D array, with the first column containing the species index (or element pair index for the 2-body fingerprint) and the second column containing the binned fingerprint value. +Like above, the bin lengths are set either explicitly or determined by the `cutoff_min`, `cutoff_max`, and `width` components of the generator. +Here is an example of how to use the `generate_fingerprint()` method: + +.. code-block:: python + + # Initialise RAFFLE generator + from raffle.generator import raffle_generator + + generator = raffle_generator() + + # Optional parameters + generator.distributions.set_width([0.04, np.pi/160.0, np.pi/160.0]) + generator.distributions.set_cutoff_min([0.5, 0.0, 0.0]) + generator.distributions.set_cutoff_max([6.0, np.pi, np.pi]) + + # Structure to obtain the fingerprint for + structure = Atoms( + # Structure to be used for the fingerprint + ) + + fingerprint = generator.distributions.generate_fingerprint(structure) + +This can then be visualised in a similar way to the descriptor. + +.. code-block:: python + + # Create a figure with 3 subplots side by side + fig, axes = plt.subplots(1, 3, figsize=(18, 5)) + + # Plot for each n-body function (2-body, 3-body, 4-body) + for j in range(3): + # Calculate x-axis values + x = np.arange(generator.distributions.cutoff_min[j], + generator.distributions.cutoff_max[j] + generator.distributions.width[j], + generator.distributions.width[j]) + + # Plot on the respective subplot + for idx in range(len(fingerprint[j])): + axes[j].plot(x, fingerprint[j][idx,:]) + + # Set labels and title for each subplot + axes[j].set_ylabel('Fingerprint value') + axes[j].set_title(f'{j+2}-body fingerprint') + + axes[0].set_xlabel('Distance (Å)') + axes[1].set_xlabel('3-body angle (radians)') + axes[2].set_xlabel('Improper dihedral angle (radians)') + plt.tight_layout() + plt.show() + +An example python notebook is provided in :git:`examples/python_pkg/visualisation/fingerprint.ipynb `. + + +Visualising RAFFLE probability density +-------------------------------------- + +RAFFLE probability density is the probability of finding a given element in a given position in the system. +This is calculated by the RAFFLE generator and can be visualised using the `get_probability_density()` method. +The output is a 2D array, with the first column containing the coordinates (spatial and species) the second column containing the binned probability density value. + +A structure is provided to the `get_probability_density()`, along with a list of elements to calculate the probability density for. +These elements must be present in the RAFFLE descriptor. + +An example of how to use the `get_probability_density()` method is shown below: + +.. code-block:: python + + # Initialise RAFFLE generator + from raffle.generator import raffle_generator + + generator = raffle_generator() + + generator.distributions.set_element_energies( + { + # reference energies for all elements in the systems + } + ) + + database = [ + # List of structures in the learning database + ] + generator.distributions.create(database) + + # Structure to obtain the probability density for + structure = Atoms( + # Structure to be used for the probability density + ) + + species = 'SiGe' + + probability_density, grid = generator.get_probability_density(structure, species, return_grid=True) + +The first index of the first column of `probability_density` is the x-coordinate, the second index is the y-coordinate, and the third index is the z-coordinate. +The fourth index is the distance between the position and the nearest atom (i.e. the void value). +The fifth index onwards is the species index (in order of the species list provided). +The second column is the site index. + +For a more extensive example, see the `examples/python_pkg/visualisation/probability_density.ipynb` notebook. +This also provides a visualisation of the probability density using the `matplotlib` library. diff --git a/example/data/MoS2_vasp.xyz b/example/data/MoS2_vasp.xyz new file mode 100644 index 00000000..71f77872 --- /dev/null +++ b/example/data/MoS2_vasp.xyz @@ -0,0 +1,1608 @@ +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.012751584147944148 -4.512611098013596e-05 -0.00046572268644603105 -4.512611098013596e-05 0.01281075365445752 -0.00020623194453743462 -0.00046572268644603105 -0.00020623194453743462 0.0190826277222382" free_energy=-40.94002857 energy=-40.93648336 pbc="T T T" +Mo 0.69321000 -0.08518000 12.69614000 -0.00590100 -0.00329500 -0.00140900 +Mo 2.25813000 -1.02319000 3.60085000 0.00657800 0.00329900 -0.00345200 +S 2.25626000 0.81737000 5.11000000 0.00492300 0.00251600 -0.00570400 +S 2.29060000 0.83670000 11.12771000 -0.01485200 -0.00651500 0.00794700 +S 2.29280000 0.83760000 9.19344000 0.00605000 0.00352900 -0.00195900 +S 2.29015000 -1.00467000 1.17083000 0.00320300 0.00046600 0.00457800 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.013879917926212196 0.024112428990949862 0.0015112940537048687 0.024112428990949862 0.0009099933060264014 -0.0012579387152670154 0.0015112940537048687 -0.0012579387152670154 0.010273705024968494" free_energy=-39.8571131 energy=-39.85105975 pbc="T T T" +Mo 0.05941000 0.05172000 12.64294000 -0.00004500 -0.01149700 0.00407200 +Mo 0.91806000 -1.39237000 1.68570000 -0.00415900 -0.00167800 -0.00376400 +S 1.71782000 -0.85674000 11.10653000 -0.00104000 -0.00841200 -0.00335200 +S 1.56325000 1.92603000 7.90461000 -0.00214300 -0.00230100 0.01228000 +S 1.90463000 -0.12354000 6.67238000 -0.00477700 0.01739400 -0.00843700 +S 2.44749000 -0.48811000 3.22467000 0.01216400 0.00649400 -0.00079900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.018723010690932185 0.0005827884316110974 0.00010139331574997354 0.0005827884316110974 0.01802021676335773 8.200718840498014e-05 0.00010139331574997354 8.200718840498014e-05 0.014111490397800719" free_energy=-44.99658413 energy=-44.99704239 pbc="T T T" +Mo 3.07343000 0.18587000 12.21763000 -0.00102000 0.00175300 -0.01356400 +Mo 0.67099000 -1.15849000 5.63211000 0.00104200 -0.00127200 0.01708000 +S 1.47907000 -0.73448000 0.66919000 -0.00331000 -0.00054100 -0.00703300 +S 0.67124000 0.68348000 4.08049000 0.00345500 -0.00166700 0.00646700 +S 1.47857000 -0.73496000 10.66515000 0.00102800 0.00335300 0.00622900 +S 0.67162000 0.68348000 7.18475000 -0.00119500 -0.00162600 -0.00917800 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.004345850457188247 -9.29423123935276e-05 0.00019168922827412664 -9.29423123935276e-05 0.0029294710327606847 -0.003286784947199249 0.00019168922827412664 -0.003286784947199249 0.009792940301529085" free_energy=-44.24109016 energy=-44.24260602 pbc="T T T" +Mo 2.74553000 0.20752000 0.62951000 0.00673400 0.00215000 0.00245500 +Mo 1.27418000 -1.36506000 7.12759000 0.00262800 0.00567600 -0.01061500 +S 1.27408000 0.47979000 5.57737000 0.00249200 0.00577600 -0.01288200 +S 1.27425000 0.47485000 8.67734000 0.00262300 0.00580300 -0.00713900 +S 1.15097000 1.13040000 12.17808000 -0.00692100 -0.01034700 0.01420500 +S 1.15104000 -0.71475000 2.18087000 -0.00755600 -0.00905900 0.01397500 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.0703890186237325 0.00030087194741320244 0.0007372345749310787 0.00030087194741320244 0.07119019745965825 -0.0011448363283968848 0.0007372345749310787 -0.0011448363283968848 0.0014286439898599226" free_energy=-41.44447238 energy=-41.44726319 pbc="T T T" +Mo 1.52133000 -2.46733000 0.30054000 0.00827700 -0.00995500 -0.01704400 +Mo 1.54031000 1.18316000 4.30288000 0.00159100 0.01005600 0.02687500 +S 1.53991000 -0.66038000 5.76916000 0.00035400 0.00944000 -0.07631800 +S 1.52070000 1.21714000 11.84249000 0.00797600 -0.01023200 0.02148800 +S 1.52126000 1.21592000 1.84969000 0.00839200 -0.01000500 0.03784100 +S 1.71003000 -2.55756000 8.74166000 -0.02659100 0.01069500 0.00715900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.004419550196946676 0.00022001319668738483 0.0011755882438601118 0.00022001319668738483 0.004370772803127899 -0.00014257479296255127 0.0011755882438601118 -0.00014257479296255127 0.013468533818216106" free_energy=-44.26173069 energy=-44.26347401 pbc="T T T" +Mo 0.06983000 0.07610000 0.12957000 0.00588500 0.01212000 -0.00647300 +Mo 1.95130000 1.56174000 6.61873000 -0.00657700 -0.01267900 0.00930800 +S 1.95111000 -2.12193000 5.06607000 -0.00938500 -0.00902800 0.00673300 +S 1.66378000 0.99729000 11.67749000 0.00597300 0.01216000 -0.00526900 +S 1.95141000 -0.28029000 8.17168000 -0.00170000 -0.01465000 0.00403400 +S 1.66562000 0.99690000 1.68155000 0.00580400 0.01207800 -0.00833300 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.018812251788414065 -3.272423234700592e-05 0.00016119945619418692 -3.272423234700592e-05 0.018850262578990695 -5.725336321172713e-05 0.00016119945619418692 -5.725336321172713e-05 0.015581403246000979" free_energy=-45.00692663 energy=-45.00739652 pbc="T T T" +Mo 1.69285000 2.56633000 0.10221000 -0.00951000 -0.00632600 0.01612000 +Mo 1.42578000 -1.29897000 6.66067000 0.00992700 0.00599200 -0.00306400 +S 1.69232000 -1.11692000 11.65019000 -0.00536900 -0.00841800 -0.00537000 +S 1.42582000 2.38451000 8.21301000 0.00980400 0.00611100 -0.00018500 +S 1.69334000 -1.11746000 1.65526000 -0.01467900 -0.00328900 -0.00796300 +S 1.42579000 2.38454000 5.10812000 0.00982800 0.00593000 0.00046200 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.02667978014724505 -4.706097880915976e-05 5.194808045472636e-05 -4.706097880915976e-05 0.02704437790283352 9.724271218126116e-05 5.194808045472636e-05 9.724271218126116e-05 0.01781390367920166" free_energy=-41.37504934 energy=-41.38695969 pbc="T T T" +Mo 1.62307000 -2.63595000 0.29655000 0.00041900 0.00288400 -0.01608700 +Mo 1.62344000 -2.63555000 3.48069000 -0.00003400 0.00265400 0.01246900 +S 1.62319000 -0.79422000 1.88891000 0.00111400 0.00354500 -0.00285700 +S 1.62342000 -0.79387000 5.01387000 0.00060900 0.00310800 0.00588400 +S 1.65332000 1.26538000 8.40632000 -0.00319300 -0.01562000 0.01013100 +S 1.62294000 -0.79435000 11.86367000 0.00108500 0.00342800 -0.00954000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07111083667112264 -9.077650872684612e-05 -0.0001616987769242576 -9.077650872684612e-05 0.07041694937707083 0.0008624704555419263 -0.0001616987769242576 0.0008624704555419263 0.0034656166666740566" free_energy=-41.44789624 energy=-41.45145622 pbc="T T T" +Mo 0.14608000 -0.15170000 0.62970000 0.00148700 0.00371300 -0.01687800 +Mo 1.74888000 -1.09334000 9.72693000 -0.00340900 0.00863800 0.00973400 +S 1.70911000 -0.89216000 5.07431000 0.00632900 -0.03108500 -0.00162100 +S 1.74077000 0.76889000 2.09620000 0.00226400 0.00223000 0.03575400 +S 0.15388000 -0.17258000 11.27606000 -0.00317800 0.00816100 -0.01921000 +S 0.15415000 -0.17317000 8.16905000 -0.00349300 0.00834300 -0.00777900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.03543236698314454 -0.0004498754947754135 0.0013296349305960365 -0.0004498754947754135 0.03556830705190628 0.0011411039059396066 0.0013296349305960365 0.0011411039059396066 0.018996401273664122" free_energy=-40.30516717 energy=-40.30944076 pbc="T T T" +Mo 1.91589000 1.85004000 0.78997000 0.00939900 -0.01537100 0.00741900 +Mo 2.18814000 -1.70787000 11.57989000 -0.00248400 0.00128500 -0.00281600 +S 2.09665000 1.21026000 5.54176000 -0.00623200 0.01443300 -0.00512900 +S 0.57660000 -0.79721000 10.05124000 -0.00299800 0.00102100 0.00136000 +S 1.93269000 -1.82550000 2.31811000 0.00851900 -0.01569200 0.00283000 +S 2.09643000 -1.56210000 6.83002000 -0.00620400 0.01432400 -0.00366200 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.06307378268292355 -0.0006610507145405477 -0.0005385610979450887 -0.0006610507145405477 0.06223193417353354 0.0005534595802285721 -0.0005385610979450887 0.0005534595802285721 0.006805423233897685" free_energy=-40.89488714 energy=-40.89109327 pbc="T T T" +Mo 1.33771000 2.14784000 13.07075000 -0.00273600 -0.00001300 0.00807900 +Mo 1.34151000 -1.54546000 9.09274000 -0.00303800 0.00473500 -0.01242200 +S 1.33969000 0.30538000 1.53488000 -0.00310000 -0.00028000 -0.00555300 +S 1.34217000 0.29544000 7.62869000 -0.00278500 0.00503300 0.01295200 +S 1.18248000 -1.44564000 4.52445000 0.01507300 -0.00932400 -0.00090900 +S 1.33950000 -1.53631000 11.48070000 -0.00341300 -0.00015000 -0.00214700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.04943366353732778 0.009964744081728148 0.0002795259862026817 0.009964744081728148 0.0384502365096551 -0.0004427289668262772 0.0002795259862026817 -0.0004427289668262772 0.00014194440054083706" free_energy=-40.89955628 energy=-40.9057515 pbc="T T T" +Mo 0.21081000 0.02593000 12.93135000 0.01060500 -0.00582800 -0.00652800 +Mo 1.03685000 -1.34393000 1.93443000 0.00715100 -0.00741300 0.00746800 +S 1.74243000 0.90692000 11.39041000 0.00540200 -0.00882600 0.00358500 +S 1.10338000 0.53424000 3.47584000 0.01262600 -0.00425400 -0.00224000 +S 1.98203000 -1.14597000 6.48334000 -0.01815600 0.01324600 -0.02859900 +S 1.98252000 -1.14354000 8.39374000 -0.01762800 0.01307600 0.02631400 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.02667978014724505 -4.706097880915976e-05 5.194808045472636e-05 -4.706097880915976e-05 0.02704437790283352 9.724271218126116e-05 5.194808045472636e-05 9.724271218126116e-05 0.017813928645238165" free_energy=-41.37504935 energy=-41.38695967 pbc="T T T" +Mo 1.62307000 -2.63595000 0.29655000 0.00041900 0.00288400 -0.01608700 +Mo 1.62344000 -2.63555000 3.48069000 -0.00003400 0.00265500 0.01246900 +S 1.62342000 -0.79387000 5.01387000 0.00060900 0.00310800 0.00588300 +S 1.65332000 1.26538000 8.40632000 -0.00319300 -0.01562000 0.01013100 +S 1.62319000 -0.79422000 1.88891000 0.00111400 0.00354500 -0.00285700 +S 1.62294000 -0.79435000 11.86367000 0.00108500 0.00342800 -0.00954000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07357306208921058 -1.7351395369955457e-05 6.755809477856039e-05 -1.7351395369955457e-05 0.07396731949616525 0.00030062228704816715 6.755809477856039e-05 0.00030062228704816715 0.011939114422009671" free_energy=-41.00854552 energy=-41.01257912 pbc="T T T" +Mo 0.30740000 -0.10646000 0.30095000 -0.00046200 0.00332900 0.00181700 +Mo 1.90187000 0.81429000 9.74701000 0.00060000 0.00238700 0.00131100 +S 1.90868000 0.96950000 4.97916000 -0.00008800 -0.01361900 -0.01111800 +S 1.90247000 -1.02755000 1.80104000 -0.00060000 0.00336800 -0.00872300 +S 1.90176000 -1.02755000 8.24591000 0.00089400 0.00216600 0.01026000 +S 1.90220000 -1.02801000 11.57056000 -0.00034300 0.00236900 0.00645400 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.004448036444597208 6.483679679967529e-05 -0.00031288061097140186 6.483679679967529e-05 0.0045265983199647 4.053236026348588e-05 -0.00031288061097140186 4.053236026348588e-05 0.014241282580073459" free_energy=-44.26513961 energy=-44.26688415 pbc="T T T" +Mo 2.87875000 0.19044000 12.11435000 -0.00022200 -0.01396100 -0.01348400 +Mo 1.22556000 -1.24859000 5.46208000 0.00105800 0.01224400 0.00977800 +S 2.82067000 -0.32765000 3.91006000 0.00163000 0.01224900 0.00947100 +S 1.28410000 1.11089000 10.56093000 -0.00268600 -0.01235300 -0.00767300 +S 1.28355000 -0.73057000 0.56726000 -0.00040300 -0.01032400 -0.00797600 +S 2.82037000 -0.32746000 7.01429000 0.00062400 0.01214500 0.00988400 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.0730404366664442 0.00023240883381138902 -0.0004624895847188236 0.00023240883381138902 0.07276342600841927 -0.00021647426101300906 -0.0004624895847188236 -0.00021647426101300906 0.012573176851089898" free_energy=-41.0082914 energy=-41.01147925 pbc="T T T" +Mo 1.59718000 2.69457000 0.41446000 -0.00248600 -0.00192200 0.00757000 +Mo 1.59839000 0.85300000 9.86121000 -0.00344300 -0.00150100 -0.00398000 +S 1.43296000 0.75592000 5.07463000 0.01461100 0.00857600 -0.00207400 +S 1.59864000 -0.98867000 8.36105000 -0.00358500 -0.00132800 -0.00653000 +S 1.59725000 -0.98878000 1.91291000 -0.00205600 -0.00206300 0.00632900 +S 1.59847000 -0.98843000 11.68644000 -0.00304200 -0.00176200 -0.00131700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.018584873610958137 -0.00043686194824794694 -0.00030605864149681146 -0.00043686194824794694 0.018277416871417127 0.00019236331125972202 -0.00030605864149681146 0.00019236331125972202 0.014537847886189803" free_energy=-45.00066421 energy=-45.00112495 pbc="T T T" +Mo 0.12840000 0.04443000 0.26803000 0.01115800 0.00218800 0.00118600 +Mo 2.20192000 -0.96601000 6.82561000 -0.01200100 -0.00543700 -0.00247200 +S 2.20021000 0.87644000 8.37776000 0.00221900 -0.00935600 -0.00273000 +S 1.72343000 -0.87631000 1.82003000 0.00894400 0.00348500 0.00146200 +S 2.20235000 0.87489000 5.27327000 -0.01894900 0.00572100 0.00203900 +S 1.72344000 -0.87628000 11.81603000 0.00862900 0.00340000 0.00051500 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.003265233016187575 0.0004949391906642907 -0.0026951647801750273 0.0004949391906642907 0.003823829358426749 0.001139375007911737 -0.0026951647801750273 0.001139375007911737 0.009270463572601396" free_energy=-44.23690944 energy=-44.23847084 pbc="T T T" +Mo 2.82041000 0.12636000 0.52251000 -0.00868400 -0.00499900 -0.00980000 +Mo 0.39471000 0.09589000 7.09021000 0.00487300 0.00712900 0.01075000 +S 1.98785000 -0.82409000 8.64013000 0.01192400 0.00236800 0.01579800 +S 1.99210000 -0.82598000 5.54045000 0.00931600 0.00545500 0.00720200 +S 1.22375000 -0.79414000 2.07371000 -0.00862900 -0.00495000 -0.01377400 +S 1.22669000 1.04680000 12.07103000 -0.00880100 -0.00500400 -0.01017600 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07380334256841005 2.724418733448042e-05 0.00012555419757626763 2.724418733448042e-05 0.07454915297688008 0.00032830962153058524 0.00012555419757626763 0.00032830962153058524 0.013405219949643147" free_energy=-41.00548195 energy=-41.01164402 pbc="T T T" +Mo 1.62681000 -2.69890000 13.09257000 -0.00271100 0.00440700 -0.01912100 +Mo 1.62518000 0.98439000 9.43954000 0.00088500 0.00322700 0.01058000 +S 1.59554000 1.18392000 4.66779000 0.00444100 -0.01821400 0.00581700 +S 1.62637000 -0.85812000 11.26407000 -0.00125000 0.00299400 0.00405100 +S 1.62493000 -0.85741000 7.93746000 0.00161700 0.00309200 -0.00015700 +S 1.62709000 -0.85736000 1.49392000 -0.00298200 0.00449400 -0.00117100 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.0747648096001976 -3.5046073741834494e-05 9.348532368747944e-05 -3.5046073741834494e-05 0.07448590776490752 -5.949406498791922e-05 9.348532368747944e-05 -5.949406498791922e-05 -0.0005482416785993337" free_energy=-41.36157942 energy=-41.36345754 pbc="T T T" +Mo 1.76819000 -2.02856000 0.11091000 -0.00094900 0.00314900 0.00876600 +Mo 1.76383000 -0.18224000 9.19347000 0.00092700 -0.00007900 -0.01372100 +S 1.76368000 -2.02450000 7.70997000 0.00142600 0.00463100 -0.02120100 +S 1.76831000 -0.18720000 1.66585000 -0.00098300 0.00262500 0.01617800 +S 1.76119000 1.76306000 4.71150000 0.00052800 -0.01402200 0.00275100 +S 1.76824000 -0.18711000 11.65656000 -0.00094900 0.00369700 0.00722700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.00419312697038701 7.127803421758681e-06 2.398611957076936e-05 7.127803421758681e-06 0.004361092222473654 -0.0004958691755240472 2.398611957076936e-05 -0.0004958691755240472 0.012801778364334498" free_energy=-44.25848618 energy=-44.26021353 pbc="T T T" +Mo 1.56185000 -2.70366000 12.40710000 0.00103700 0.01310600 -0.00556500 +Mo 1.56164000 1.68688000 5.77623000 -0.00025200 -0.01405500 0.00584500 +S 1.56161000 -1.99663000 4.22376000 0.00057700 -0.01006100 0.00577100 +S 1.56186000 0.98044000 10.85525000 -0.00029000 0.01469700 -0.00579400 +S 1.56197000 0.97961000 0.85877000 -0.00034700 0.01362100 -0.00490600 +S 1.56170000 -0.15529000 7.32889000 -0.00072500 -0.01730800 0.00464900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07388852668496011 -0.0002348305393522317 -0.00039001942225819306 -0.0002348305393522317 0.07359943870677657 0.00021479529505814645 -0.00039001942225819306 0.00021479529505814645 0.01235803827302983" free_energy=-41.00780417 energy=-41.01173592 pbc="T T T" +Mo 1.60434000 -2.69239000 13.08584000 -0.00339700 0.00197800 0.00790200 +Mo 1.60506000 -0.85098000 9.43114000 -0.00385500 0.00209400 0.00966200 +S 1.43482000 -0.75294000 4.66761000 0.01512100 -0.00827400 -0.00974900 +S 1.60520000 0.99070000 7.93045000 -0.00260500 0.00127600 0.00599300 +S 1.60526000 0.99053000 11.25684000 -0.00277100 0.00156200 0.00371100 +S 1.60442000 0.99103000 1.48660000 -0.00249400 0.00136400 -0.01751900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.01806129213491517 0.000168839063364268 -4.573777887447251e-05 0.000168839063364268 0.018807670520715664 2.338693469468457e-05 -4.573777887447251e-05 2.338693469468457e-05 0.014595263528638802" free_energy=-45.00054615 energy=-45.00100723 pbc="T T T" +Mo 0.22953000 0.30805000 0.26003000 0.01039100 -0.00741600 0.01493700 +Mo 2.05050000 0.84366000 6.82069000 -0.01006100 0.00761800 -0.00494000 +S 1.82471000 1.22893000 1.81268000 0.00952900 -0.00719000 -0.00627000 +S 2.05019000 -0.99768000 5.26842000 -0.01022800 0.00767800 0.00023300 +S 2.05008000 -0.99755000 8.37262000 -0.00979900 0.00745900 0.00000900 +S 1.82472000 1.22903000 11.80834000 0.01016900 -0.00814900 -0.00397000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.03505491796026587 0.0006294249877996972 -0.0013932421500979127 0.0006294249877996972 0.03498217317140371 0.0005459510447501345 -0.0013932421500979127 0.0005459510447501345 0.019369144198661873" free_energy=-40.30646763 energy=-40.31051592 pbc="T T T" +Mo 1.63874000 -2.37338000 12.74177000 0.00049800 0.00694600 0.00741900 +Mo 1.37097000 -0.37816000 10.43347000 0.00852200 0.00510200 -0.01248700 +S 1.62172000 -0.52249000 1.17044000 0.00006600 0.00684600 -0.00582900 +S 1.58376000 -2.56450000 4.38624000 -0.00789300 -0.01168900 0.00457800 +S 1.38865000 -2.22722000 8.90474000 0.00831500 0.00490200 0.00324900 +S 1.58406000 0.18802000 5.67413000 -0.00950800 -0.01210700 0.00307100 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.002007494029212588 -0.0045373025081155895 0.0004950016057555495 -0.0045373025081155895 -0.00628049983339265 0.000968126722024878 0.0004950016057555495 0.000968126722024878 0.018169501178630608" free_energy=-40.46120226 energy=-40.46062316 pbc="T T T" +Mo 0.12534000 0.21568000 1.60152000 -0.00472700 0.00159700 0.00880200 +Mo 2.50911000 -1.15949000 3.67406000 0.00855500 0.00037300 -0.00233900 +S 2.62474000 -0.53970000 8.38369000 -0.00240400 -0.00099200 -0.00550800 +S 0.96875000 -0.26587000 5.20514000 0.00648800 -0.00695000 -0.00804700 +S 1.77549000 1.10400000 0.06744000 -0.00543000 0.00879100 0.01357600 +S 1.02991000 -0.53097000 9.66707000 -0.00248200 -0.00282000 -0.00648400 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.004181992118106433 -6.328890253645623e-06 -2.6900904332556844e-05 -6.328890253645623e-06 0.004349401875880875 -0.00048449714589668787 -2.6900904332556844e-05 -0.00048449714589668787 0.012819023654049317" free_energy=-44.25839064 energy=-44.26011311 pbc="T T T" +Mo 3.14278000 0.05830000 12.40734000 0.00081300 0.01305900 -0.00551200 +Mo 1.54249000 1.68755000 5.77600000 0.00009100 -0.01404700 0.00590200 +S 1.54254000 -1.99601000 4.22353000 -0.00028600 -0.01001200 0.00550600 +S 1.54782000 0.97977000 10.85547000 -0.00030000 0.01478100 -0.00574000 +S 1.54786000 0.97895000 0.85902000 -0.00053100 0.01356100 -0.00498300 +S 1.54246000 -0.15458000 7.32864000 0.00021300 -0.01734200 0.00482600 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.013671339174243432 2.053456502415592e-06 -0.0002753566581065917 2.053456502415592e-06 0.013633372074230682 8.646986742998666e-05 -0.0002753566581065917 8.646986742998666e-05 0.016117411566713584" free_energy=-41.57941654 energy=-41.58047647 pbc="T T T" +Mo 2.56443000 0.11134000 1.29697000 -0.00253700 0.00104000 -0.00124300 +Mo 0.96196000 -0.80736000 5.29172000 0.00519900 -0.00184900 0.00189100 +S 2.55822000 0.11280000 8.70202000 -0.00234800 0.00055200 0.00244300 +S 0.96886000 -0.80927000 2.86657000 0.00023100 -0.00034000 0.00740700 +S 2.55695000 0.11343000 6.76181000 0.00404800 -0.00151000 -0.01769500 +S 0.96992000 -0.80973000 12.85163000 -0.00459300 0.00210600 0.00719700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.027529798792080836 -5.265961249507705e-05 -2.6651243967521515e-05 -5.265961249507705e-05 0.027866921424497173 -3.591988501945815e-05 -2.6651243967521515e-05 -3.591988501945815e-05 0.018349918241423385" free_energy=-41.375584 energy=-41.3881325 pbc="T T T" +Mo 1.64403000 -2.63299000 0.25949000 0.00185900 0.00288500 0.01643000 +Mo 1.64402000 -2.63312000 3.44708000 0.00009700 0.00246400 -0.01021500 +S 1.64413000 -0.79126000 11.82645000 0.00019500 0.00240400 -0.00795200 +S 1.69393000 1.24001000 8.41194000 -0.00571200 -0.01479600 -0.00519300 +S 1.64394000 -0.79148000 4.98034000 0.00135900 0.00317700 0.00470500 +S 1.64387000 -0.79155000 1.85315000 0.00220200 0.00386600 0.00222500 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.004366409988248906 -2.3617870532342248e-05 0.0003892579581448353 -2.3617870532342248e-05 0.004723848732869989 0.00048709361369305543 0.0003892579581448353 0.00048709361369305543 0.014717952873526289" free_energy=-44.26936862 energy=-44.27112711 pbc="T T T" +Mo 0.03708000 0.01762000 0.43411000 -0.00372800 0.00964900 0.00130300 +Mo 1.49124000 -0.47238000 6.99734000 0.00500900 -0.00978200 0.00587300 +S 1.49112000 -2.31391000 5.44434000 0.00267900 -0.01382400 -0.01016400 +S 1.63173000 -0.90372000 11.98190000 -0.00370500 0.00972800 0.00126000 +S 1.63232000 -0.90290000 1.98680000 -0.00374200 0.00962100 0.00217900 +S 1.49165000 1.36881000 8.55062000 0.00348700 -0.00539300 -0.00045200 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07116868921921046 -6.639717408114611e-05 0.00040597271958395063 -6.639717408114611e-05 0.07047258618941896 -0.0008567969237464984 0.00040597271958395063 -0.0008567969237464984 0.0018093073899384164" free_energy=-41.44535476 energy=-41.44843385 pbc="T T T" +Mo 1.67957000 -2.13317000 12.99341000 0.00223400 0.01011400 0.00467600 +Mo 1.67444000 1.57361000 8.99144000 0.00632200 0.00122100 -0.00733500 +S 1.67921000 1.55024000 11.44461000 0.00222700 0.01009100 -0.00319500 +S 1.67294000 -0.26840000 7.52486000 0.00435000 -0.00081400 0.00968300 +S 1.78233000 -1.92654000 4.54458000 -0.01719800 -0.03070000 0.00154000 +S 1.67964000 1.54959000 1.45109000 0.00206500 0.01008700 -0.00536800 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.028169097847317685 3.0489772079939718e-05 1.1421961700366362e-06 3.0489772079939718e-05 0.028557862726241574 -5.8476699000400246e-05 1.1421961700366362e-06 -5.8476699000400246e-05 0.017215355437047705" free_energy=-41.37542391 energy=-41.38888191 pbc="T T T" +Mo 1.62245000 2.63864000 0.29165000 0.00086000 -0.00431900 0.01201800 +Mo 1.62239000 2.63827000 3.47943000 0.00116900 -0.00349500 -0.00756600 +S 1.62239000 0.79689000 1.88561000 0.00049700 -0.00299700 -0.00267300 +S 1.65741000 -1.27887000 8.42189000 -0.00411700 0.01724000 0.00378500 +S 1.62234000 0.79658000 5.01390000 0.00102800 -0.00257800 -0.01919000 +S 1.62240000 0.79704000 11.85752000 0.00056300 -0.00385100 0.01362700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.0032369652213564497 2.7194255261473353e-05 0.00041841828878096186 2.7194255261473353e-05 0.0038471413950119226 -0.0014478428719311395 0.00041841828878096186 -0.0014478428719311395 0.009522707922414842" free_energy=-44.23858793 energy=-44.24015556 pbc="T T T" +Mo 3.09323000 0.15914000 1.02381000 0.00134200 0.00848900 0.00454900 +Mo 1.61010000 2.31613000 7.48448000 -0.00118300 -0.00933200 -0.00688100 +S 1.49918000 -0.76081000 12.57250000 -0.01233300 0.01043500 0.00853400 +S 1.60945000 -1.36645000 5.93429000 0.00075600 -0.01085000 -0.00546000 +S 1.61088000 -1.36885000 9.03475000 -0.00282300 -0.00771800 -0.00820500 +S 1.49725000 1.07935000 2.57509000 0.01424000 0.00897700 0.00746300 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.013371515800363375 7.678304526661584e-05 -0.0012181615776077615 7.678304526661584e-05 0.013293453245725954 -0.00034703414890823505 -0.0012181615776077615 -0.00034703414890823505 0.01581728235888636" free_energy=-41.57899445 energy=-41.58018182 pbc="T T T" +Mo 2.90850000 -0.37817000 0.22330000 0.00708400 0.00130900 -0.00806300 +Mo 1.34263000 0.55141000 9.32977000 -0.00353400 0.00005600 0.00636200 +S 1.31339000 0.54281000 1.76815000 0.00124200 -0.00085600 0.00788600 +S 1.31318000 0.54228000 11.75354000 0.01681400 0.00740000 -0.00068000 +S 2.95524000 -0.36259000 5.92077000 -0.01483500 -0.00671500 0.00233200 +S 2.94111000 -0.36824000 7.86105000 -0.00677100 -0.00119200 -0.00783600 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.037533589754900516 0.00010738516451082146 -0.0004150291493256073 0.00010738516451082146 0.037519234283910984 -0.00159087329505988 -0.0004150291493256073 -0.00159087329505988 0.012370983162956912" free_energy=-40.92855758 energy=-40.92798706 pbc="T T T" +Mo 0.31472000 -0.10731000 13.07604000 0.00732000 -0.00129900 0.03852900 +Mo 0.31161000 -0.11770000 3.20418000 0.01038300 0.00415100 -0.02028300 +S 1.90834000 0.81165000 1.54233000 0.00331700 -0.00516700 -0.01014600 +S 1.90763000 -1.03687000 4.75379000 0.00676000 0.00045800 0.00333200 +S 1.90972000 0.81411000 11.51370000 0.00668300 -0.00164100 -0.00666400 +S 0.92406000 -0.12434000 8.17527000 -0.03446300 0.00349900 -0.00476800 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07059115613828336 -0.00019202002825779844 0.0004015350065954476 -0.00019202002825779844 0.07072799498435922 0.0002138153781253828 0.0004015350065954476 0.0002138153781253828 0.0031297236115555233" free_energy=-41.44713253 energy=-41.44988622 pbc="T T T" +Mo 1.01127000 0.31130000 1.17442000 0.00569000 0.00163900 -0.01312900 +Mo 2.61508000 -0.60710000 5.17639000 0.00689000 0.00295400 0.01676700 +S 1.18312000 0.37626000 9.61956000 -0.02786800 -0.01045000 -0.00004200 +S 1.01907000 -1.52848000 6.64338000 0.00441500 0.00274100 -0.01642600 +S 2.60596000 -0.60962000 12.71627000 0.00536300 0.00147300 0.00894700 +S 2.60609000 -0.60962000 2.72324000 0.00551000 0.00164300 0.00388300 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.018397466057944366 0.0003373286022174866 -3.962734144023281e-05 0.0003373286022174866 0.01797334927133147 -3.379777191665784e-05 -3.962734144023281e-05 -3.379777191665784e-05 0.013043699258053734" free_energy=-44.99215321 energy=-44.9926118 pbc="T T T" +Mo 1.62193000 2.70955000 0.91141000 0.00253200 0.00454300 0.00148400 +Mo 2.39892000 -0.52262000 7.43854000 -0.00572500 0.00059700 -0.00075200 +S 0.80402000 0.39851000 5.88699000 -0.00836300 -0.00706600 0.00632500 +S 1.62195000 -0.97376000 12.45998000 0.00641500 0.00199600 -0.00382900 +S 0.80366000 0.39827000 8.99005000 -0.00446100 -0.00447200 0.00422000 +S 1.62170000 -0.97397000 2.46303000 0.00960400 0.00440300 -0.00744700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.03663680348218448 0.0001275077899326691 -0.002103344884858777 0.0001275077899326691 0.03683587641575453 0.0003626878537959502 -0.002103344884858777 0.0003626878537959502 0.009244324132382199" free_energy=-40.90792215 energy=-40.90713124 pbc="T T T" +Mo 1.30727000 -2.24441000 0.08072000 0.00229300 -0.00171400 -0.00464500 +Mo 1.31703000 -2.24876000 9.95749000 0.01088600 0.00154800 0.00357500 +S 0.72497000 -0.24081000 4.86683000 -0.01128800 0.01311400 0.00758100 +S 1.30992000 1.43827000 11.61861000 -0.00676500 -0.00483300 -0.00588700 +S 1.31594000 -0.40708000 8.40939000 0.00354700 0.00284700 0.00504600 +S 1.30676000 1.44036000 1.64252000 0.00132700 -0.01096200 -0.00567100 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07554961071617705 0.00011453169245995779 -0.0004038193989355209 0.00011453169245995779 0.07542703371845383 -1.0229833457322658e-05 -0.0004038193989355209 -1.0229833457322658e-05 -0.0013533214577287633" free_energy=-41.34708223 energy=-41.35225253 pbc="T T T" +Mo 0.40596000 0.14794000 12.79689000 -0.00323100 0.00385000 0.01602300 +Mo 2.00190000 -0.76651000 8.77553000 -0.00665900 0.00439800 -0.04051900 +S 2.00146000 -0.77332000 11.24135000 -0.00243400 0.00344200 -0.05979900 +S 2.00126000 -0.77338000 1.25108000 -0.00381500 0.00440000 -0.03692400 +S 0.40849000 0.15337000 7.29281000 -0.00184400 0.00079600 0.11860400 +S 1.86157000 1.20158000 4.29686000 0.01798300 -0.01688400 0.00261500 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.0013195049612847278 -0.0042521529221904875 0.0015744768505861848 -0.0042521529221904875 -0.00676397961330182 -2.3592904495838718e-05 0.0015744768505861848 -2.3592904495838718e-05 0.017666497958175674" free_energy=-40.45867137 energy=-40.45799446 pbc="T T T" +Mo 3.01970000 -0.02944000 0.39708000 0.01159700 -0.01050400 0.00739300 +Mo 2.23988000 -1.41987000 2.46877000 -0.01680000 0.00535500 0.00649900 +S 1.40877000 0.84605000 7.53304000 0.00219000 0.00492100 -0.00096400 +S 1.47430000 0.85883000 11.96718000 0.00479600 -0.00629200 0.00263000 +S 0.70154000 -0.53179000 4.00313000 -0.00803600 0.00010800 -0.00964900 +S 2.20969000 -0.53353000 8.81843000 0.00625300 0.00641100 -0.00591000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.017630078752426146 9.674339145119051e-06 8.738112776236562e-07 9.674339145119051e-06 0.0188720641703674 7.451113594479434e-05 8.738112776236562e-07 7.451113594479434e-05 0.013744558317799166" free_energy=-44.99732862 energy=-44.99778643 pbc="T T T" +Mo 3.15745000 0.00959000 12.84756000 0.00420700 0.00141600 -0.00604700 +Mo 1.56102000 -0.02983000 6.30265000 -0.00090700 0.01226300 -0.00424300 +S 1.56095000 -1.87084000 4.75079000 0.00003200 -0.00421900 -0.00204400 +S 1.56262000 0.93097000 1.29905000 -0.00173400 0.00084700 0.00504600 +S 1.56262000 0.93103000 11.29567000 -0.00188100 0.00001700 0.00366600 +S 1.56095000 -1.87022000 7.85428000 0.00028200 -0.01032500 0.00362200 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.019052893172762493 -1.1734037156660526e-06 0.0004456999251701976 -1.1734037156660526e-06 0.019053954229313892 0.00011278406990471046 0.0004456999251701976 0.00011278406990471046 0.016442681573299867" free_energy=-45.01248136 energy=-45.01295606 pbc="T T T" +Mo 3.16227000 0.03909000 0.45195000 -0.00103000 0.00190800 0.00407400 +Mo 1.56961000 0.99178000 7.04513000 -0.00328500 -0.00275600 -0.01649700 +S 1.56773000 -2.69234000 5.49166000 0.01792100 0.00527500 0.00223300 +S 1.56722000 0.96008000 11.99908000 0.00160000 0.00043800 0.00777700 +S 1.57119000 -2.69123000 8.59767000 -0.01614100 -0.00572400 -0.00247600 +S 1.56721000 0.95997000 2.00502000 0.00093500 0.00086000 0.00488900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07510716261726144 7.026066823006785e-05 -0.0004355262652950079 7.026066823006785e-05 0.07470369898434609 -0.00024307557290752352 -0.0004355262652950079 -0.00024307557290752352 -0.0011073747906233337" free_energy=-41.34983843 energy=-41.35408231 pbc="T T T" +Mo 0.64216000 0.12520000 0.45274000 -0.00201400 0.00471400 0.01251500 +Mo 2.24062000 -0.78513000 9.53358000 -0.00903300 0.00894600 -0.00990000 +S 2.23738000 -0.79633000 2.00677000 -0.00316000 0.00621000 -0.01629000 +S 2.11666000 1.22142000 5.05420000 0.01659600 -0.02314600 0.00016800 +S 2.23770000 -0.79614000 11.99759000 -0.00204400 0.00460700 -0.00913300 +S 0.64667000 0.13513000 8.05160000 -0.00034500 -0.00133200 0.02263900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07024579471382086 0.00028338948035160343 -0.0006452222473973077 0.00028338948035160343 0.07058874691576077 0.0005757667338444788 -0.0006452222473973077 0.0005757667338444788 0.0026141125426663078" free_energy=-41.44636356 energy=-41.44983695 pbc="T T T" +Mo 2.22197000 0.45956000 1.08960000 -0.00775700 0.00307200 0.00602900 +Mo 0.61129000 -0.45044000 5.08946000 -0.00559600 0.00119800 -0.01540200 +S 0.62713000 -0.46125000 2.63857000 -0.00727700 0.00273000 -0.03063900 +S 2.01082000 0.52618000 9.53403000 0.03356800 -0.00990400 0.00351300 +S 0.62755000 -0.46171000 12.63252000 -0.00765900 0.00316400 -0.01672100 +S 2.20711000 -1.37108000 6.55442000 -0.00527900 -0.00026000 0.05322100 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.0731926670740245 -0.00024736973118613117 0.0004253401224015664 -0.00024736973118613117 0.07289117097569872 -0.00024622129350696865 0.0004253401224015664 -0.00024622129350696865 0.01294130730084362" free_energy=-41.00803489 energy=-41.0111392 pbc="T T T" +Mo 3.16905000 -0.01243000 12.50532000 -0.00286400 0.00175700 0.00010300 +Mo 1.57354000 0.90872000 8.85060000 -0.00337200 0.00196600 -0.00383100 +S 2.98657000 0.09365000 4.19287000 0.01595100 -0.00905600 0.00252700 +S 1.57414000 -0.93338000 0.90582000 -0.00235000 0.00139500 -0.00026200 +S 1.57474000 -0.93368000 10.67959000 -0.00420100 0.00216600 0.00065600 +S 1.57372000 -0.93314000 7.35188000 -0.00316500 0.00177200 0.00080800 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07423204062272135 -0.00024928587448777735 -0.00021027020094188109 -0.00024928587448777735 0.07506040747239945 0.0004711964899494307 -0.00021027020094188109 0.0004711964899494307 0.0007894884893329732" free_energy=-41.35589292 energy=-41.35798101 pbc="T T T" +Mo 2.60586000 -0.39365000 11.99380000 -0.01818100 -0.00660900 -0.05161400 +Mo 0.99791000 -1.35386000 7.96659000 0.00964400 0.01018300 0.06891600 +S 1.00868000 -1.31553000 0.44902000 0.02251100 0.01065000 0.00669800 +S 1.01335000 -1.31138000 10.43495000 -0.02451900 -0.03396100 0.04439000 +S 0.80134000 0.40521000 3.52011000 0.02729500 0.01410800 -0.02881200 +S 2.59458000 -0.43371000 6.48554000 -0.01675000 0.00562900 -0.03957800 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.02667978014724505 -4.706097880915976e-05 5.195432196385224e-05 -4.706097880915976e-05 0.02704437790283352 9.724895369038705e-05 5.195432196385224e-05 9.724895369038705e-05 0.01781393488674729" free_energy=-41.37504934 energy=-41.38695967 pbc="T T T" +Mo 1.62307000 -2.63595000 0.29655000 0.00041900 0.00288400 -0.01608700 +Mo 1.62344000 -2.63555000 3.48069000 -0.00003400 0.00265500 0.01246900 +S 1.62319000 -0.79422000 1.88891000 0.00111400 0.00354500 -0.00285700 +S 1.62294000 -0.79435000 11.86367000 0.00108500 0.00342800 -0.00954000 +S 1.65332000 1.26538000 8.40632000 -0.00319300 -0.01562000 0.01013100 +S 1.62342000 -0.79387000 5.01387000 0.00060900 0.00310800 0.00588300 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.018742465474877564 0.00018981053402723576 -0.00024063514283930316 0.00018981053402723576 0.018509794497682888 1.480485964659509e-05 -0.00024063514283930316 1.480485964659509e-05 0.014747038306052906" free_energy=-45.00290176 energy=-45.003368 pbc="T T T" +Mo 0.06650000 0.07489000 12.25501000 0.00785500 0.00621000 0.00436100 +Mo 2.07843000 -0.55689000 5.70302000 -0.00788400 -0.00621200 -0.00433300 +S 1.66160000 -0.84591000 0.70728000 0.00746700 0.00554700 -0.00264900 +S 1.66152000 -0.84604000 10.70306000 0.00823900 0.00690100 -0.00251800 +S 0.48237000 0.36395000 7.25511000 0.00181300 -0.00598300 0.00153700 +S 0.48433000 0.36399000 4.15066000 -0.01749000 -0.00646300 0.00360400 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07266730676788066 0.0002542603572611063 0.0004909820738784806 0.0002542603572611063 0.07235710376432426 0.00028786464239486173 0.0004909820738784806 0.00028786464239486173 0.01353770846385827" free_energy=-41.00771396 energy=-41.01036278 pbc="T T T" +Mo 1.58241000 2.73348000 0.04483000 -0.00305200 -0.00195800 0.01063700 +Mo 1.58319000 0.89224000 3.70101000 -0.00283300 -0.00185300 -0.01546800 +S 1.58353000 -0.94928000 1.87481000 -0.00309900 -0.00209100 -0.00084800 +S 1.58345000 -0.94942000 5.20051000 -0.00320900 -0.00204200 0.01544200 +S 1.58264000 -0.94998000 11.64714000 -0.00296400 -0.00193400 -0.01305600 +S 1.38846000 0.78160000 8.48552000 0.01515700 0.00987700 0.00329300 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.018559863883890724 0.00048791125138854605 -0.0002572001080593973 0.00048791125138854605 0.018260951770343047 1.4686270973203306e-05 -0.0002572001080593973 1.4686270973203306e-05 0.013766422324267134" free_energy=-44.9980481 energy=-44.99850636 pbc="T T T" +Mo 0.37507000 -0.31776000 13.09044000 0.01090300 -0.00581300 -0.01162900 +Mo 2.52841000 0.68038000 6.55591000 -0.01109900 0.00587600 -0.01263300 +S 0.93272000 -0.24029000 8.10739000 -0.00455400 0.00679000 -0.00026200 +S 1.97076000 -1.23873000 11.53809000 0.01116100 -0.00584500 0.00947300 +S 1.97062000 -1.23865000 1.54198000 0.01069500 -0.00575500 0.00906200 +S 0.93415000 -0.24015000 5.00358000 -0.01710500 0.00474700 0.00599000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07057357380707574 -0.0003790156416692608 -0.0008120702693504189 -0.0003790156416692608 0.0710806839405355 -0.0007001662522324581 -0.0008120702693504189 -0.0007001662522324581 0.0022754420159867557" free_energy=-41.44338223 energy=-41.44613127 pbc="T T T" +Mo 2.26740000 -0.45525000 0.87291000 0.00359700 -0.00026500 -0.01325100 +Mo 0.65275000 0.44834000 4.87677000 0.00850000 0.00663000 0.00248100 +S 2.26701000 1.38654000 12.50714000 0.00283200 -0.00085300 0.06621100 +S 2.24727000 -0.47243000 3.32678000 0.01223600 0.00594400 -0.03051400 +S 2.24753000 -0.47323000 6.43469000 0.00331700 0.00749600 -0.02493500 +S 0.86524000 0.58306000 9.53082000 -0.03048100 -0.01895200 0.00000900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07413471052941233 -0.00012924292946966465 6.680287217432852e-05 -0.00012924292946966465 0.07425265632736414 -1.7095493495794246e-05 6.680287217432852e-05 -1.7095493495794246e-05 -0.00236150618532356" free_energy=-41.36398975 energy=-41.36432303 pbc="T T T" +Mo 0.60953000 0.38301000 1.05267000 0.00483300 0.00301100 0.03830500 +Mo 2.21133000 1.30728000 5.07179000 -0.00476000 -0.00277500 -0.01692300 +S 2.32603000 -0.44983000 9.55312000 -0.01483800 -0.01115600 -0.00380800 +S 2.20425000 1.30367000 2.60871000 0.00483100 0.00306500 -0.01115900 +S 2.20413000 1.30353000 12.59862000 0.00275100 0.00137900 -0.03660500 +S 0.61552000 0.38577000 6.55275000 0.00718300 0.00647600 0.03019000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.027080391410489867 -4.020156027981406e-05 1.1434444718618128e-05 -4.020156027981406e-05 0.026914329818686616 -6.74020570504133e-05 1.1434444718618128e-05 -6.74020570504133e-05 0.017830861859496686" free_energy=-41.36487285 energy=-41.3781259 pbc="T T T" +Mo 1.57276000 -2.57186000 0.26720000 -0.00035400 -0.00319200 0.01515600 +Mo 1.57273000 -2.57230000 3.45184000 0.00017500 -0.00254600 -0.01914300 +S 1.57263000 1.11157000 1.85977000 0.00152800 -0.00261300 -0.00205100 +S 1.57276000 1.11154000 11.83493000 0.00093600 -0.00191900 -0.01246600 +S 1.57277000 1.11100000 4.98419000 0.00027800 -0.00169800 0.00907900 +S 0.08169000 0.01476000 8.38889000 -0.00256300 0.01196700 0.00942400 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07289298725485435 -0.00025561476474142295 -0.0004094742062035712 -0.00025561476474142295 0.07276042384252972 0.00014204426468685118 -0.0004094742062035712 0.00014204426468685118 0.01272890250378069" free_energy=-41.00789873 energy=-41.01109024 pbc="T T T" +Mo 1.56641000 -2.65168000 13.08438000 -0.00327600 0.00005800 0.00135600 +Mo 1.56674000 -0.81045000 9.43076000 -0.00218100 0.00077300 -0.00268000 +S 1.37398000 -0.76802000 4.65329000 0.01834400 -0.00154100 -0.00611200 +S 1.56700000 1.03125000 7.93067000 -0.00384800 0.00067500 -0.00987000 +S 1.56745000 1.03142000 11.25507000 -0.00378300 0.00054200 0.00234200 +S 1.56679000 1.03188000 1.48260000 -0.00525600 -0.00050800 0.01496400 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.02637226099261278 -3.445313037487558e-06 0.0005188878611803047 -3.445313037487558e-06 0.026369433588978756 2.750633071776752e-05 0.0005188878611803047 2.750633071776752e-05 0.0220879892644605" free_energy=-41.36084447 energy=-41.36807203 pbc="T T T" +Mo 1.60156000 -2.74517000 0.15243000 0.00395600 -0.00151200 -0.00583500 +Mo 0.01181000 0.01764000 3.33386000 -0.00701500 -0.00193400 0.01489700 +S 1.60414000 0.93831000 1.74322000 0.00102800 0.00185600 -0.00344200 +S 1.60069000 0.93826000 11.71863000 0.00782100 0.00099900 -0.01383000 +S 1.60750000 0.93849000 4.86785000 -0.00620900 0.00060100 0.01242400 +S 1.59411000 -2.74930000 8.30662000 0.00041800 -0.00001000 -0.00421400 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.03466169040231697 0.00035296982408695 0.0014026044137867375 0.00035296982408695 0.03561521199298729 -0.0007983202247460982 0.0014026044137867375 -0.0007983202247460982 0.01875604075722636" free_energy=-40.30453229 energy=-40.30884898 pbc="T T T" +Mo 0.29194000 -0.34417000 0.15680000 -0.00042400 -0.01110700 -0.01122100 +Mo 2.14487000 0.42371000 10.94590000 -0.00387000 -0.00781000 0.01482200 +S 1.90282000 0.56492000 1.68578000 -0.00278700 -0.00969500 0.01099200 +S 1.53886000 1.89079000 4.96585000 0.00441200 0.01898400 -0.00397900 +S 2.32770000 0.50457000 6.25303000 0.00414800 0.01878700 -0.00340200 +S 0.53383000 -0.48757000 9.41960000 -0.00147900 -0.00915800 -0.00721100 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.002141511713163553 0.004692603738185817 -0.00204747089516387 0.004692603738185817 -0.006550900733253291 -0.0007918228137460537 -0.00204747089516387 -0.0007918228137460537 0.01752384202559449" free_energy=-40.45611359 energy=-40.45551098 pbc="T T T" +Mo 1.74831000 -2.44921000 12.79686000 -0.00669600 -0.00419200 -0.01295000 +Mo 0.95986000 -1.06423000 10.72555000 0.00198000 0.00245700 0.00020700 +S 1.01611000 0.80848000 9.19197000 0.00028400 0.00279600 0.00115800 +S 1.52422000 1.81364000 4.46217000 0.00400800 0.00313500 0.01230400 +S 1.52334000 -0.94745000 5.74560000 0.00435700 0.00187800 0.00912100 +S 1.80128000 -0.57853000 1.22785000 -0.00393300 -0.00607300 -0.00984100 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.012175268161296592 0.0007232161454343448 0.0008585008557378645 0.0007232161454343448 0.012858282746451122 -0.0004068652553889519 0.0008585008557378645 -0.0004068652553889519 0.018393983295852127" free_energy=-40.93960487 energy=-40.93628756 pbc="T T T" +Mo 2.79822000 0.34390000 12.54021000 -0.00452100 0.00253100 0.00278800 +Mo 1.15617000 1.28935000 8.53880000 -0.00427800 0.00142100 0.00133000 +S 1.20610000 -0.57852000 0.94853000 -0.00417400 0.00246200 0.00390700 +S 1.11359000 -0.53208000 5.03738000 0.01755900 -0.00761300 0.00210100 +S 2.74536000 0.37145000 10.11355000 -0.00422800 0.00168400 -0.00056300 +S 1.14868000 -0.54877000 6.97154000 -0.00035700 -0.00048600 -0.00956300 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.012175268161296592 0.0007232161454343448 0.0008585008557378645 0.0007232161454343448 0.012858282746451122 -0.0004068652553889519 0.0008585008557378645 -0.0004068652553889519 0.018393983295852127" free_energy=-40.93960487 energy=-40.93628756 pbc="T T T" +Mo 2.79822000 0.34390000 12.54021000 -0.00452100 0.00253100 0.00278800 +Mo 1.15617000 1.28935000 8.53880000 -0.00427800 0.00142100 0.00133000 +S 1.20610000 -0.57852000 0.94853000 -0.00417400 0.00246200 0.00390700 +S 2.74536000 0.37145000 10.11355000 -0.00422800 0.00168400 -0.00056300 +S 1.11359000 -0.53208000 5.03738000 0.01755900 -0.00761300 0.00210100 +S 1.14868000 -0.54877000 6.97154000 -0.00035700 -0.00048600 -0.00956300 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.018023487314139695 3.161948523172459e-05 9.10448936192591e-05 3.161948523172459e-05 0.01887334367973821 -0.00032879645924240416 9.10448936192591e-05 -0.00032879645924240416 0.014763378576944467" free_energy=-45.00149128 energy=-45.0019489 pbc="T T T" +Mo 3.04607000 0.00794000 12.76796000 -0.00237500 0.00668000 0.01331100 +Mo 1.40663000 -0.50631000 6.31537000 0.00231400 -0.00786400 -0.01558900 +S 1.40679000 1.33459000 7.86743000 0.00228200 -0.00642500 -0.01699900 +S 1.45098000 -0.91286000 11.21638000 -0.00235800 0.00685100 0.01292400 +S 1.45104000 -0.91325000 1.22036000 -0.00221300 0.00693400 0.01183900 +S 1.40661000 1.33522000 4.76250000 0.00235100 -0.00617500 -0.00548700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.03649040264412776 0.00015153135855819374 -0.0002809365672651313 0.00015153135855819374 0.03378913990953675 -0.0005400465771170489 -0.0002809365672651313 -0.0005400465771170489 0.019328474525197616" free_energy=-40.30952316 energy=-40.31348929 pbc="T T T" +Mo 2.99896000 -0.32944000 12.98540000 0.00845800 -0.00810200 -0.01286400 +Mo 1.42294000 -1.56403000 10.67600000 -0.00609900 0.00471500 0.00675200 +S 1.42115000 1.76718000 4.45238000 -0.00140800 0.00337500 0.00656000 +S 1.42390000 2.14240000 9.14345000 -0.00724900 0.00145100 -0.01517300 +S 1.42113000 -1.00821000 5.74524000 -0.00221700 0.00432700 0.01400100 +S 1.40318000 -1.27117000 1.40764000 0.00851600 -0.00576700 0.00072500 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.035794805176575455 -0.009553316283168176 2.3917462970384646e-05 -0.009553316283168176 -0.008499056735206106 0.0022324941916915535 2.3917462970384646e-05 0.0022324941916915535 0.01767672155012387" free_energy=-39.52938102 energy=-39.52749574 pbc="T T T" +Mo 2.75711000 0.12803000 0.24458000 -0.00011400 0.01148000 0.00403000 +Mo 1.32863000 1.01843000 4.28406000 0.00704900 0.00020300 -0.00545500 +S 2.51170000 -1.17357000 6.41360000 -0.00199200 -0.01812900 0.00022400 +S 1.16183000 1.04744000 11.79047000 -0.00057100 0.01207100 0.00379200 +S 1.15577000 1.05737000 1.82070000 -0.00017000 0.01103100 0.00315100 +S 1.70162000 -1.94019000 7.97232000 -0.00420200 -0.01665600 -0.00574200 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.01781708684885586 9.86158441889555e-07 1.8156550047194397e-05 9.86158441889555e-07 0.018561773785683244 0.00013699488380401162 1.8156550047194397e-05 0.00013699488380401162 0.012856815991806539" free_energy=-44.99200867 energy=-44.99246519 pbc="T T T" +Mo 0.04009000 0.04016000 12.40160000 -0.00022100 0.00810100 -0.01599600 +Mo 1.63799000 1.83037000 5.78173000 0.00018800 -0.00816500 0.01641100 +S 1.63502000 0.96120000 10.84956000 0.00041900 0.00621800 -0.00846100 +S 1.63801000 -1.85327000 7.33359000 -0.00015400 -0.00621200 0.00898500 +S 1.63512000 0.96109000 0.85273000 -0.00081800 0.01008900 -0.00951700 +S 1.63799000 -1.85322000 4.23079000 0.00058600 -0.01003200 0.00857900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.02619166292605535 -1.4012187987607915e-05 9.474610853090788e-06 -1.4012187987607915e-05 0.026700795308471897 -1.2776369180683028e-05 9.474610853090788e-06 -1.2776369180683028e-05 0.020061839364470646" free_energy=-41.37435887 energy=-41.38504783 pbc="T T T" +Mo 1.65078000 2.65593000 0.39132000 -0.00064300 -0.00393200 0.01786000 +Mo 1.65069000 2.65610000 10.30518000 -0.00043100 -0.00431900 -0.01742000 +S 1.65066000 0.81450000 8.77143000 0.00008300 -0.00421900 0.00207200 +S 1.64504000 -1.30416000 5.34905000 0.00107300 0.01988200 0.00006200 +S 1.65078000 0.81428000 1.92505000 -0.00016500 -0.00380100 -0.00198600 +S 1.65071000 0.81446000 11.89827000 0.00008300 -0.00361000 -0.00058800 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.009921977261197595 -0.00037712446440411825 0.0012896393401173765 -0.00037712446440411825 0.009647382067204361 -0.0004131442135695905 0.0012896393401173765 -0.0004131442135695905 0.016070606489778583" free_energy=-38.94393365 energy=-38.94151348 pbc="T T T" +Mo 2.12603000 -0.11888000 13.00616000 0.00671200 -0.00172600 0.01079400 +Mo 2.14527000 1.71658000 2.13714000 -0.00437100 0.00125900 0.01230900 +S 0.52214000 0.80467000 9.56408000 0.01162300 -0.00350000 0.00201700 +S 2.14806000 -0.12608000 3.61618000 -0.00639200 0.00185900 0.00373000 +S 2.16006000 -0.13011000 5.57910000 -0.01337500 0.00456600 -0.01331800 +S 0.53169000 0.80180000 11.50171000 0.00580300 -0.00245900 -0.01553400 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.013281457065186006 -0.00033897011911759384 -0.0005935113442893649 -0.00033897011911759384 0.011198209839712574 0.001803340507214072 -0.0005935113442893649 0.001803340507214072 0.018490164951481983" free_energy=-40.93767068 energy=-40.93529269 pbc="T T T" +Mo 2.01861000 1.83879000 0.82543000 0.00727200 -0.01649100 0.00182100 +Mo 2.06006000 -0.11880000 9.92676000 -0.00556700 0.00397900 -0.00249200 +S 0.46783000 0.78931000 8.35980000 -0.00651900 0.00887100 0.00343300 +S 2.01590000 -1.83706000 2.33293000 0.00838100 -0.01716800 0.00180400 +S 2.06490000 1.71098000 11.50248000 -0.00443900 0.00299600 -0.00036700 +S 0.47846000 0.73631000 6.42651000 0.00087300 0.01781400 -0.00419900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07065696661050666 4.717332597342566e-05 -5.1074269177102705e-05 4.717332597342566e-05 0.07001635683835339 -0.0007234970133450097 -5.1074269177102705e-05 -0.0007234970133450097 0.0002199258155596225" free_energy=-41.4450651 energy=-41.44813394 pbc="T T T" +Mo 2.98673000 -0.25257000 1.07276000 -0.00289500 -0.00842300 -0.01784400 +Mo 1.38670000 -1.19088000 5.06731000 0.00092300 -0.00430100 0.00996700 +S 1.35393000 2.31239000 9.51125000 0.00571800 0.02974400 0.00616600 +S 1.39183000 -1.17290000 12.61562000 -0.00284700 -0.00784300 0.00151900 +S 1.38671000 0.65142000 6.53026000 0.00172400 -0.00147400 0.02383600 +S 1.39182000 -1.17334000 2.62152000 -0.00262500 -0.00770400 -0.02364400 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07317572761825686 6.336380064596684e-05 -0.00010856480973561341 6.336380064596684e-05 0.07279334156165962 -0.00025701286278562076 -0.00010856480973561341 -0.00025701286278562076 0.012004269535774766" free_energy=-41.00881539 energy=-41.01233967 pbc="T T T" +Mo 1.64331000 -2.53962000 0.34035000 0.00032900 0.00372000 0.00879000 +Mo 1.64344000 1.14407000 9.78863000 0.00080800 0.00244000 -0.01130700 +S 1.68938000 -2.40381000 5.12362000 -0.00375300 -0.01550000 0.00447100 +S 1.64341000 -0.69777000 8.29009000 0.00061100 0.00266500 -0.01110100 +S 1.64321000 -0.69935000 11.61535000 0.00095300 0.00698600 0.00399000 +S 1.64326000 -0.69768000 1.84052000 0.00105200 -0.00031000 0.00515800 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07077085542752666 -3.476520583116975e-06 -0.00014700626444192838 -3.476520583116975e-06 0.07029922203193842 0.0004611539017658846 -0.00014700626444192838 0.0004611539017658846 0.00014809228702983206" free_energy=-41.44477578 energy=-41.44773841 pbc="T T T" +Mo 1.55446000 -2.37828000 0.30775000 0.00184700 0.00767400 -0.00369600 +Mo 1.55331000 1.32434000 4.30463000 0.00611400 -0.00518600 0.01656000 +S 1.55432000 1.30505000 11.85062000 0.00268100 0.00329400 0.01823600 +S 1.55265000 -0.51790000 5.76762000 0.00038800 0.00329000 -0.01644100 +S 1.63276000 -2.21734000 8.76373000 -0.01227600 -0.02236800 -0.01629800 +S 1.55429000 1.30457000 1.85723000 0.00124700 0.01329600 0.00163800 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.018589130320181987 0.0005736134131960492 2.5090866686050697e-06 0.0005736134131960492 0.017939563982433068 -7.115320403506914e-05 2.5090866686050697e-06 -7.115320403506914e-05 0.01382335737051344" free_energy=-44.99693079 energy=-44.99738888 pbc="T T T" +Mo 1.59440000 -2.72945000 12.43930000 -0.00416500 0.00238300 -0.00138300 +Mo 0.86401000 -1.22294000 5.87775000 0.00411400 -0.00225000 -0.01462000 +S 1.59462000 -0.88733000 10.88746000 -0.00329800 0.00142200 -0.00159000 +S 0.86453000 0.61873000 7.42896000 0.00389200 -0.00000900 0.01051800 +S 1.59478000 -0.88747000 0.89101000 -0.00496700 0.00328700 -0.00227600 +S 0.86454000 0.61921000 4.32552000 0.00442400 -0.00483300 0.00935000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.011102078116155718 4.1755696052158994e-06 1.0985056061554536e-06 4.1755696052158994e-06 0.011553838546687149 0.0008671391043680869 1.0985056061554536e-06 0.0008671391043680869 0.01799126240252276" free_energy=-41.21215254 energy=-41.2101287 pbc="T T T" +Mo 3.02840000 0.01548000 11.49849000 -0.00025900 -0.00417700 0.01900400 +Mo 1.43366000 -0.93855000 7.48036000 0.00025800 0.00656800 -0.00341400 +S 1.43343000 -0.89661000 1.84943000 -0.00035400 -0.00823000 -0.00634700 +S 1.43332000 -0.90443000 9.94276000 0.00007700 0.00025100 0.00626400 +S 1.43340000 -0.90337000 13.04925000 -0.00006600 -0.00153400 0.00193000 +S 3.02870000 -0.01946000 5.96065000 0.00034400 0.00712200 -0.01743700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.005568374849675 3.572639823655577e-05 -0.0004300399787733565 3.572639823655577e-05 0.005701724692149497 0.001000632501552478 -0.0004300399787733565 0.001000632501552478 0.01525002280198046" free_energy=-39.09225259 energy=-39.08900088 pbc="T T T" +Mo 0.68792000 0.62270000 12.16875000 -0.00018400 -0.00369100 0.01938800 +Mo 2.28553000 -0.30840000 9.98118000 0.00170900 0.00894500 -0.01762400 +S 2.27824000 -0.28687000 2.51181000 0.00593500 -0.01173700 -0.00355800 +S 0.69138000 0.61094000 8.48746000 0.00143000 0.00744200 -0.00555900 +S 0.69671000 0.60725000 6.53812000 -0.00830800 0.00305900 0.00670700 +S 2.28225000 -0.29598000 0.56269000 -0.00058200 -0.00401800 0.00064600 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.005841690534297428 0.0001051007721707482 -0.0014807356250245442 0.0001051007721707482 0.005831404527257973 0.00047962252726937315 -0.0014807356250245442 0.00047962252726937315 0.01636271535837905" free_energy=-39.09201939 energy=-39.08871435 pbc="T T T" +Mo 2.32248000 -1.43621000 12.79342000 0.00882900 -0.01187000 -0.01215400 +Mo 2.33548000 0.39823000 10.60115000 -0.00236700 0.00907400 0.01305500 +S 2.33840000 -1.44429000 9.10696000 -0.00414000 0.00334000 -0.00005300 +S 2.32023000 0.40587000 1.18773000 -0.00114600 0.00144400 -0.00189200 +S 2.35112000 -1.44645000 7.15769000 -0.01728900 0.00146200 0.00765600 +S 2.30775000 0.40887000 3.13689000 0.01611300 -0.00345200 -0.00661200 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.02447330056559018 -0.0007670814715710525 0.0009564987905233577 -0.0007670814715710525 0.01904692629003815 -0.0003110143997427628 0.0009564987905233577 -0.0003110143997427628 0.02238718224591884" free_energy=-39.78368809 energy=-39.78379004 pbc="T T T" +Mo 0.27179000 -0.21133000 0.90079000 0.00798400 -0.00754200 -0.00036700 +Mo 1.92840000 0.69544000 4.90458000 -0.00049900 0.00321200 0.00106900 +S 1.65004000 1.00705000 7.21733000 -0.00943500 0.00460500 -0.00717300 +S 0.97508000 -0.27662000 8.53496000 -0.00549900 0.00440000 -0.00242500 +S 1.86391000 0.71039000 12.49539000 0.00836400 -0.00816000 0.00100000 +S 0.34083000 -0.22658000 3.39616000 -0.00091500 0.00348400 0.00789500 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.008744922262692901 -0.005787913691668819 0.0008931911634595237 -0.005787913691668819 0.0033089423045961353 -0.00023763921845887918 0.0008931911634595237 -0.00023763921845887918 0.017394842514980732" free_energy=-38.72064223 energy=-38.71635959 pbc="T T T" +Mo 0.14480000 0.05634000 11.81503000 0.00037200 -0.00091100 -0.00798800 +Mo 1.85167000 -0.91920000 0.94225000 0.00385600 -0.00106200 0.00686500 +S 1.84165000 0.92789000 2.45272000 0.00121000 0.00065500 -0.00318300 +S 1.85750000 0.92268000 4.38681000 -0.01424200 0.00320300 0.00770000 +S 1.74013000 0.97409000 8.37092000 0.00576100 0.00038900 -0.00931000 +S 1.75040000 0.97154000 10.30469000 0.00304300 -0.00227400 0.00591600 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.005790148151935885 9.089509740023789e-05 0.0008832234733854881 9.089509740023789e-05 0.005691526066237804 0.00022511875115235736 0.0008832234733854881 0.00022511875115235736 0.014748099362604307" free_energy=-39.0922625 energy=-39.08897953 pbc="T T T" +Mo 3.02387000 -0.15168000 12.97615000 -0.00752600 -0.00060800 -0.00757900 +Mo 1.42126000 0.76765000 10.78652000 -0.00461200 -0.00290300 0.01378100 +S 3.00157000 -0.15557000 7.34501000 0.01668500 0.00199300 -0.00831200 +S 3.01366000 -0.15397000 9.29363000 0.00212600 0.00381300 -0.00248100 +S 1.43061000 0.77065000 3.31839000 0.00049700 -0.00121600 0.00313000 +S 1.42979000 0.76955000 1.36954000 -0.00717000 -0.00107900 0.00146000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.001510994461266826 0.004086671790735945 0.0010520875027862596 0.004086671790735945 -0.006917127522723617 -0.00045548036997045664 0.0010520875027862596 -0.00045548036997045664 0.017482679272909286" free_energy=-40.46067225 energy=-40.4599437 pbc="T T T" +Mo 3.10606000 -0.00414000 0.55940000 -0.00067300 0.00297600 -0.00638000 +Mo 2.29703000 1.37190000 11.58679000 -0.00332600 -0.00110800 0.00820700 +S 0.87041000 0.38564000 5.68384000 0.00526700 -0.00019400 -0.00818800 +S 0.75252000 0.48461000 10.05797000 0.00298300 0.00152300 0.00720500 +S 1.67504000 1.76313000 6.96893000 0.00464800 -0.00225500 -0.00690500 +S 1.56676000 -0.89319000 2.09307000 -0.00889900 -0.00094300 0.00606100 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.013540635731638306 6.871901547597468e-06 -0.0003271299763057934 6.871901547597468e-06 0.013411854673843959 -0.0010145510669031979 -0.0003271299763057934 -0.0010145510669031979 0.015474504919201977" free_energy=-41.57905762 energy=-41.58017978 pbc="T T T" +Mo 1.45543000 2.16706000 1.34761000 -0.00311700 -0.00569200 0.00892100 +Mo 1.44574000 -1.53699000 5.34092000 0.00539800 0.00164100 -0.00263500 +S 1.45503000 -1.51689000 2.91738000 -0.00281800 -0.00589600 -0.00160000 +S 1.44599000 2.13297000 8.75027000 -0.00165400 0.01212500 0.00285200 +S 1.45577000 -1.51585000 12.90302000 -0.00364700 -0.00603000 -0.00497800 +S 1.44544000 2.14400000 6.81005000 0.00583800 0.00385100 -0.00256000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.01852059854997979 0.0003141975693969632 0.00013520357068488314 0.0003141975693969632 0.0183157522204683 0.00023541724121006473 0.00013520357068488314 0.00023541724121006473 0.013544549157860237" free_energy=-44.99407087 energy=-44.99453058 pbc="T T T" +Mo 1.59528000 -2.69174000 12.81920000 0.00368900 0.00951200 -0.00649500 +Mo 2.14115000 -0.32995000 6.22884000 -0.00390900 -0.00984200 0.01229500 +S 0.54594000 0.59081000 4.67698000 -0.00331700 -0.01204000 0.01505300 +S 1.59553000 -0.84987000 1.27069000 0.00287200 0.01219600 -0.00641700 +S 0.54625000 0.59112000 7.78146000 -0.00475800 -0.01231800 -0.00996500 +S 1.59517000 -0.85022000 11.26744000 0.00542300 0.01249200 -0.00447100 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.018190772241731615 -0.0001078532776952627 -7.804383011004426e-05 -0.0001078532776952627 0.0185010688679249 5.036897864587789e-05 -7.804383011004426e-05 5.036897864587789e-05 0.01218109148931104" free_energy=-44.99064977 energy=-44.99110489 pbc="T T T" +Mo 0.32491000 -0.20105000 0.04346000 0.01620700 -0.01047200 -0.00416100 +Mo 0.74772000 1.08343000 6.60218000 -0.01619300 0.01049600 -0.00029300 +S 0.74780000 -0.75830000 5.05078000 -0.01624600 0.01048500 -0.00200100 +S 1.91993000 -1.12202000 11.59208000 0.01619600 -0.01044800 0.00394800 +S 1.91982000 -1.12192000 1.59449000 0.01630900 -0.01059800 0.00460000 +S 0.74769000 -0.75825000 8.15354000 -0.01627200 0.01053700 -0.00209200 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.017799105061064188 -0.00013664535929296218 6.023680457389932e-05 -0.00013664535929296218 0.01871469700077651 -6.865660038471584e-06 6.023680457389932e-05 -6.865660038471584e-06 0.013471523501087403" free_energy=-44.99869605 energy=-44.99915361 pbc="T T T" +Mo 1.64047000 -2.61993000 0.22948000 0.01022400 0.00671500 0.00033900 +Mo 1.85975000 -0.29943000 6.76781000 -0.01307800 0.00028800 -0.01402300 +S 1.85925000 1.54232000 5.21565000 -0.00935800 -0.01238700 0.00368200 +S 1.85925000 1.54195000 8.31903000 -0.00832500 -0.00802000 0.01568400 +S 1.64073000 -0.77827000 1.78091000 0.01008500 0.00641700 0.00486000 +S 1.64057000 -0.77837000 11.77812000 0.01045200 0.00698700 -0.01054200 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.01349806239789066 2.7961960883956997e-06 -0.00025495316477407935 2.7961960883956997e-06 0.013472515901038418 8.103975449046824e-05 -0.00025495316477407935 8.103975449046824e-05 0.015429878128951913" free_energy=-41.57946219 energy=-41.58059834 pbc="T T T" +Mo 0.88147000 0.06485000 11.83595000 0.00203000 -0.00032300 0.00012800 +Mo 2.48276000 -0.85767000 7.84335000 -0.00340000 0.00020100 -0.00488700 +S 0.88785000 0.06300000 6.37397000 -0.00434400 0.00016100 0.01333600 +S 2.47598000 -0.85599000 0.28103000 0.00452400 -0.00059100 0.00302600 +S 2.47703000 -0.85605000 10.26624000 -0.00103800 -0.00078700 0.00128100 +S 0.88665000 0.06194000 4.43444000 0.00222800 0.00133800 -0.01288400 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.0029671947139175234 0.004416186023527825 -0.0005291801097288862 0.004416186023527825 -0.0067352499467953795 0.0002736901751699809 -0.0005291801097288862 0.0002736901751699809 0.0170976530579518" free_energy=-40.46048302 energy=-40.45978784 pbc="T T T" +Mo 0.13019000 -0.04999000 0.16367000 -0.00697800 0.00546900 0.00094800 +Mo 0.93321000 -1.42650000 2.23493000 -0.00142500 -0.00001100 0.00601700 +S 1.75405000 -0.44421000 7.37636000 0.00523200 -0.00561200 -0.00721300 +S 1.75405000 2.32733000 8.65807000 0.00402100 -0.00548900 -0.00807700 +S 0.98703000 0.44706000 3.76899000 0.00162000 -0.00399700 0.00212100 +S 1.78034000 -0.94219000 11.73493000 -0.00247000 0.00964000 0.00620600 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.011522400065220078 0.007656939840923687 0.000371950253338761 0.007656939840923687 0.021897660685175815 -0.0011641350746141158 0.000371950253338761 -0.0011641350746141158 0.013422084507301282" free_energy=-40.20591652 energy=-40.20442623 pbc="T T T" +Mo 0.26383000 0.39884000 0.16016000 -0.00198800 0.00387500 -0.00309600 +Mo 2.21848000 1.09844000 2.40855000 0.00434600 0.00160500 0.00313200 +S 0.26358000 -0.02734000 8.88644000 -0.00098000 -0.00507700 -0.01767200 +S 1.87822000 -0.53456000 11.75306000 0.00195700 0.00005500 0.00831000 +S 2.19796000 -0.73063000 3.93462000 0.00005200 0.00284900 0.00519600 +S 1.85838000 -0.03945000 7.59896000 -0.00338600 -0.00330700 0.00412900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.0024565456447833848 0.003520610603582214 0.000945994330664496 0.003520610603582214 -0.008412305999865456 -0.00020679992186789 0.000945994330664496 -0.00020679992186789 0.015394863262755706" free_energy=-40.45372552 energy=-40.45319268 pbc="T T T" +Mo 1.51940000 2.53301000 12.63032000 0.00298500 -0.00871900 -0.00455500 +Mo 2.31809000 1.15504000 10.56074000 0.00276900 -0.00925500 0.00479600 +S 1.57398000 -1.11872000 1.05935000 0.00156000 -0.00979600 0.00496800 +S 2.18328000 -1.61359000 5.48688000 -0.00493900 0.01894800 0.00108600 +S 0.77621000 0.26586000 9.02854000 0.00206700 -0.00986800 -0.00335600 +S 2.98475000 -0.23481000 4.20749000 -0.00444200 0.01869100 -0.00293900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.0042251084631480355 0.003081414330921187 -0.000669314472623217 0.003081414330921187 -0.009338346225854503 -0.0008181494992390292 -0.000669314472623217 -0.0008181494992390292 0.009052179273941882" free_energy=-40.41580329 energy=-40.41524308 pbc="T T T" +Mo 3.14181000 -0.01489000 13.06322000 -0.00006100 0.00468600 0.00886900 +Mo 2.33987000 1.36352000 2.02682000 -0.00068900 0.00545300 0.00619500 +S 1.60087000 -0.90223000 11.53544000 -0.00119200 0.00364100 0.00330400 +S 0.79844000 0.47372000 3.55534000 -0.00117200 0.00552800 0.01034400 +S 2.29294000 0.23387000 6.82911000 0.00523200 -0.00609600 -0.01391800 +S 1.50284000 -1.15058000 8.10746000 -0.00211800 -0.01321200 -0.01479300 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.018020110657702593 -0.00013461686882705013 -2.7487606190389873e-05 -0.00013461686882705013 0.0184005119143978 -3.339207382347543e-06 -2.7487606190389873e-05 -3.339207382347543e-06 0.012135353710436565" free_energy=-44.98834991 energy=-44.98880446 pbc="T T T" +Mo 0.41737000 0.05527000 0.02236000 0.01659700 -0.01039200 -0.00184300 +Mo 0.84686000 1.27052000 6.57337000 -0.01653100 0.01041900 0.00124400 +S 2.01237000 -0.86564000 11.57106000 0.01660500 -0.01033200 0.00040000 +S 0.84691000 -0.57120000 5.02220000 -0.01670100 0.01038900 -0.00160300 +S 0.84685000 -0.57117000 8.12459000 -0.01666400 0.01030500 -0.00009600 +S 2.01227000 -0.86571000 1.57349000 0.01669600 -0.01038900 0.00189900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.074408038697053 -0.00028599218965709677 0.00035881187662877673 -0.00028599218965709677 0.07475973525327827 0.00039983731611320744 0.00035881187662877673 0.00039983731611320744 9.64812480679034e-05" free_energy=-41.35772536 energy=-41.36016686 pbc="T T T" +Mo 3.08040000 -0.11887000 12.67052000 0.00027000 0.00048600 0.03251100 +Mo 1.50140000 0.81288000 3.59344000 -0.00753100 -0.00307900 -0.02944200 +S 1.48590000 0.80181000 11.18805000 -0.00572900 -0.00086800 -0.03951000 +S 1.30492000 -1.09916000 8.19093000 0.02618900 0.00907800 0.00064900 +S 3.09694000 -0.10786000 2.03724000 -0.00708400 -0.00303700 0.02032900 +S 3.09724000 -0.10759000 5.14784000 -0.00611600 -0.00258000 0.01546300 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.0748781429229054 7.433013218014373e-05 -7.476079630982966e-05 7.433013218014373e-05 0.07438927047911147 -0.00026316074927461584 -7.476079630982966e-05 -0.00026316074927461584 0.00975620902032326" free_energy=-41.00609062 energy=-41.01229397 pbc="T T T" +Mo 0.48979000 0.01287000 0.50335000 0.00019300 0.00200700 -0.01409700 +Mo 2.08513000 0.93404000 9.95298000 -0.00199000 0.00594700 0.01251600 +S 2.08467000 -0.90821000 2.00455000 0.00136500 0.00400000 -0.00595100 +S 0.52755000 0.14372000 5.25994000 -0.00336600 -0.01624600 0.00890500 +S 2.08491000 -0.90755000 8.45237000 0.00287300 0.00101800 -0.00052200 +S 2.08494000 -0.90849000 11.77927000 0.00092400 0.00327400 -0.00085000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.007708307461029706 4.169328096090017e-06 -1.999155373020408e-05 4.169328096090017e-06 0.001669160544025834 0.00048045888949224143 -1.999155373020408e-05 0.00048045888949224143 0.020403961445696814" free_energy=-40.47721845 energy=-40.47638431 pbc="T T T" +Mo 1.53995000 2.64807000 12.66946000 0.00197000 -0.01142200 0.00756900 +Mo 1.54073000 -0.11520000 10.59445000 -0.00361700 0.00403600 -0.00787200 +S 1.52986000 -0.91416000 5.84489000 -0.00060100 0.00835900 -0.01236800 +S 1.54068000 1.66171000 9.06294000 -0.00097900 -0.00530100 0.01563200 +S 1.52953000 1.84611000 4.55657000 0.00286400 0.01041500 -0.00429900 +S 1.53987000 -1.09829000 1.10311000 0.00036300 -0.00608700 0.00133800 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.01825422342350535 0.00022179826829738747 -6.711494763062268e-05 0.00022179826829738747 0.017562670453866606 -4.5063695888877125e-06 -6.711494763062268e-05 -4.5063695888877125e-06 0.012332529225232347" free_energy=-44.98571259 energy=-44.98616917 pbc="T T T" +Mo 2.98112000 -0.20044000 0.28546000 0.00346900 -0.00679300 0.01723900 +Mo 2.68509000 -0.59291000 6.83208000 0.00761000 -0.00039200 -0.01788600 +S 1.09076000 0.32760000 5.28023000 -0.00977700 0.00896500 0.00992700 +S 1.38621000 -1.12135000 1.83731000 0.00186100 -0.00423500 -0.00964000 +S 1.38623000 -1.12132000 11.83469000 0.00182700 -0.00449500 -0.00952500 +S 1.09025000 0.32768000 8.38271000 -0.00498900 0.00695000 0.00988500 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.02671010764008772 -3.371039078889548e-05 6.303924217142091e-07 -3.371039078889548e-05 0.027214995796298665 7.726988297843474e-06 6.303924217142091e-07 7.726988297843474e-06 0.01963284795923044" free_energy=-41.37479365 energy=-41.38612635 pbc="T T T" +Mo 0.23859000 0.10148000 13.08454000 0.00071500 0.00349800 -0.00642400 +Mo 0.23859000 0.10153000 3.17241000 0.00074400 0.00368000 -0.00878200 +S 1.83359000 -0.81944000 4.70575000 0.00029100 0.00361000 0.00298600 +S 1.86121000 1.28708000 8.12816000 -0.00239900 -0.01928100 0.00004100 +S 1.83360000 -0.81952000 11.55063000 0.00028500 0.00395200 0.00155500 +S 1.83353000 -0.81957000 1.57799000 0.00036400 0.00454100 0.01062400 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.013650617363945496 0.0028868290424126503 -0.0014680591199898753 0.0028868290424126503 0.016080024927049543 0.0013930299387876325 -0.0014680591199898753 0.0013930299387876325 0.0165973586524575" free_energy=-41.1219401 energy=-41.12660047 pbc="T T T" +Mo 1.58251000 -2.69640000 1.32800000 -0.00963700 0.00907900 -0.00390400 +Mo 1.40065000 1.04190000 5.13476000 0.00754900 -0.00671100 0.00181800 +S 1.58307000 -0.85543000 12.90410000 -0.00901200 0.00882300 0.00380200 +S 1.60131000 -0.85574000 2.99247000 -0.01064700 0.01041600 0.00434300 +S 3.01056000 0.12872000 8.51848000 0.01296900 -0.01409500 0.00187900 +S 3.00468000 0.12170000 6.58256000 0.00877800 -0.00751200 -0.00793900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.0708167554856384 0.0002315475055520171 -0.0007237341906917933 0.0002315475055520171 0.07073888017627476 -0.0005524172482045495 -0.0007237341906917933 -0.0005524172482045495 0.00315673062154322" free_energy=-41.44636532 energy=-41.44981193 pbc="T T T" +Mo 1.45657000 -2.22655000 0.31777000 -0.00492900 0.00227000 0.00626300 +Mo 1.44057000 -0.39622000 4.31978000 0.00006200 0.01367800 -0.00816900 +S 1.45710000 -0.38465000 11.85992000 -0.00485700 0.00147100 -0.00690300 +S 1.45649000 -0.38540000 1.86659000 -0.00462400 0.00222000 -0.01750900 +S 1.36483000 -2.01174000 8.76436000 0.01340900 -0.03541100 0.00054500 +S 1.44019000 1.44262000 5.78665000 0.00094000 0.01577200 0.02577300 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07083559236018032 0.00041350622109889175 0.0011639540708494652 0.00041350622109889175 0.07073193337661765 0.0002864915103871674 0.0011639540708494652 0.0002864915103871674 0.0026237431912475456" free_energy=-41.44958103 energy=-41.45323444 pbc="T T T" +Mo 2.41812000 -0.89514000 0.39326000 -0.00873700 -0.00751700 -0.04168800 +Mo 2.38226000 0.93734000 9.48982000 0.01024300 0.00117200 0.04495800 +S 0.82476000 0.02755000 1.85898000 -0.00950900 -0.01137400 0.05929200 +S 2.38123000 -0.90459000 7.93292000 0.01121300 0.00080400 -0.02739700 +S 2.50134000 0.83153000 4.83490000 -0.01520300 0.01681300 0.00176100 +S 2.38226000 -0.90409000 11.03996000 0.01199200 0.00010200 -0.03692600 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.02733817197889797 -0.00011855746584615249 -5.124278992350155e-06 -0.00011855746584615249 0.027875703227837292 3.789220190323726e-05 -5.124278992350155e-06 3.789220190323726e-05 0.018386718179229596" free_energy=-41.37475756 energy=-41.38714661 pbc="T T T" +Mo 0.32842000 -0.01265000 12.91464000 0.00096600 0.00393800 0.00406900 +Mo 0.32842000 -0.01250000 3.00154000 0.00074000 0.00421300 -0.01617600 +S 1.92339000 -0.93368000 1.40791000 0.00031600 0.00361200 0.00442900 +S 1.92342000 -0.93373000 11.38082000 0.00051000 0.00426100 0.00116300 +S 1.94791000 1.20693000 7.95109000 -0.00297000 -0.01968500 -0.00047900 +S 1.92340000 -0.93354000 4.53527000 0.00043900 0.00366100 0.00699500 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.02716307268188044 -0.00021267318195534614 -1.5853433179743475e-05 -0.00021267318195534614 0.026871163541572006 6.678414764695085e-07 -1.5853433179743475e-05 6.678414764695085e-07 0.0194781708800728" free_energy=-41.37448252 energy=-41.38605346 pbc="T T T" +Mo 0.00512000 -0.00655000 12.81362000 0.00264500 -0.00233300 -0.00622800 +Mo 0.00501000 -0.00652000 2.90096000 0.00342400 -0.00254300 -0.00280300 +S 1.59988000 -0.92729000 1.30687000 0.00304900 -0.00201400 0.00729200 +S 1.83074000 0.76772000 7.85995000 -0.01604100 0.01154400 -0.00002800 +S 1.59997000 -0.92736000 11.27973000 0.00356400 -0.00249500 0.00191300 +S 1.59989000 -0.92735000 4.43454000 0.00336000 -0.00215900 -0.00014500 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.003956692363189426 0.0006743076799239237 0.0019221476334252599 0.0006743076799239237 0.003494851895419694 -6.843190605618406e-05 0.0019221476334252599 -6.843190605618406e-05 0.010938176086510024" free_energy=-44.24963396 energy=-44.25117599 pbc="T T T" +Mo 0.13680000 -0.15201000 12.62219000 0.00522700 -0.00922600 -0.00942200 +Mo 2.36492000 0.98895000 5.87919000 -0.00160000 0.00422700 0.00943600 +S 1.73242000 0.76816000 1.07392000 -0.00009800 -0.00137300 -0.00965500 +S 1.73121000 -1.07300000 11.07009000 0.00116000 -0.00171200 -0.00941800 +S 2.36272000 -0.85280000 4.32910000 -0.00176600 0.00281600 0.00481900 +S 2.36598000 -0.85302000 7.42977000 -0.00292300 0.00526900 0.01423800 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.003238119900544738 0.004454777274453162 0.001907080630395378 0.004454777274453162 -0.007104947015339697 0.0004846157345700797 0.001907080630395378 0.0004846157345700797 0.015517009596349243" free_energy=-40.44789919 energy=-40.44734193 pbc="T T T" +Mo 1.65910000 2.45072000 12.94617000 0.00646200 -0.00604600 0.00370700 +Mo 2.46399000 1.07322000 1.91495000 0.00951200 -0.00452600 -0.00283900 +S 1.65388000 0.73815000 8.13309000 -0.01550100 0.01135200 -0.00125600 +S 1.65311000 -2.01632000 6.85175000 -0.01604100 0.00991900 -0.00256100 +S 1.71244000 -1.20318000 11.41482000 0.00745200 -0.00531700 0.00229100 +S 0.92599000 0.18256000 3.44649000 0.00811500 -0.00538100 0.00065800 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.06326561546590757 -0.0019630170351815435 -0.0012620581112900984 -0.0019630170351815435 0.06072195083674511 0.0010858228596116587 -0.0012620581112900984 0.0010858228596116587 0.006164694873071013" free_energy=-40.88103823 energy=-40.87732133 pbc="T T T" +Mo 0.65847000 -0.33062000 0.66357000 -0.00129800 -0.00270700 -0.01273700 +Mo 2.26132000 -1.25924000 9.78644000 0.00418900 -0.00036100 0.00443300 +S 2.25517000 -1.25427000 12.17102000 -0.00799100 0.01497100 -0.00096900 +S 1.51605000 -0.82119000 5.27519000 0.00160800 -0.00280200 -0.00071600 +S 2.25688000 0.58911000 2.22473000 -0.00488200 -0.00615300 0.00884600 +S 2.26057000 0.58277000 8.32318000 0.00837400 -0.00294800 0.00114300 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.004110689117852344 0.0005910272236572634 -0.0016441445754492938 0.0005910272236572634 0.0034591504632196413 -0.0009385856593320726 -0.0016441445754492938 -0.0009385856593320726 0.011100960886022186" free_energy=-44.25055425 energy=-44.25208622 pbc="T T T" +Mo 1.57783000 2.67083000 12.30429000 -0.00027900 0.00000300 -0.01095700 +Mo 1.08254000 -1.30305000 5.56438000 -0.00105600 0.00357600 0.00423400 +S 1.08166000 0.53870000 7.11638000 0.00384600 -0.00301500 0.00590300 +S 1.57908000 0.82999000 10.75337000 -0.00548400 -0.00515700 -0.00180500 +S 2.67798000 -0.38204000 4.01254000 -0.00163900 0.00079600 0.00578400 +S 1.57568000 0.82763000 0.75453000 0.00461200 0.00379800 -0.00315900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07470967835008868 -0.00016674815780709715 -0.00018790687374384136 -0.00016674815780709715 0.07479818919100284 -8.3511392104318e-05 -0.00018790687374384136 -8.3511392104318e-05 0.0009822325326493742" free_energy=-41.35819785 energy=-41.36106025 pbc="T T T" +Mo 2.55297000 -0.45992000 1.10163000 -0.00486200 -0.00098900 0.01637300 +Mo 0.95153000 -1.38011000 5.12297000 -0.00314200 -0.00217800 -0.00613200 +S 0.95868000 -1.38050000 12.64736000 -0.00563100 -0.00207700 -0.00935200 +S 2.54724000 -0.45877000 6.60680000 -0.00532500 -0.00455000 0.02783100 +S 0.95812000 -1.38086000 2.65681000 -0.00261600 0.00095700 -0.01106300 +S 0.80396000 0.39823000 9.61444000 0.02157600 0.00883700 -0.01765700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.06313454377426403 -0.00012107279402388345 -6.371956666614218e-05 -0.00012107279402388345 0.06271369753843309 -3.373535682539901e-05 -6.371956666614218e-05 -3.373535682539901e-05 0.007166357223629262" free_energy=-40.89641998 energy=-40.89280569 pbc="T T T" +Mo 0.09729000 -0.12843000 11.91100000 0.00151700 0.00267700 -0.00395000 +Mo 1.69263000 -1.04354000 7.93121000 -0.00111100 -0.00410500 -0.00958000 +S 1.69276000 0.79795000 6.46715000 0.00018800 0.00028800 0.01887100 +S 1.69309000 0.79135000 0.37571000 -0.00229000 0.00299500 -0.01762500 +S 1.66094000 -1.00445000 3.36101000 0.00331600 -0.00481300 -0.00007400 +S 1.69284000 -1.05025000 10.31986000 -0.00161900 0.00295700 0.01235800 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.018603454583625893 0.0005687325530596084 4.181811114341783e-06 0.0005687325530596084 0.017915290753442507 -5.371442753735132e-05 4.181811114341783e-06 -5.371442753735132e-05 0.013828931038162856" free_energy=-44.99716733 energy=-44.99762513 pbc="T T T" +Mo 0.07076000 -0.03914000 0.88838000 -0.00004300 0.00253900 0.00275200 +Mo 2.37097000 1.29531000 7.46159000 0.00151600 0.00097000 -0.00269700 +S 1.66621000 -0.95973000 2.44025000 0.00136600 0.00047000 0.00307000 +S 0.77649000 0.37488000 5.90988000 -0.00299100 -0.00309900 -0.00300900 +S 0.77651000 0.37463000 9.01321000 -0.00319300 -0.00082400 -0.00335400 +S 1.66610000 -0.95962000 12.43669000 0.00334400 -0.00005600 0.00323800 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.0042063652112430076 0.0005402775129547065 -0.0017615660866345357 0.0005402775129547065 0.003983693131667997 0.0007787406106182023 -0.0017615660866345357 0.0007787406106182023 0.01233270398748787" free_energy=-44.25391005 energy=-44.25556576 pbc="T T T" +Mo 0.06764000 -0.03361000 0.44809000 -0.00290700 -0.01095300 0.00933000 +Mo 1.06175000 -1.59719000 7.10192000 0.00353000 0.01030400 -0.01287400 +S 1.66168000 -0.95398000 1.99962000 -0.00298800 -0.01107700 0.01089000 +S 1.06140000 0.24566000 8.65428000 0.00170800 0.01079100 -0.01510500 +S 2.65745000 -0.67701000 5.54893000 0.00365200 0.01169500 0.00096000 +S 1.66446000 -0.95514000 11.99717000 -0.00299500 -0.01076000 0.00679900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.004802210879945453 0.01580908101589495 -9.983917997762859e-05 0.01580908101589495 0.02300406180037551 0.00011204757182785626 -9.983917997762859e-05 0.00011204757182785626 0.02174049948538608" free_energy=-40.005107 energy=-40.00192813 pbc="T T T" +Mo 0.05336000 -0.08645000 13.09633000 0.00407800 0.00026500 -0.00445400 +Mo 1.66976000 -0.99179000 2.31607000 0.00735300 -0.00888500 -0.00182300 +S 1.67538000 -1.01478000 7.74499000 -0.01737200 0.00908500 -0.00101700 +S 1.65081000 -1.00848000 11.61792000 0.00204000 0.00466600 -0.00238600 +S 0.45172000 -0.30849000 9.00371000 -0.00016600 -0.00084900 0.01216800 +S 0.07364000 -0.07192000 3.85219000 0.00406700 -0.00428300 -0.00248800 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.018894808229622122 -8.294341477386263e-05 -0.0001896857038447181 -8.294341477386263e-05 0.018776656461869153 0.00031995848232015345 -0.0001896857038447181 0.00031995848232015345 0.015381213082297401" free_energy=-45.00779154 energy=-45.00825695 pbc="T T T" +Mo 1.61126000 2.64499000 0.46218000 0.00540800 -0.00605000 0.01492300 +Mo 1.79158000 0.61069000 7.11407000 -0.00606900 0.00717900 -0.01457600 +S 1.61120000 0.80353000 2.01511000 0.00420800 -0.00741100 0.01255000 +S 0.19640000 -0.30998000 8.66614000 -0.00439600 0.00651700 -0.01300000 +S 1.61141000 0.80291000 12.00999000 0.00421200 -0.00607700 0.01157900 +S 0.19653000 -0.31026000 5.56132000 -0.00336300 0.00584200 -0.01147600 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.0015735094166716731 0.004141578346516339 -0.0015684600357888333 0.004141578346516339 -0.007223704209477878 -0.00019094024717902064 -0.0015684600357888333 -0.00019094024717902064 0.016895453128309687" free_energy=-40.45722464 energy=-40.45657816 pbc="T T T" +Mo 3.04113000 -0.04130000 12.43746000 -0.00527700 0.00377600 -0.00160000 +Mo 2.23114000 1.33457000 1.40756000 0.00189700 0.00299100 0.00096200 +S 0.68664000 0.44636000 2.93800000 0.00372800 0.00347500 0.00236800 +S 1.27857000 1.89277000 6.14286000 -0.00043500 -0.00451800 0.00091800 +S 1.50226000 -0.92947000 10.90450000 -0.00749100 0.00342300 -0.00378700 +S 0.47796000 0.51282000 7.42701000 0.00757800 -0.00914700 0.00113900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.0350141234566191 0.00048048385552874493 0.0006652138011275118 0.00048048385552874493 0.03405014109665381 0.0006196695090359416 0.0006652138011275118 0.0006196695090359416 0.018911816341990156" free_energy=-40.30273091 energy=-40.3065088 pbc="T T T" +Mo 2.98411000 0.14353000 0.61114000 -0.00817400 0.01193400 0.01101000 +Mo 1.38007000 1.38459000 11.40509000 -0.00728900 -0.00289800 -0.00874200 +S 1.37635000 -2.31529000 9.88145000 -0.00720300 -0.00288900 0.00435100 +S 1.38996000 1.08591000 2.14399000 -0.00838600 0.01152500 -0.00266300 +S 1.49626000 -2.44272000 5.51814000 0.01574800 -0.00878900 -0.00204600 +S 2.30247000 -1.06651000 6.80836000 0.01530400 -0.00888300 -0.00191000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.017546754605595603 -9.886550455399081e-06 -0.0002972768381566937 -9.886550455399081e-06 0.01888989616194005 0.00026646874911133396 -0.0002972768381566937 0.00026646874911133396 0.013571543684829683" free_energy=-44.99586651 energy=-44.996321 pbc="T T T" +Mo 1.59466000 -2.75630000 0.45477000 -0.00216000 -0.00222200 0.01236100 +Mo 1.58384000 0.09290000 7.08857000 -0.00152300 0.00250000 -0.01721000 +S 1.58503000 -1.74910000 5.53652000 -0.01092700 0.00769700 -0.01164200 +S 1.58250000 -1.74745000 8.63965000 0.01450000 -0.00596800 -0.00861500 +S 1.59452000 0.92760000 12.00338000 0.00034900 -0.00099600 0.01263400 +S 1.59463000 0.92761000 2.00681000 -0.00023900 -0.00101000 0.01247200 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07110248553191222 0.00011378895287397768 0.0003473462243645292 0.00011378895287397768 0.07061929910293195 0.0005003380960581796 0.0003473462243645292 0.0005003380960581796 0.0022639139486312497" free_energy=-41.44451018 energy=-41.44701783 pbc="T T T" +Mo 1.70521000 -1.83901000 0.10509000 0.00255600 0.00564300 -0.02007500 +Mo 1.71598000 1.85347000 4.10641000 -0.00547200 0.00651200 0.05645100 +S 1.69601000 -1.63737000 8.55136000 0.00194300 -0.03032900 0.00239400 +S 1.71691000 0.01035000 5.57395000 -0.00465300 0.00644900 -0.09847100 +S 1.70533000 1.84434000 1.65394000 0.00273300 0.00591100 0.04107700 +S 1.70490000 1.84412000 11.64733000 0.00289300 0.00581300 0.01862300 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.06628970777701663 -4.568160529233957e-05 -0.0001275077899326691 -4.568160529233957e-05 0.06531771131933371 0.0011948994730955945 -0.0001275077899326691 0.0011948994730955945 0.00665974641089957" free_energy=-40.74206826 energy=-40.73980248 pbc="T T T" +Mo 1.55347000 -2.26380000 0.72747000 -0.00236000 0.00408000 -0.01585900 +Mo 1.54668000 1.45747000 4.72428000 0.00124200 0.00462000 0.01658700 +S 1.55357000 1.42089000 12.34255000 -0.00226600 0.00664200 0.01136300 +S 1.54375000 -1.97185000 9.25545000 0.00069300 -0.01994100 0.00060600 +S 1.54639000 -2.22793000 3.13980000 0.00136600 0.00156200 -0.00502600 +S 1.54654000 -0.38878000 6.28956000 0.00132500 0.00303600 -0.00767100 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.02772859085774022 -6.230898560369257e-05 -0.00018192750800124523 -6.230898560369257e-05 0.02780902518584548 -0.00011473766226111193 -0.00018192750800124523 -0.00011473766226111193 0.01827110670569086" free_energy=-41.37683403 energy=-41.3894149 pbc="T T T" +Mo 0.16847000 -0.22784000 12.92063000 -0.00604900 -0.00556200 -0.01394200 +Mo 0.16610000 -0.22893000 3.00687000 0.00191200 -0.00438900 0.00959200 +S 1.76098000 0.69148000 4.54071000 0.00003600 0.00449300 -0.00413400 +S 1.76372000 0.69298000 11.38628000 -0.00309300 0.00045300 0.01308200 +S 1.76223000 0.69232000 1.41369000 0.00058900 0.00286300 -0.00116900 +S 1.69594000 -1.17229000 7.97103000 0.00660500 0.00214200 -0.00342900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.01877687491468856 5.609244251431284e-05 -7.115320403506914e-07 5.609244251431284e-05 0.018386699454702216 -1.9741893365168744e-05 -7.115320403506914e-07 -1.9741893365168744e-05 0.01569116018397964" free_energy=-45.00683397 energy=-45.00729951 pbc="T T T" +Mo 1.56049000 -2.43632000 12.33688000 0.00257400 0.00561200 -0.00896600 +Mo 1.60217000 1.43617000 5.78150000 -0.00132800 -0.00773700 -0.01315300 +S 1.60205000 -0.40596000 7.33360000 -0.00003200 -0.00503300 0.00746800 +S 1.60210000 -0.40586000 4.22857000 -0.00088300 -0.00600100 0.00801600 +S 1.56054000 1.24728000 10.78409000 -0.00027200 0.00617800 0.00342500 +S 1.56057000 1.24715000 0.78912000 -0.00005900 0.00698100 0.00321100 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.0034708033607576657 -0.0003041674642316688 0.0014619736485921393 -0.0003041674642316688 0.0033460605593677627 -0.00024196458428311628 0.0014619736485921393 -0.00024196458428311628 0.008835648839346738" free_energy=-44.23558874 energy=-44.2371549 pbc="T T T" +Mo 1.53532000 -2.58097000 0.30281000 0.00680800 -0.00427300 -0.01329700 +Mo 2.64470000 0.35112000 6.93050000 -0.00604700 0.00419400 0.01750500 +S 1.53452000 1.10266000 11.85307000 0.00611700 -0.00474900 -0.01689700 +S 1.05017000 -0.56997000 8.48189000 -0.00470700 0.00442100 0.01312400 +S 1.04897000 1.27227000 5.37967000 -0.00959900 0.00432400 0.01052400 +S 1.53665000 1.10222000 1.85239000 0.00742700 -0.00391700 -0.01095900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.028169097847317685 3.0489772079939718e-05 1.1421961700366362e-06 3.0489772079939718e-05 0.028557862726241574 -5.8476699000400246e-05 1.1421961700366362e-06 -5.8476699000400246e-05 0.017215361678556834" free_energy=-41.37542391 energy=-41.38888191 pbc="T T T" +Mo 1.62245000 2.63864000 0.29165000 0.00086000 -0.00431900 0.01201800 +Mo 1.62239000 2.63827000 3.47943000 0.00116900 -0.00349500 -0.00756600 +S 1.65741000 -1.27887000 8.42189000 -0.00411700 0.01724000 0.00378500 +S 1.62239000 0.79689000 1.88561000 0.00049700 -0.00299700 -0.00267300 +S 1.62234000 0.79658000 5.01390000 0.00102800 -0.00257800 -0.01919000 +S 1.62240000 0.79704000 11.85752000 0.00056300 -0.00385100 0.01362700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.027841143991807274 0.0003094977130251731 -0.016033020121822516 0.0003094977130251731 0.017807343853110356 -0.013769842671268118 -0.016033020121822516 -0.013769842671268118 -0.0873621223670773" free_energy=-39.90233401 energy=-39.90268165 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.54342200 0.23409600 -2.94932000 +Mo 1.59500000 0.86332000 3.75000000 0.19680400 -0.78803300 -0.78942700 +S 1.54516000 0.94965000 11.55000000 0.36908900 -0.18041700 0.30804600 +S 2.34266000 1.29498000 6.95000000 0.38625700 0.29064200 0.93497000 +S 0.05914000 -0.07780000 2.22802000 -0.38211800 0.03073900 1.36557200 +S 0.04984000 -0.08633000 5.25000000 -0.02660900 0.41297400 1.13015800 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.026265974333708118 9.287989730226876e-05 5.430112939518434e-07 9.287989730226876e-05 0.025869176632539213 3.705583968036891e-05 5.430112939518434e-07 3.705583968036891e-05 0.020319925766825918" free_energy=-41.37498641 energy=-41.38542683 pbc="T T T" +Mo 3.10755000 -0.07093000 0.28749000 -0.00331700 -0.00203200 -0.01476800 +Mo 3.10745000 -0.07068000 3.47362000 -0.00275500 -0.00198700 0.01867000 +S 1.30943000 0.69900000 8.44776000 0.01406900 0.01174300 -0.00729200 +S 1.51249000 -0.99141000 5.00723000 -0.00252100 -0.00309200 0.00301500 +S 1.51264000 -0.99153000 1.88027000 -0.00244000 -0.00229400 0.00083100 +S 1.51264000 -0.99175000 11.85363000 -0.00303700 -0.00233900 -0.00045600 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07465663800553692 6.949920411671009e-05 0.0002398986447624489 6.949920411671009e-05 0.07448643829318322 6.73271589409027e-05 0.0002398986447624489 6.73271589409027e-05 -0.001516262294969072" free_energy=-41.34868518 energy=-41.35347747 pbc="T T T" +Mo 2.68066000 -0.11803000 12.62894000 0.00177300 -0.00359800 -0.00681500 +Mo 1.08461000 0.79599000 8.61024000 0.00279600 -0.00255600 0.01922500 +S 2.67860000 -0.12380000 7.13167000 0.00227900 -0.00158800 0.01077600 +S 1.08555000 0.80324000 1.08239000 0.00196900 -0.00387600 -0.01866500 +S 1.08538000 0.80318000 11.07124000 0.00158000 -0.00324600 -0.00374000 +S 1.15946000 -1.16445000 4.13264000 -0.01039700 0.01486300 -0.00078200 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.02732840401711597 -1.1921282430437022e-05 1.7594814225864908e-05 -1.1921282430437022e-05 0.02779949440141026 -5.129272199650862e-05 1.7594814225864908e-05 -5.129272199650862e-05 0.017595781659779416" free_energy=-41.37431015 energy=-41.38688917 pbc="T T T" +Mo 1.62084000 -2.64877000 0.34372000 0.00013100 0.00390900 -0.00682100 +Mo 1.62068000 -2.64838000 10.25732000 0.00000700 0.00357600 0.01916500 +S 1.62083000 -0.80718000 1.87661000 0.00021500 0.00395600 0.00691600 +S 1.62060000 -0.80667000 8.72478000 -0.00001500 0.00360100 -0.00997500 +S 1.63267000 1.29830000 5.30743000 -0.00054500 -0.01908600 -0.00374600 +S 1.62072000 -0.80707000 11.85072000 0.00020800 0.00404500 -0.00553900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.0036690836226687252 -0.000613933562149255 -0.0028074744953861712 -0.000613933562149255 0.0038834669781245635 -0.0009356895990976627 -0.0028074744953861712 -0.0009356895990976627 0.010791007542830824" free_energy=-44.24336949 energy=-44.24492879 pbc="T T T" +Mo 0.05954000 -0.07832000 12.98483000 0.00418700 -0.00958000 0.01064600 +Mo 0.71712000 0.83099000 6.46011000 -0.00962900 0.01288800 -0.01170500 +S 1.65208000 -1.00015000 1.43546000 0.00421100 -0.00963200 0.01084500 +S 1.65617000 -0.99862000 11.43470000 0.00422000 -0.00957800 0.01011100 +S 2.31314000 -0.08902000 4.90775000 -0.00073400 0.00965700 -0.00191900 +S 0.71560000 -1.01093000 8.01205000 -0.00225400 0.00624600 -0.01797800 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07201642347170618 0.0003617079368631866 -0.0009850536947742735 0.0003617079368631866 0.07249618331217633 0.0005465564711353452 -0.0009850536947742735 0.0005465564711353452 0.003990384029450944" free_energy=-41.44749606 energy=-41.45071935 pbc="T T T" +Mo 2.33637000 0.02223000 0.69143000 -0.00870600 0.00532900 0.01054800 +Mo 0.72088000 -0.88699000 4.69099000 -0.00399300 0.00226400 -0.02645300 +S 0.72138000 0.95441000 6.15628000 -0.00520800 0.00311600 0.05403000 +S 2.11477000 0.15407000 9.13706000 0.03411700 -0.02063000 -0.00128500 +S 0.74206000 -0.89898000 12.23362000 -0.00865400 0.00518700 -0.00941300 +S 0.74141000 -0.89870000 2.24062000 -0.00755500 0.00473500 -0.02742700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.0736141312192589 -0.0007096096555399194 0.0014583286072626233 -0.0007096096555399194 0.0742674549455016 0.0005436728939191871 0.0014583286072626233 0.0005436728939191871 -0.001368419668304275" free_energy=-41.3465933 energy=-41.3501219 pbc="T T T" +Mo 1.92704000 -2.10402000 12.70603000 0.01102000 0.00676300 0.00694200 +Mo 1.96528000 1.59701000 3.62465000 0.00400600 0.00389300 -0.03385600 +S 2.22364000 -0.05434000 8.09346000 -0.04020400 -0.02880300 0.01728000 +S 1.92580000 1.57876000 11.15212000 0.01038400 0.00635200 -0.00680400 +S 1.96549000 -2.08698000 5.10508000 0.00378300 0.00489900 0.05569900 +S 1.92640000 1.57893000 1.16201000 0.01101100 0.00689600 -0.03926100 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.003711806752635396 -0.00012585379001431 -0.0004688933730819797 -0.00012585379001431 0.002991436735362454 0.0014485731284988679 -0.0004688933730819797 0.0014485731284988679 0.008672845315307199" free_energy=-44.23398858 energy=-44.23553311 pbc="T T T" +Mo 1.60436000 2.25443000 12.92073000 -0.00129900 -0.00030500 -0.00948200 +Mo 1.80742000 1.93263000 6.48862000 0.00299600 -0.00120100 0.00940900 +S 1.60461000 -1.42977000 11.36958000 -0.00316800 0.00211700 -0.00518800 +S 1.80713000 0.09174000 8.03833000 0.00331500 -0.00127200 0.00763400 +S 1.60418000 0.41342000 1.37170000 -0.00507800 0.00192800 -0.01125000 +S 1.80786000 0.08967000 4.93881000 0.00323400 -0.00126700 0.00887800 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07442874802433268 0.00013511618955712077 6.604140806097076e-05 0.00013511618955712077 0.07457710869625492 0.0003587557030466438 6.604140806097076e-05 0.0003587557030466438 -0.00025424163273372863" free_energy=-41.35797485 energy=-41.3604845 pbc="T T T" +Mo 2.98865000 -0.26566000 12.57124000 0.00503600 0.00004600 -0.05639700 +Mo 1.39575000 -1.19377000 8.54940000 0.00544400 0.00190800 0.03314600 +S 2.99011000 -0.27342000 7.06772000 0.00586400 0.00247200 -0.06328700 +S 1.56818000 0.68114000 4.06131000 -0.02458600 -0.00428400 0.00908600 +S 1.39278000 -1.18653000 1.02438000 0.00735400 0.00054100 0.03193700 +S 1.39348000 -1.18659000 11.01416000 0.00088700 -0.00068300 0.04551400 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.018220812625154494 0.0001865462247543988 0.00019769356005322632 0.0001865462247543988 0.017549669390357393 6.582295524156484e-05 0.00019769356005322632 6.582295524156484e-05 0.012223633615513062" free_energy=-44.98506745 energy=-44.98552225 pbc="T T T" +Mo 0.10411000 -0.14197000 0.25715000 -0.00283700 -0.00194800 0.01301800 +Mo 1.43258000 2.26816000 6.87348000 -0.00937600 0.00990100 -0.01294600 +S 1.43162000 0.42688000 5.32178000 0.00797500 -0.00160900 -0.00874400 +S 1.43275000 0.42630000 8.42434000 -0.00251600 0.00696100 -0.01131900 +S 1.69920000 -1.06261000 1.80882000 0.00108200 -0.00570100 0.00857200 +S 1.69872000 -1.06271000 11.80624000 0.00567200 -0.00760400 0.01142000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.0704238836937097 0.00033975030775832934 0.0008859322883461213 0.00033975030775832934 0.07083773943931963 -0.00048489660248074445 0.0008859322883461213 -0.00048489660248074445 0.003328840235689451" free_energy=-41.44956669 energy=-41.45331707 pbc="T T T" +Mo 0.23321000 -0.10896000 12.65708000 -0.00860000 0.00452300 -0.02842600 +Mo 1.80362000 -1.01791000 8.65404000 0.00109100 0.00398600 0.03820700 +S 0.09584000 -0.02354000 4.21345000 0.02026800 -0.01247900 -0.00080100 +S 1.80285000 0.82448000 7.18848000 0.00505900 -0.00581300 -0.06524700 +S 1.82819000 -1.02983000 11.10737000 -0.00851900 0.00435000 0.03122300 +S 1.82900000 -1.03024000 1.11415000 -0.00930000 0.00543200 0.02504300 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.012842073547251202 3.4172262464210844e-05 -0.0021558671841530844 3.4172262464210844e-05 0.012788552606496752 -0.000872431904106836 -0.0021558671841530844 -0.000872431904106836 0.01669898914555426" free_energy=-41.58749753 energy=-41.58851535 pbc="T T T" +Mo 2.50879000 0.03168000 1.23466000 -0.01534900 -0.00560600 -0.00260600 +Mo 0.86327000 -0.90904000 5.22150000 0.01396500 0.00539100 -0.00044000 +S 0.84320000 0.92460000 8.62931000 0.01409700 0.00513300 0.00452300 +S 0.85882000 0.93091000 6.69026000 0.01525000 0.00581500 -0.00535800 +S 0.91160000 -0.89009000 2.79994000 -0.01208800 -0.00441900 -0.00039300 +S 0.91542000 -0.88852000 12.78557000 -0.01587500 -0.00631400 0.00427400 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.015412476801508949 -0.009612492031190674 -6.471820812628351e-05 -0.009612492031190674 0.006907852640162556 -0.0005997403703969965 -6.471820812628351e-05 -0.0005997403703969965 0.018773423360141945" free_energy=-39.90898262 energy=-39.90658171 pbc="T T T" +Mo 1.67927000 2.43441000 12.93556000 -0.00287500 -0.00267500 -0.00281400 +Mo 1.32821000 -1.05914000 10.69154000 0.00646800 -0.00277400 0.01367500 +S 1.34189000 0.77281000 9.17066000 -0.00000600 0.00048600 0.00145600 +S 1.66655000 0.59856000 1.32132000 0.00125500 -0.00480100 0.00142300 +S 1.64429000 0.54116000 5.27814000 -0.00108300 0.00557900 -0.00842600 +S 0.40830000 -0.17543000 4.03166000 -0.00375800 0.00418400 -0.00531500 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.02837070483359284 -0.00015979511664086318 -2.711935715196276e-05 -0.00015979511664086318 0.028215740645015412 2.251312341706091e-05 -2.711935715196276e-05 2.251312341706091e-05 0.018837841975830185" free_energy=-41.37499806 energy=-41.38764458 pbc="T T T" +Mo 0.14802000 -0.03822000 0.31182000 0.00318300 -0.00046300 0.01744800 +Mo 0.14814000 -0.03799000 3.50024000 0.00251500 -0.00052500 -0.01215100 +S 1.74283000 -0.95912000 11.87826000 0.00393300 -0.00051400 0.00564000 +S 1.74300000 -0.95880000 5.03434000 0.00359700 -0.00056100 -0.01402700 +S 1.74290000 -0.95893000 1.90561000 0.00287900 -0.00090500 0.00848200 +S 1.94789000 0.81350000 8.47342000 -0.01610900 0.00296800 -0.00539200 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.01886107911430585 1.622792372729647e-05 -0.00021510112900531472 1.622792372729647e-05 0.018906280123395496 0.00024325657667217411 -0.00021510112900531472 0.00024325657667217411 0.015764941063356703" free_energy=-45.00926556 energy=-45.00973145 pbc="T T T" +Mo 3.10148000 0.04882000 12.64426000 -0.00285100 0.00445900 -0.01676100 +Mo 1.41348000 1.09142000 5.98010000 0.00378000 -0.00534800 0.01719100 +S 3.00833000 0.17064000 7.53311000 0.00384600 -0.00366300 0.01268000 +S 1.50629000 0.96997000 1.09642000 -0.00379600 0.00336700 -0.01251100 +S 3.00862000 0.17032000 4.42793000 0.00334400 -0.00315900 0.01266700 +S 1.50667000 0.96953000 11.09130000 -0.00432300 0.00434400 -0.01326600 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.0034472791128622115 -9.049564081618136e-05 0.0004295468995524117 -9.049564081618136e-05 0.00395530674816348 0.0011550162297812006 0.0004295468995524117 0.0011550162297812006 0.01047673507532435" free_energy=-44.2439809 energy=-44.24556619 pbc="T T T" +Mo 0.08930000 -0.02806000 12.62151000 0.00100800 -0.01157300 0.00153900 +Mo 1.75178000 -2.01689000 5.97549000 -0.00111800 0.01150000 -0.01598700 +S 1.75159000 1.66633000 4.42347000 -0.00057000 0.00834900 0.00635000 +S 1.75198000 -0.17448000 7.52670000 -0.00137300 0.01490500 0.00612500 +S 1.68393000 -0.95015000 11.07089000 0.00114400 -0.01159700 0.00089800 +S 1.68456000 -0.94829000 1.07198000 0.00090900 -0.01158400 0.00107400 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07247268403031737 3.636927367652175e-05 -6.773285703408512e-05 3.636927367652175e-05 0.07306754978208706 0.0005698622662113933 -6.773285703408512e-05 0.0005698622662113933 0.012458645158629943" free_energy=-41.00774408 energy=-41.01086335 pbc="T T T" +Mo 0.11309000 0.10635000 12.05168000 0.00059000 -0.00370700 -0.00307000 +Mo 1.70830000 1.02605000 8.39828000 0.00043300 -0.00306400 0.00131800 +S 1.70802000 -0.81374000 10.22639000 0.00066100 -0.00582100 0.00305500 +S 1.70803000 -0.81428000 0.45146000 0.00069400 -0.00372600 0.01049400 +S 1.70828000 -0.81552000 6.90035000 0.00044500 -0.00264400 -0.01263200 +S 0.13616000 -0.12037000 3.73837000 -0.00282200 0.01896100 0.00083500 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.018861697023709312 -2.162682912118549e-05 0.00019175164336538545 -2.162682912118549e-05 0.018883311369812243 0.00016257258820188123 0.00019175164336538545 0.00016257258820188123 0.015697058410103597" free_energy=-45.0090071 energy=-45.00947132 pbc="T T T" +Mo 1.56610000 2.69802000 0.49833000 -0.00245400 -0.00266300 0.01329000 +Mo 1.48290000 -1.06508000 7.17910000 0.00256500 0.00262700 -0.01062800 +S 1.56628000 -0.98539000 2.05125000 -0.00263800 -0.00251700 0.01621100 +S 3.07779000 -0.14431000 5.62643000 0.00276500 0.00253700 -0.01660200 +S 1.56601000 -0.98558000 12.04595000 -0.00310700 -0.00260600 0.01575300 +S 3.07802000 -0.14410000 8.73142000 0.00286900 0.00262200 -0.01802400 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.028069077663575408 0.0002140650384904181 0.00015899620347275013 0.0002140650384904181 0.027695685621628562 -4.536952983604541e-05 0.00015899620347275013 -4.536952983604541e-05 0.018450144394966825" free_energy=-41.37398886 energy=-41.38652687 pbc="T T T" +Mo 3.04640000 -0.06812000 12.78803000 -0.00690600 -0.00568700 0.00838800 +Mo 3.04455000 -0.06799000 9.60121000 -0.00215500 -0.00360900 -0.00436600 +S 1.44944000 -0.98875000 8.06714000 -0.00079100 -0.00291700 0.01291500 +S 1.45051000 -0.98887000 11.19494000 -0.00039400 -0.00092500 -0.00588900 +S 1.45172000 -0.98916000 1.22213000 -0.00344200 -0.00019800 -0.01280300 +S 1.22758000 0.68557000 4.64179000 0.01368800 0.01333600 0.00175600 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.018301921036245346 0.00043560740491364435 8.318059212064617e-05 0.00043560740491364435 0.017891310875380866 3.538935674375808e-05 8.318059212064617e-05 3.538935674375808e-05 0.012797808764530436" free_energy=-44.99091524 energy=-44.99137302 pbc="T T T" +Mo 1.61549000 2.66546000 12.17670000 -0.01538900 0.00560800 -0.00370000 +Mo 2.44802000 -0.54353000 5.59615000 0.01238300 -0.00644700 -0.00306600 +S 0.85365000 0.37718000 4.04448000 -0.01378600 -0.00182000 0.00899200 +S 1.61458000 -1.01794000 10.62526000 0.01613500 0.00213600 -0.00759000 +S 0.85386000 0.37711000 7.14748000 -0.01518000 -0.00105000 0.00869100 +S 1.61464000 -1.01779000 0.62789000 0.01583600 0.00157200 -0.00332700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.014328844711600475 -0.0022680395861634584 -0.00047357450492639224 -0.0022680395861634584 0.014767379384294158 -0.0012669202468991614 -0.00047357450492639224 -0.0012669202468991614 0.01814804287025582" free_energy=-41.12432369 energy=-41.12869344 pbc="T T T" +Mo 0.02351000 0.03788000 0.32148000 0.00261600 0.00701600 0.00107200 +Mo 1.77609000 0.95041000 9.61645000 -0.00035300 -0.00082100 0.00060400 +S 0.17025000 0.03485000 8.17011000 -0.00114900 -0.00317400 -0.00361700 +S 0.15885000 0.05071000 6.23329000 -0.00616600 -0.01712800 -0.00052200 +S 1.61862000 -0.88379000 1.84531000 0.00304400 0.00731900 0.00203100 +S 1.59774000 -0.87655000 11.75443000 0.00200800 0.00678700 0.00043200 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.013480093093117242 9.572602546367153e-05 -0.002059872773797 9.572602546367153e-05 0.013382475890388426 -0.00041436754935826364 -0.002059872773797 -0.00041436754935826364 0.015045363717742748" free_energy=-41.57843428 energy=-41.5795392 pbc="T T T" +Mo 2.66313000 0.00644000 0.97114000 -0.01478800 -0.00111300 -0.00299400 +Mo 1.01805000 -0.91991000 4.96240000 0.01696100 -0.00366700 0.00949900 +S 1.06976000 -0.91437000 12.52645000 -0.01579500 -0.00066500 -0.00693500 +S 1.06665000 -0.91431000 2.54019000 -0.01362800 -0.00178500 0.00042900 +S 2.59696000 -0.01008000 8.37191000 0.01136300 0.01166200 0.00349900 +S 2.60944000 -0.00063000 6.43162000 0.01588600 -0.00443200 -0.00349700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.018610676009684538 0.0001460263475091647 -6.38256723212822e-05 0.0001460263475091647 0.018535135024733976 -0.00010482614576920933 -6.38256723212822e-05 -0.00010482614576920933 0.013864120666614587" free_energy=-44.99858706 energy=-44.99904885 pbc="T T T" +Mo 1.60915000 -2.57554000 12.85314000 0.00231100 0.01643500 -0.00297900 +Mo 1.83134000 -0.22758000 6.30024000 -0.00247400 -0.01687700 0.00242700 +S 1.83167000 -2.06909000 4.74834000 -0.00555300 -0.01897900 -0.00063000 +S 1.60934000 -0.73396000 1.30490000 0.00093500 0.01820200 0.00092000 +S 1.83092000 -2.06967000 7.85229000 0.00150200 -0.01325000 -0.00041200 +S 1.60908000 -0.73361000 11.30120000 0.00327800 0.01446900 0.00067500 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.0015372774561959208 0.004069757301004801 -0.0009521671831899945 0.004069757301004801 -0.006931408095603639 0.0004852773345374233 -0.0009521671831899945 0.0004852773345374233 0.017488870849962163" free_energy=-40.46090133 energy=-40.4601719 pbc="T T T" +Mo 3.11065000 -0.00570000 12.54870000 0.00001800 0.00255900 0.00760700 +Mo 2.30194000 1.37031000 1.52144000 -0.00294000 -0.00107800 -0.00871600 +S 1.70768000 1.75060000 6.13579000 0.00457400 -0.00133400 0.00767300 +S 0.75756000 0.48302000 3.05019000 0.00301000 0.00146800 -0.00738800 +S 1.57129000 -0.89475000 11.01498000 -0.00857700 -0.00166300 -0.00610700 +S 0.90291000 0.37336000 7.42077000 0.00391500 0.00004900 0.00693100 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.0402839669248031 0.005431142788524206 -0.0004618342262606058 0.005431142788524206 0.03417160086424349 -0.001525593351112267 -0.0004618342262606058 -0.001525593351112267 -0.004534718523337474" free_energy=-41.13186595 energy=-41.13461717 pbc="T T T" +Mo 3.06599000 -0.02402000 0.09079000 -0.01620500 -0.00764600 0.00037400 +Mo 2.25881000 1.34980000 2.14350000 0.00138900 0.00248700 0.00992400 +S 1.35614000 1.55107000 8.65452000 -0.00755200 0.00590800 0.06184700 +S 1.52603000 -0.91179000 11.66732000 -0.01903100 -0.00727600 -0.01731400 +S 1.34737000 1.54947000 6.72650000 0.03043400 0.00492400 -0.08063100 +S 0.71348000 0.45674000 3.66737000 0.01096500 0.00160300 0.02580100 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07501667321795438 -0.0001332437368193558 -0.00015917096572827486 -0.0001332437368193558 0.0752069643481843 -0.00027671730709603426 -0.00015917096572827486 -0.00027671730709603426 0.0007893574176413299" free_energy=-41.35251326 energy=-41.35610756 pbc="T T T" +Mo 0.34361000 -0.27205000 0.45179000 0.00618700 0.00008100 -0.01898300 +Mo 1.92983000 -1.19934000 4.47462000 0.00373900 0.00108500 0.01436400 +S 2.08259000 0.67171000 9.07728000 -0.01972700 -0.00314000 -0.00243000 +S 1.93778000 -1.19277000 12.06739000 0.00085500 -0.00034400 0.04704500 +S 0.33426000 -0.27868000 6.02924000 0.00487700 0.00121100 -0.02049700 +S 0.33434000 -0.27851000 2.91944000 0.00406800 0.00110700 -0.01949900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.0016084868338131226 0.004103336620102053 -0.0009264147165366002 0.004103336620102053 -0.007648507562094618 -0.0006916341092573756 -0.0009264147165366002 -0.0006916341092573756 0.016907505482431764" free_energy=-40.45774942 energy=-40.45713073 pbc="T T T" +Mo 1.59311000 -2.75757000 0.40979000 -0.00129000 -0.00560200 -0.01464500 +Mo 2.38796000 1.38183000 2.47878000 -0.00461800 0.00225400 0.01351600 +S 1.64638000 -0.88373000 11.97644000 0.01715600 0.00192600 0.00124200 +S 0.84610000 0.49352000 4.00996000 -0.01729400 -0.00264900 0.00039700 +S 1.40801000 1.80100000 7.24726000 0.00398700 0.00154100 -0.01119700 +S 0.60836000 0.42045000 8.52952000 0.00205800 0.00252900 0.01068700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.06571779829581197 0.00011216616050124803 0.01024734713192989 0.00011216616050124803 0.06581583367965221 0.005620116960328572 0.01024734713192989 0.005620116960328572 -0.007425585822154571" free_energy=-41.33480299 energy=-41.3386736 pbc="T T T" +Mo 2.68387000 -0.38757000 0.32596000 -0.01140600 -0.00431000 0.00806100 +Mo 0.94634000 -1.38744000 9.44654000 0.01088900 0.00964100 -0.00073100 +S 1.73173000 0.84309000 4.91011000 0.01576100 -0.00613000 0.00877400 +S 0.93952000 0.45062000 7.99103000 0.00804400 0.00907200 -0.00049500 +S 1.09284000 -1.30620000 1.87541000 -0.00940100 -0.00278000 -0.00508600 +S 1.08541000 -1.31046000 11.87986000 -0.01388600 -0.00549300 -0.01052300 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.01849474621918038 0.0005853349673344578 0.00025962181360024 0.0005853349673344578 0.017823022524034574 0.000264434017136296 0.00025962181360024 0.000264434017136296 0.01358262860503725" free_energy=-44.99528041 energy=-44.99573204 pbc="T T T" +Mo 0.05612000 0.02359000 12.33109000 0.00253700 0.00314300 -0.01536700 +Mo 2.25748000 1.29302000 5.65582000 -0.00586200 0.00032100 0.01484000 +S 0.66261000 0.37217000 4.10466000 -0.00238000 -0.00078400 0.01719100 +S 1.65123000 -0.89736000 10.77909000 0.00449600 0.00428800 -0.01726800 +S 1.65192000 -0.89650000 0.78235000 0.00365800 -0.00136700 -0.01685300 +S 0.66280000 0.37273000 7.20780000 -0.00244900 -0.00560100 0.01745700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07079289419625016 0.00014082092889817805 0.0002771479712257202 0.00014082092889817805 0.07068771852596989 0.0001771215459743151 0.0002771479712257202 0.0001771215459743151 0.0019510520621872252" free_energy=-41.44585972 energy=-41.44848011 pbc="T T T" +Mo 2.45780000 0.39867000 12.31570000 -0.00383000 -0.00158300 -0.00520000 +Mo 0.85902000 -0.53254000 8.31301000 -0.00752100 0.00836300 -0.01483200 +S 0.86308000 -0.52194000 0.77297000 -0.00442200 -0.00184600 -0.00679600 +S 2.29536000 0.46806000 3.86897000 0.02628500 -0.01175300 -0.00165200 +S 0.86292000 -0.52231000 10.76615000 -0.00350400 -0.00162500 -0.01828300 +S 0.86043000 1.30759000 6.84699000 -0.00700800 0.00844400 0.04676300 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.017870351887736148 0.0003148466863460551 0.0001526236226552233 0.0003148466863460551 0.01800073701337585 0.0002856364236369214 0.0001526236226552233 0.0002856364236369214 0.012606899724897048" free_energy=-44.98596634 energy=-44.98642403 pbc="T T T" +Mo 1.56375000 2.70849000 0.20150000 -0.00449800 0.00373700 -0.00048400 +Mo 2.79291000 -0.00647000 6.74891000 -0.00196500 -0.00716300 0.00016500 +S 1.19820000 0.91528000 8.30058000 0.00159500 -0.01195900 -0.00586700 +S 1.19696000 0.91317000 5.19732000 0.01386000 0.00784100 0.00698500 +S 1.56384000 -0.97503000 11.75014000 -0.00430000 0.00364200 -0.00015300 +S 1.56379000 -0.97501000 1.75288000 -0.00469200 0.00390300 -0.00064600 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07322211451408042 0.00013676394796635397 0.00023299553566922203 0.00013676394796635397 0.0736123461476489 -0.0003614770010255289 0.00023299553566922203 -0.0003614770010255289 0.013540841701439462" free_energy=-41.00817717 energy=-41.01149361 pbc="T T T" +Mo 1.64686000 2.66239000 0.00409000 0.00232500 -0.00297400 0.01284100 +Mo 1.64629000 -1.02048000 9.44867000 0.00264100 -0.00298000 -0.01311100 +S 1.64674000 0.82081000 1.50432000 0.00226200 -0.00286200 -0.01454000 +S 1.64608000 0.82146000 7.94692000 0.00259600 -0.00282000 0.01750700 +S 1.73669000 -1.17045000 4.67217000 -0.01191500 0.01421400 -0.00505800 +S 1.64609000 0.82156000 11.27383000 0.00209100 -0.00257600 0.00236000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.0027303107180628758 0.004400806945041648 0.0006197506486545782 0.004400806945041648 -0.00695300995868832 0.0007372470579493305 0.0006197506486545782 0.0007372470579493305 0.015954395831363766" free_energy=-40.45090988 energy=-40.4502332 pbc="T T T" +Mo 3.11150000 0.08805000 13.07108000 -0.00652800 0.00528400 -0.00505800 +Mo 2.32162000 1.47479000 2.04029000 -0.00591000 0.00554000 -0.00239300 +S 2.21541000 0.09089000 8.04254000 0.01294600 -0.01045300 0.01017500 +S 1.46065000 0.97794000 11.53828000 -0.00523900 0.00602700 -0.00434200 +S 0.61994000 0.09444000 6.75938000 0.01279600 -0.01072500 0.00816000 +S 2.26731000 -0.39542000 3.57052000 -0.00806500 0.00432700 -0.00654100 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.002249489821041334 0.00507114502516151 -3.6918526479599474e-05 0.00507114502516151 -0.009773491759092832 -7.947937720899742e-05 -3.6918526479599474e-05 -7.947937720899742e-05 0.013890597148326581" free_energy=-40.44238006 energy=-40.44178191 pbc="T T T" +Mo 2.88810000 0.03298000 0.58276000 0.00007500 -0.00315400 0.01232500 +Mo 2.08957000 1.41314000 2.65103000 0.00319800 0.00086100 -0.00657000 +S 1.26845000 -1.83011000 7.54507000 -0.00783500 0.00146400 0.00154700 +S 0.47095000 -0.44882000 8.82169000 -0.00922000 0.00020200 -0.00750700 +S 2.03555000 -0.46043000 4.18144000 0.00626300 0.00163100 0.01076100 +S 1.23928000 0.92243000 12.15287000 0.00751900 -0.00100300 -0.01055600 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.0020490375139544667 0.0037506039733618862 -0.0007009214748366899 0.0037506039733618862 -0.00810854423372697 -0.000625005999338572 -0.0007009214748366899 -0.000625005999338572 0.016601921195628522" free_energy=-40.45816527 energy=-40.45755244 pbc="T T T" +Mo 1.58653000 2.69761000 0.00845000 0.00172900 -0.01170400 -0.01465800 +Mo 2.38740000 1.31701000 2.07801000 0.00071000 -0.00185800 0.01215600 +S 0.84610000 0.42698000 3.61177000 -0.00163700 -0.00033400 0.00027800 +S 1.64009000 -0.95292000 11.57832000 0.01131900 -0.00836700 0.01315100 +S 2.22377000 -1.29886000 7.18125000 -0.00123300 0.00762200 -0.00705900 +S 3.02848000 0.07788000 8.46131000 -0.01088800 0.01464100 -0.00386700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.01878349715587112 2.756874580902635e-05 -7.895509044242322e-06 2.756874580902635e-05 0.018060281010436774 -1.0086278747427346e-05 -7.895509044242322e-06 -1.0086278747427346e-05 0.014035986861904909" free_energy=-44.99926693 energy=-44.99972612 pbc="T T T" +Mo 1.63251000 2.23733000 13.01874000 -0.00022600 -0.01487000 0.00227500 +Mo 1.62177000 -1.86605000 6.46922000 0.00021800 0.01484000 -0.00142900 +S 1.62174000 1.81759000 8.02105000 0.00029800 0.01497900 0.00055000 +S 1.63250000 0.39497000 11.46683000 -0.00016500 -0.01489100 -0.00064600 +S 1.63245000 0.39494000 1.47085000 -0.00030400 -0.01474100 -0.00148100 +S 1.62175000 1.81765000 4.91736000 0.00018000 0.01468300 0.00073200 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.06288470240546404 -8.987773141271892e-06 4.898960512905769e-05 -8.987773141271892e-06 0.06400114610884729 0.0005377809093043533 4.898960512905769e-05 0.0005377809093043533 0.0064715836352815664" free_energy=-40.89519412 energy=-40.8922497 pbc="T T T" +Mo 0.32562000 0.15568000 0.37440000 0.00058000 0.00388100 -0.00434200 +Mo 1.92142000 -0.75538000 4.35245000 -0.00084200 0.00410400 0.00272600 +S 1.92082000 -0.76709000 1.97088000 -0.00044500 0.00279400 -0.00054200 +S 1.92048000 1.07574000 11.91315000 0.00085700 0.00411500 0.00042300 +S 0.32450000 0.38747000 8.80156000 0.00072700 -0.01927000 0.00095600 +S 1.92141000 1.08527000 5.81781000 -0.00087700 0.00437600 0.00077900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07308608706419092 1.1459410755121663e-05 0.00020472774083809677 1.1459410755121663e-05 0.0744200473606112 0.0016530449674628032 0.00020472774083809677 0.0016530449674628032 -0.002808910042485124" free_energy=-41.35292352 energy=-41.35617109 pbc="T T T" +Mo 1.61885000 2.17353000 12.72910000 0.00233200 -0.00815100 0.00706900 +Mo 1.61404000 -1.57557000 8.71525000 -0.00072400 0.01206000 0.02340100 +S 1.61858000 -1.50923000 11.17394000 0.00134900 -0.01606000 0.04225000 +S 1.61882000 -1.50787000 1.18231000 0.00016800 -0.01906200 0.02625100 +S 1.61226000 2.10446000 7.23465000 0.01310500 0.02534600 -0.06803400 +S 1.74581000 0.26156000 4.25755000 -0.01623000 0.00586700 -0.03093600 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.004504815453115368 0.000390450086387879 0.0015855992198485088 0.000390450086387879 0.004075218621489948 0.00038606854698150896 0.0015855992198485088 0.00038606854698150896 0.013531616750951408" free_energy=-44.25986111 energy=-44.26153358 pbc="T T T" +Mo 2.97437000 -0.12227000 0.85271000 -0.00817800 -0.00848200 0.00510700 +Mo 2.44154000 1.22936000 7.40277000 0.00847400 0.00938100 0.00104700 +S 1.38078000 -1.04298000 2.40435000 -0.00846300 -0.01004100 0.00448100 +S 2.44213000 -0.61157000 8.95603000 0.00853100 0.00092500 -0.01482000 +S 0.84617000 0.30796000 5.84979000 0.00750200 0.01684300 -0.00145600 +S 1.37842000 -1.04328000 12.40107000 -0.00786700 -0.00862700 0.00564200 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.01770803520140843 -7.858059989487023e-06 4.1193960230829507e-07 -7.858059989487023e-06 0.01849346046830045 -1.291368238145246e-05 4.1193960230829507e-07 -1.291368238145246e-05 0.01283916500399854" free_energy=-44.9888165 energy=-44.98927448 pbc="T T T" +Mo 1.62816000 -2.70081000 1.02304000 0.00061200 -0.00411400 0.00119700 +Mo 1.62826000 -1.96109000 7.56059000 0.00022200 0.00396100 -0.01335300 +S 1.62818000 -0.85917000 12.57149000 0.00002200 -0.00362100 0.00032800 +S 1.62830000 1.72248000 6.00853000 -0.00055100 0.00408200 0.01393800 +S 1.62820000 -0.85917000 2.57463000 0.00002900 -0.00407100 -0.00803100 +S 1.62829000 1.72248000 9.11172000 -0.00033400 0.00376200 0.00592000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.027687677765420058 -0.00013585892914310088 -6.4050366649814e-05 -0.00013585892914310088 0.027758356614761562 -1.8974187742685105e-05 -6.4050366649814e-05 -1.8974187742685105e-05 0.018691322549100078" free_energy=-39.37644181 energy=-39.36698833 pbc="T T T" +Mo 1.53611000 2.42440000 0.30948000 0.00001900 -0.00064500 0.00372700 +Mo 1.53465000 2.42375000 3.58857000 -0.00052400 -0.00029600 0.00230300 +S 1.51006000 0.57315000 7.95704000 0.00066800 0.00057200 -0.00922600 +S 1.52097000 2.41854000 5.73827000 0.00009500 0.00142400 -0.00383900 +S 1.53623000 -1.25907000 11.86631000 -0.00018600 -0.00055700 0.01049400 +S 1.53580000 -1.25932000 1.93279000 -0.00007200 -0.00049800 -0.00346000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07061039871091845 6.660314388230024e-05 3.515842090610039e-05 6.660314388230024e-05 0.07070521971755887 -0.00020522082005904152 3.515842090610039e-05 -0.00020522082005904152 0.0033533131929720395" free_energy=-41.44794145 energy=-41.45138905 pbc="T T T" +Mo 0.33258000 0.08242000 12.69950000 0.00396000 -0.00030100 -0.01051800 +Mo 1.92751000 1.00178000 3.60033000 0.00846500 -0.00089300 0.00662400 +S 1.92555000 -0.84011000 5.06741000 0.01041300 -0.00002500 0.02115600 +S 1.92734000 1.00310000 11.14145000 0.00488600 0.00153800 -0.00352900 +S 1.92742000 1.00333000 1.14791000 0.00232400 -0.00090400 -0.01443000 +S 0.51099000 0.08385000 8.04560000 -0.03004700 0.00058500 0.00069600 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.006837130100257171 -0.00014503394755814927 0.000593935766909925 -0.00014503394755814927 0.006256757132677792 -0.00112307218607493 0.000593935766909925 -0.00112307218607493 0.017980913980392043" free_energy=-41.27010481 energy=-41.27365774 pbc="T T T" +Mo 1.65900000 2.63097000 0.46657000 0.00215200 -0.00590400 0.00509100 +Mo 1.68199000 -1.09904000 4.47463000 -0.00553800 0.01209200 -0.00074300 +S 1.65816000 -1.05053000 2.01216000 0.00443600 -0.01200400 -0.00039700 +S 1.68388000 0.73897000 5.97932000 -0.00669100 0.01457700 0.00373300 +S 1.65564000 -1.04799000 10.11586000 0.00376700 -0.00554600 0.00327000 +S 1.65811000 -1.05145000 12.01238000 0.00187400 -0.00321600 -0.01095400 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.002051209559130274 -0.003749842509248529 0.0008042434169065613 -0.003749842509248529 -0.008069041722469254 -0.00018011122884561317 0.0008042434169065613 -0.00018011122884561317 0.016675658384441707" free_energy=-40.45823639 energy=-40.45762184 pbc="T T T" +Mo 1.58056000 2.70863000 0.01352000 0.00163800 -0.00738700 -0.01096200 +Mo 0.78088000 1.33097000 2.08339000 -0.00481400 -0.00545700 0.00805900 +S 0.96069000 -1.29220000 7.18616000 0.00054200 0.00751500 -0.00459900 +S 1.52675000 -0.94270000 11.58355000 -0.00758700 -0.00127000 0.01059400 +S 0.15573000 0.08446000 8.46636000 0.01104400 0.01490000 -0.00458600 +S 2.32242000 0.44182000 3.61702000 -0.00082300 -0.00830100 0.00149500 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07437356060064162 -0.0003939328484801219 -0.0005900160991788703 -0.0003939328484801219 0.07502095489321474 -0.0008521532409568413 -0.0005900160991788703 -0.0008521532409568413 -0.0006688588424570276" free_energy=-41.35766997 energy=-41.3597404 pbc="T T T" +Mo 2.56664000 -0.44466000 1.10475000 -0.00788000 -0.00716700 -0.00744200 +Mo 0.95162000 -1.39381000 5.12420000 -0.00168600 0.00477400 -0.00384400 +S 0.76301000 0.38031000 9.60507000 0.02701800 0.01140500 -0.00599200 +S 2.54643000 -0.47383000 6.60710000 -0.00110800 0.00541200 0.02901600 +S 0.97287000 -1.36447000 12.64907000 -0.00938900 -0.00856500 0.00275900 +S 0.97193000 -1.36547000 2.65982000 -0.00695500 -0.00585800 -0.01449700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.004119495887228965 0.0005263963966587422 -0.002005103531217374 0.0005263963966587422 0.0039013988338432257 0.000312818195880143 -0.002005103531217374 0.000312818195880143 0.01247594662192689" free_energy=-44.25423433 energy=-44.25579764 pbc="T T T" +Mo 2.91149000 -0.22737000 12.85918000 -0.00051200 -0.00967100 -0.00945800 +Mo 2.26097000 0.98169000 6.37022000 0.00607300 0.01003600 -0.00040700 +S 2.26181000 -0.86048000 4.81784000 0.00384100 0.01042000 -0.00410400 +S 1.31530000 -1.14826000 1.31030000 -0.00352100 -0.00715700 0.00236200 +S 1.31884000 -1.14832000 11.30760000 -0.00974100 -0.01170500 0.00782600 +S 0.66546000 0.06168000 7.92249000 0.00386000 0.00807700 0.00378000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.024687871166319795 3.216249652567643e-05 -7.708263770465823e-06 3.216249652567643e-05 0.02567406081575498 -5.1960563472978126e-05 -7.708263770465823e-06 -5.1960563472978126e-05 0.020944307615251904" free_energy=-41.36330723 energy=-41.37263187 pbc="T T T" +Mo 3.12562000 0.00896000 0.14446000 0.00070000 0.00504400 0.00186900 +Mo 3.12560000 0.00897000 3.33082000 0.00085600 0.00065400 -0.00549000 +S 1.53065000 -0.91233000 4.86331000 0.00021800 0.00417200 0.00575000 +S 1.53955000 1.78811000 8.29435000 -0.00167000 -0.01241500 -0.00127400 +S 1.53068000 -0.91193000 11.71136000 -0.00031900 -0.00073600 0.00696400 +S 1.53059000 -0.91214000 1.73791000 0.00021600 0.00328100 -0.00781900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.001992171124308544 0.003753319029831646 0.0008681689533738576 0.003753319029831646 -0.008023740849233593 0.00026198734555894977 0.0008681689533738576 0.00026198734555894977 0.01644244439595308" free_energy=-40.45778623 energy=-40.45720367 pbc="T T T" +Mo 0.11761000 0.02282000 12.81339000 0.00293400 -0.00731900 -0.00641600 +Mo 0.91360000 -1.36133000 1.78310000 -0.00036700 -0.00808400 0.00750800 +S 1.54656000 0.13758000 7.74222000 -0.00621800 0.00891900 -0.00065000 +S 0.96756000 0.51247000 3.31303000 0.00553400 -0.00198100 -0.00319300 +S 0.75394000 -1.24771000 6.46187000 -0.00293500 0.01617800 -0.00152400 +S 1.76598000 -0.86662000 11.27992000 0.00105200 -0.00771300 0.00427500 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.0750902980596033 2.959099476581253e-05 0.0002374020411120956 2.959099476581253e-05 0.07434515549260973 0.0005571420706128432 0.0002374020411120956 0.0005571420706128432 0.00036466017067972935" free_energy=-41.35458466 energy=-41.35780049 pbc="T T T" +Mo 0.18603000 0.00609000 0.48846000 -0.00072400 0.00713500 0.00414700 +Mo 1.78490000 -0.89764000 4.50891000 -0.00219000 0.00538600 -0.02080800 +S 1.73734000 1.14336000 8.98658000 0.00631800 -0.02958900 0.00225000 +S 1.78117000 -0.91522000 2.04392000 -0.00081900 0.00689500 -0.02430500 +S 0.19038000 0.02294000 5.99121000 -0.00173700 0.00243100 0.04609300 +S 1.78105000 -0.91570000 12.03404000 -0.00084700 0.00774200 -0.00737700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07447469801451742 -0.0002703197602420039 0.00041396185126508123 -0.0002703197602420039 0.07477620659586147 8.32492487210309e-05 0.00041396185126508123 8.32492487210309e-05 -0.0011576251805958196" free_energy=-41.3499488 energy=-41.35366264 pbc="T T T" +Mo 1.55331000 2.65441000 12.82638000 -0.00188900 -0.00408900 -0.00367600 +Mo 1.55031000 -1.03499000 8.80800000 -0.01517700 -0.00865800 0.01592000 +S 1.55365000 -1.02858000 11.27051000 -0.00161700 -0.00408300 0.03770700 +S 1.35510000 0.63571000 4.32651000 0.02892800 0.02503600 0.00014800 +S 1.55383000 -1.02854000 1.28047000 -0.00364700 -0.00536700 -0.00344800 +S 1.55116000 2.64933000 7.32708000 -0.00659900 -0.00283900 -0.04665000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07270799516587229 -0.0001287373672304681 0.00022890734719176854 -0.0001287373672304681 0.07310209653509882 0.0003759136116336969 0.00022890734719176854 0.0003759136116336969 0.012818305880499838" free_energy=-41.00822491 energy=-41.01140078 pbc="T T T" +Mo 1.64769000 -2.66296000 0.00346000 0.00235100 0.00315400 0.00850000 +Mo 1.64711000 1.01986000 9.45005000 0.00245900 0.00326400 -0.00073000 +S 1.64692000 -0.82205000 7.95014000 0.00240300 0.00254300 -0.00994900 +S 1.64686000 -0.82224000 11.27559000 0.00235600 0.00299400 -0.00284700 +S 1.73256000 1.17345000 4.66862000 -0.01130000 -0.01444500 -0.00268300 +S 1.64761000 -0.82135000 1.50214000 0.00173000 0.00248900 0.00770900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.040091322745632714 -0.005512631931671737 0.00047216392386394265 -0.005512631931671737 0.033883174486027304 -0.0004623772375545576 0.00047216392386394265 -0.0004623772375545576 -0.00196663086896543" free_energy=-41.13602354 energy=-41.13878699 pbc="T T T" +Mo 0.22024000 -0.22656000 13.04508000 0.01206200 -0.00463800 -0.01000500 +Mo 1.02668000 1.15047000 2.00046000 -0.00904500 0.00361500 -0.00599000 +S 1.76014000 -1.11566000 11.51945000 0.01376900 -0.00837500 -0.00528100 +S 2.57112000 0.25905000 3.52485000 -0.01216600 0.00701900 -0.00747900 +S 0.98093000 0.22332000 8.46100000 0.00524500 0.00588600 0.04967400 +S 0.98269000 0.22399000 6.53321000 -0.00986500 -0.00350800 -0.02092000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.01759024544118476 -4.025773386194702e-06 -4.5463152472933654e-05 -4.025773386194702e-06 0.01888479060747508 8.445385998232637e-05 -4.5463152472933654e-05 8.445385998232637e-05 0.01370942486292957" free_energy=-44.99649339 energy=-44.99695075 pbc="T T T" +Mo 0.18238000 -0.02191000 12.51669000 0.00723500 -0.00281400 -0.00250500 +Mo 1.83303000 -0.00532000 5.94676000 -0.00420500 -0.00070900 0.01211300 +S 1.83268000 1.83559000 4.39542000 -0.00037600 0.00352800 -0.00172200 +S 1.83315000 1.83621000 7.49889000 -0.00447300 -0.00212900 -0.00277800 +S 1.77718000 -0.94338000 0.96823000 0.00576000 0.00072200 -0.00274800 +S 1.77815000 -0.94341000 10.96503000 -0.00394000 0.00140200 -0.00236000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.002054898291023671 0.005173206182387953 -3.9284058438309224e-05 0.005173206182387953 -0.009365284579241816 -6.12916196161736e-05 -3.9284058438309224e-05 -6.12916196161736e-05 0.013182092239901945" free_energy=-40.43792626 energy=-40.43736639 pbc="T T T" +Mo 1.69527000 -2.51198000 13.01631000 0.00219700 0.00905100 0.00432800 +Mo 0.89793000 -1.13076000 1.98528000 -0.00360000 0.00598800 -0.00036500 +S 0.95182000 0.74289000 3.51612000 0.00343900 0.01009900 -0.01090500 +S 1.77177000 2.41408000 6.86796000 -0.00039000 -0.01533000 -0.00260300 +S 1.74953000 -0.63798000 11.48573000 -0.00093700 0.00696200 0.00850200 +S 2.56944000 1.03301000 8.14456000 -0.00070900 -0.01677000 0.00104300 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07335289909630419 -3.315489647669187e-05 -8.837976922250694e-05 -3.315489647669187e-05 0.07276932423454323 0.0011563331882067619 -8.837976922250694e-05 0.0011563331882067619 0.013517741876164571" free_energy=-41.00946046 energy=-41.01264445 pbc="T T T" +Mo 1.62599000 2.57712000 0.23730000 0.00336700 -0.00029200 -0.00508500 +Mo 1.62583000 0.74348000 3.89234000 0.00077600 -0.00239200 0.00159800 +S 1.62579000 -1.09646000 5.39297000 0.00043100 -0.01721700 -0.00580300 +S 1.62615000 -1.10107000 2.06412000 -0.00009300 -0.00468900 0.00934300 +S 1.64502000 0.66682000 8.66641000 -0.00200700 0.00796800 0.00927000 +S 1.62625000 -1.10836000 11.83797000 -0.00247400 0.01662100 -0.00932300 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07103169433540645 -1.9735651856042865e-05 3.8154345286524356e-05 -1.9735651856042865e-05 0.0707329070520413 -0.0005126026614905402 3.8154345286524356e-05 -0.0005126026614905402 0.0024555095542684877" free_energy=-41.44577047 energy=-41.44820303 pbc="T T T" +Mo 1.63774000 2.41019000 0.45016000 0.00075600 0.00085000 -0.02668100 +Mo 1.63905000 -1.28598000 4.45066000 -0.00044200 0.01352500 0.03801500 +S 1.63906000 0.55285000 5.91690000 -0.00034100 0.01142900 -0.06849700 +S 1.63773000 -1.27367000 1.99921000 0.00078500 -0.00016200 0.02802200 +S 1.64494000 2.57481000 8.88502000 -0.00134100 -0.02634500 0.01001200 +S 1.63777000 -1.27314000 11.99197000 0.00058300 0.00070300 0.01912900 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.0007561213815460015 0.003967190581539161 0.00022763407933008828 0.003967190581539161 -0.005476337556104727 -0.0006133031697275408 0.00022763407933008828 -0.0006133031697275408 0.019361286138672384" free_energy=-40.47083212 energy=-40.47003272 pbc="T T T" +Mo 0.56289000 0.15818000 0.81727000 0.00858400 0.00599100 -0.01424300 +Mo 1.36165000 -1.21799000 11.84194000 0.00723600 -0.00632600 0.00108100 +S 1.41708000 0.65692000 10.30925000 0.00788800 -0.01058900 0.00455800 +S 2.21388000 -0.73203000 2.34838000 0.00306200 0.00952300 0.00064000 +S 2.37113000 -0.75136000 6.92766000 -0.00948500 0.00295600 0.00385100 +S 1.57482000 0.63070000 5.63878000 -0.01728500 -0.00155500 0.00411300 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07356549738015002 -0.0002828152615120222 0.0006717611442005633 -0.0002828152615120222 0.07333170917282181 -0.0011568512334642102 0.0006717611442005633 -0.0011568512334642102 -0.0026618912950249437" free_energy=-41.35350307 energy=-41.35484679 pbc="T T T" +Mo 2.73963000 -0.43211000 0.04550000 0.00457700 0.00874500 0.02246100 +Mo 1.16208000 0.48029000 4.06290000 -0.00279100 -0.00471800 -0.03057600 +S 1.24166000 -1.03719000 8.53677000 -0.01159000 -0.04448400 0.00072500 +S 1.14405000 0.48839000 11.59147000 0.00392900 0.00411700 -0.02986200 +S 2.75741000 -0.44407000 5.54289000 0.00126600 0.02661500 0.06263200 +S 1.14454000 0.48752000 1.60111000 0.00460900 0.00972600 -0.02538100 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.03418219270523012 0.0013056176034796376 -0.0002017692655124281 0.0013056176034796376 0.035741234303747996 0.00019435435267087876 -0.0002017692655124281 0.00019435435267087876 0.019054721934936375" free_energy=-40.30515295 energy=-40.30878522 pbc="T T T" +Mo 0.12444000 0.20292000 0.00284000 -0.00862700 0.00626600 -0.00522700 +Mo 1.44400000 -0.56132000 10.79498000 -0.00391300 0.00492600 0.00540400 +S 1.46208000 -2.41349000 9.26667000 -0.00643400 0.00631200 -0.00376800 +S 1.69982000 -0.70640000 1.53014000 -0.00579900 0.00446700 0.00313600 +S 2.47288000 0.71526000 4.74045000 0.01183500 -0.01056200 0.00044400 +S 1.66927000 -0.66248000 6.03198000 0.01293800 -0.01140900 0.00001000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.026265986816726365 9.287989730226876e-05 5.430112939518434e-07 9.287989730226876e-05 0.02586918287404834 3.705583968036891e-05 5.430112939518434e-07 3.705583968036891e-05 0.020319913283807667" free_energy=-41.3749864 energy=-41.38542683 pbc="T T T" +Mo 3.10755000 -0.07093000 0.28749000 -0.00331700 -0.00203200 -0.01476900 +Mo 3.10745000 -0.07068000 3.47362000 -0.00275500 -0.00198700 0.01867000 +S 1.51249000 -0.99141000 5.00723000 -0.00252100 -0.00309200 0.00301500 +S 1.51264000 -0.99153000 1.88027000 -0.00243900 -0.00229400 0.00083100 +S 1.51264000 -0.99175000 11.85363000 -0.00303700 -0.00233900 -0.00045600 +S 1.30943000 0.69900000 8.44776000 0.01406900 0.01174300 -0.00729200 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.018513152429592613 -7.91423357161997e-06 -2.9466164583294864e-05 -7.91423357161997e-06 0.01871805493268623 1.4380437026035026e-05 -2.9466164583294864e-05 1.4380437026035026e-05 0.015296640633641681" free_energy=-45.00730591 energy=-45.00776827 pbc="T T T" +Mo 3.16808000 -0.01360000 12.36815000 -0.00069000 -0.00258600 -0.00338900 +Mo 1.55874000 0.80070000 5.75257000 0.00074500 0.00288000 0.00916300 +S 1.57309000 0.90688000 10.81567000 -0.00106700 0.00146000 -0.01034300 +S 1.55880000 -1.04077000 4.20034000 0.00054000 0.00253900 0.00782700 +S 1.57302000 0.90766000 0.82046000 -0.00043400 -0.00742300 -0.01098500 +S 1.55872000 -1.04101000 7.30532000 0.00090600 0.00312900 0.00772700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.024739719382628506 0.00102576705880241 0.00046642173546813 0.00102576705880241 0.019156015386540336 -0.0015332329582823485 0.00046642173546813 -0.0015332329582823485 0.022515101975453818" free_energy=-39.78314262 energy=-39.78331926 pbc="T T T" +Mo 2.43552000 -0.30672000 0.26093000 -0.00804900 0.01412800 -0.00233700 +Mo 0.85277000 -1.18817000 9.35323000 0.00276200 0.00057800 0.01485000 +S 3.05063000 -0.19103000 5.72619000 0.00300700 -0.01693100 0.00135600 +S 2.12435000 1.28188000 7.04126000 0.00028500 -0.01465700 -0.00658700 +S 2.45507000 -0.26608000 10.86141000 0.00622600 0.00054300 0.00203400 +S 0.84008000 -1.23013000 1.76702000 -0.00423200 0.01633900 -0.00931600 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07475470459692281 0.00023400041863848924 -0.0002477317387154324 0.00023400041863848924 0.07418782577207358 -0.00028971212909612324 -0.0002477317387154324 -0.00028971212909612324 0.010296661295533494" free_energy=-41.00536473 energy=-41.0114341 pbc="T T T" +Mo 1.55139000 2.50369000 0.47741000 0.00106500 0.00010200 -0.00750400 +Mo 1.55168000 0.66218000 9.92648000 0.00352000 0.00512900 0.01296700 +S 1.55172000 -1.17957000 8.42574000 0.00099000 0.00228500 0.00602500 +S 1.55117000 -1.18056000 11.75358000 0.00229900 0.00353700 -0.00254600 +S 0.07942000 -0.11210000 5.24534000 -0.01060900 -0.01624800 -0.00246900 +S 1.55125000 -1.18012000 1.97893000 0.00273500 0.00519600 -0.00647500 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.012063201864941357 0.0007339390581126123 -0.001076885018543394 0.0007339390581126123 0.012803607126508383 0.0004493824155544687 -0.001076885018543394 0.0004493824155544687 0.019092008710454404" free_energy=-40.93866152 energy=-40.9358169 pbc="T T T" +Mo 2.70000000 0.72643000 0.40546000 -0.00121400 0.00633400 0.00118400 +Mo 1.02490000 1.70411000 4.40641000 0.00732400 -0.00750200 -0.00126400 +S 1.01910000 -0.13346000 5.91436000 0.01446300 -0.01147300 0.00380400 +S 1.14715000 -0.20889000 10.00340000 -0.01007200 -0.00459400 0.01595700 +S 1.11292000 -0.19743000 11.93799000 -0.00319700 0.00354600 -0.01115000 +S 1.11410000 1.64065000 1.98141000 -0.00730500 0.01368900 -0.00853100 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.06255313471616974 -0.0006747570685809874 0.000483854270456722 -0.0006747570685809874 0.06251958660461812 -0.00017650987807997853 0.000483854270456722 -0.00017650987807997853 0.006835401202229302" free_energy=-40.89494401 energy=-40.89109947 pbc="T T T" +Mo 2.69037000 -0.48014000 13.09622000 -0.00440700 -0.00231200 -0.01159400 +Mo 1.09629000 -1.40718000 3.97401000 -0.00249900 0.00146200 0.00366200 +S 1.09714000 0.43444000 5.43754000 -0.00262500 0.00138200 -0.00238100 +S 1.09769000 -1.40040000 1.58599000 -0.00437700 -0.00163500 0.00382300 +S 1.09785000 0.44143000 11.53198000 -0.00505300 -0.00289400 0.00619800 +S 0.93334000 -1.40934000 8.54323000 0.01896000 0.00399700 0.00029200 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.0745410764640712 -0.0003888023279786458 -0.0007934019155549022 -0.0003888023279786458 0.07500278586014929 -0.0005194745630381376 -0.0007934019155549022 -0.0005194745630381376 -0.0015965717928918119" free_energy=-41.34294566 energy=-41.34738701 pbc="T T T" +Mo 2.63530000 -0.35727000 1.24993000 -0.00770600 -0.00503000 -0.03491700 +Mo 1.01027000 -1.29775000 5.26861000 0.00102500 0.00209100 0.06080500 +S 0.86931000 0.46677000 9.74846000 0.01811700 0.01078100 -0.00288800 +S 2.60470000 -0.37735000 6.75068000 0.00832500 0.00484100 -0.13304200 +S 1.04068000 -1.27795000 2.80531000 -0.00889900 -0.00591900 0.06067900 +S 1.04153000 -1.27738000 12.79554000 -0.01086200 -0.00676400 0.04936200 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.01798725535366394 0.0004652670562798416 0.000927076316503944 0.0004652670562798416 0.01702125698625099 0.0005621852099865568 0.000927076316503944 0.0005621852099865568 0.018996220269899475" free_energy=-40.87754395 energy=-40.87898826 pbc="T T T" +Mo 0.91473000 0.11993000 0.45693000 -0.00356800 0.00585600 -0.00500700 +Mo 2.54169000 -0.76027000 4.47911000 -0.00441000 -0.00679900 0.00004000 +S 2.50540000 1.03955000 11.99197000 -0.00002400 0.00594600 0.00990300 +S 2.50746000 -0.80404000 2.03469000 -0.00411000 0.00548900 0.00087800 +S 2.48537000 1.03661000 10.05759000 0.01670800 -0.00286300 -0.00448700 +S 0.94858000 0.16291000 6.00285000 -0.00459600 -0.00762900 -0.00132800 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.027782804606007645 -4.793479008678342e-05 8.941585973740355e-05 -4.793479008678342e-05 0.027810535631053943 -2.1732934776325503e-05 8.941585973740355e-05 -2.1732934776325503e-05 0.01903914312815817" free_energy=-41.37602517 energy=-41.3882877 pbc="T T T" +Mo 2.87698000 -0.08547000 12.91180000 -0.00089000 -0.00039800 0.01931100 +Mo 2.87745000 -0.08548000 3.00011000 -0.00100000 0.00001800 0.00475400 +S 1.28203000 0.83539000 11.37788000 -0.00174200 0.00010700 0.00942100 +S 1.18120000 -0.99559000 8.00555000 0.00828700 -0.00001500 -0.01791800 +S 1.28259000 0.83543000 4.53415000 -0.00261100 -0.00018800 -0.00529800 +S 1.28231000 0.83536000 1.40601000 -0.00204400 0.00047600 -0.01027000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07434498697186333 -0.0003349630702587768 -0.00039483786730337494 -0.0003349630702587768 0.07474134152588428 -0.00028737780468304287 -0.00039483786730337494 -0.00028737780468304287 -0.0006718610083465775" free_energy=-41.35720147 energy=-41.35925398 pbc="T T T" +Mo 0.32425000 -0.31059000 0.25461000 0.00427200 0.00153300 0.03242400 +Mo 1.90801000 -1.24081000 4.27466000 0.00532500 0.00408100 -0.01199500 +S 0.31214000 -0.32041000 5.83013000 0.00545800 0.00409000 -0.00151700 +S 2.09980000 0.71089000 8.87484000 -0.02481700 -0.01546900 0.00130000 +S 1.91912000 -1.23144000 11.87371000 0.00455400 0.00182800 -0.06081800 +S 0.31267000 -0.32016000 2.71827000 0.00520900 0.00393700 0.04060700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.010152594781889854 -0.00012237726943119302 -0.0004343653445975936 -0.00012237726943119302 0.0098813949688611 0.0004845845270244503 -0.0004343653445975936 0.0004845845270244503 0.016291125248705164" free_energy=-38.94432286 energy=-38.94174386 pbc="T T T" +Mo 1.97226000 -2.07539000 12.85183000 -0.00574900 0.00242300 0.00954200 +Mo 1.96514000 1.61458000 1.98543000 -0.00006800 -0.00017900 -0.01607500 +S 1.95829000 -2.06372000 5.42899000 0.00710700 -0.00468900 -0.01099800 +S 1.97147000 -0.23338000 11.34680000 -0.00042700 -0.00127200 0.01037300 +S 1.96392000 -2.06787000 3.46488000 0.00197400 -0.00287800 0.00683800 +S 1.97392000 -0.23841000 9.40949000 -0.00283800 0.00659600 0.00032000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.06153532558150283 -1.1234716426589864e-07 7.639607170081109e-06 -1.1234716426589864e-07 0.06331456138047274 -0.0006966085920307047 7.639607170081109e-06 -0.0006966085920307047 0.007232941642984185" free_energy=-40.8943282 energy=-40.89040141 pbc="T T T" +Mo 1.46080000 -1.86684000 0.95083000 -0.00007100 -0.00416700 0.00382600 +Mo 1.46034000 -0.02057000 10.07246000 0.00017600 -0.00340200 0.00069800 +S 1.46084000 1.81936000 2.51486000 -0.00008100 -0.00458900 -0.00226200 +S 1.46091000 -0.02274000 12.46069000 -0.00018400 -0.00418900 -0.00127100 +S 1.46031000 1.82211000 8.60898000 0.00024800 -0.00335900 -0.00066400 +S 1.46093000 -0.23526000 5.50480000 -0.00008800 0.01970600 -0.00032700 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.018967821403376706 -9.470865947615256e-05 5.801482732508489e-05 -9.470865947615256e-05 0.01883260534967357 -6.820097021852636e-05 5.801482732508489e-05 -6.820097021852636e-05 0.015463120406556369" free_energy=-45.00877055 energy=-45.0092403 pbc="T T T" +Mo 3.15189000 -0.01439000 12.78439000 -0.00768100 0.00197600 -0.00667100 +Mo 1.29037000 -0.83643000 6.19731000 0.00861300 -0.00238900 0.01604000 +S 2.88613000 0.08403000 7.75042000 0.00011400 0.00253600 -0.00227700 +S 1.55675000 -0.93519000 1.23670000 -0.00761200 0.00189900 -0.00320400 +S 2.88482000 0.08481000 4.64518000 0.01409600 -0.00598800 -0.00122700 +S 1.55695000 -0.93527000 11.23178000 -0.00753100 0.00196600 -0.00266300 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.048869599633094334 -0.009894108922950525 0.000809024412896988 -0.009894108922950525 0.038171216085691614 -8.01534601945928e-05 0.000809024412896988 -8.01534601945928e-05 0.0013015106904748063" free_energy=-40.90380574 energy=-40.91024092 pbc="T T T" +Mo 3.02920000 -0.08408000 12.59374000 0.00576200 0.00745600 0.00472900 +Mo 2.19839000 -1.44805000 10.49055000 0.00944700 0.00181000 0.00059200 +S 2.13309000 0.43376000 8.94949000 0.00796600 0.00084900 -0.00021800 +S 1.50185000 0.79912000 1.03552000 0.00670900 0.00813500 0.00537600 +S 0.64732000 -0.27425000 4.04646000 -0.01593400 -0.00927800 -0.00419800 +S 0.64606000 -0.27609000 5.95697000 -0.01395000 -0.00897100 -0.00628100 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07046996475558609 -0.0002185714080793058 0.000586770514433411 -0.0002185714080793058 0.07102401103767249 0.0006464955152589879 0.000586770514433411 0.0006464955152589879 0.003157217459255039" free_energy=-41.44532532 energy=-41.44782001 pbc="T T T" +Mo 0.75935000 0.67687000 1.17027000 0.00426500 0.00903100 -0.01500400 +Mo 2.36421000 -0.22230000 5.17374000 0.00477000 0.00012200 0.02616600 +S 2.35399000 -0.24476000 12.71220000 0.00457300 0.00968700 0.01412300 +S 0.90629000 0.84350000 9.61278000 -0.02267700 -0.02529800 0.00397900 +S 2.35433000 -0.24415000 2.71921000 0.00464200 0.00962800 0.02786300 +S 0.76849000 -1.14310000 6.64126000 0.00442700 -0.00316900 -0.05712600 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.03583980021586394 3.651282838641706e-06 -9.46150368392643e-05 3.651282838641706e-06 0.035198485153179436 0.0020465783593588685 -9.46150368392643e-05 0.0020465783593588685 0.012376575555133704" free_energy=-40.90856379 energy=-40.9039757 pbc="T T T" +Mo 2.82100000 0.12710000 13.01219000 0.00084100 0.01382600 0.00188900 +Mo 2.82164000 0.11586000 9.78614000 0.00069700 0.00578300 0.00754600 +S 1.24440000 -1.37050000 5.02586000 -0.00072500 -0.01294600 -0.01137200 +S 1.22662000 1.03586000 8.22296000 -0.00006500 0.00548800 0.00133600 +S 1.22637000 -0.79364000 1.46104000 -0.00013400 -0.00719700 -0.00894100 +S 1.22662000 1.03991000 11.34888000 -0.00061400 -0.00495400 0.00954200 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.02667978014724505 -4.706097880915976e-05 5.194808045472636e-05 -4.706097880915976e-05 0.02704437790283352 9.724271218126116e-05 5.194808045472636e-05 9.724271218126116e-05 0.017813922403729036" free_energy=-41.37504934 energy=-41.38695968 pbc="T T T" +Mo 1.62307000 -2.63595000 0.29655000 0.00041900 0.00288400 -0.01608700 +Mo 1.62344000 -2.63555000 3.48069000 -0.00003400 0.00265500 0.01246900 +S 1.65332000 1.26538000 8.40632000 -0.00319300 -0.01562000 0.01013100 +S 1.62319000 -0.79422000 1.88891000 0.00111400 0.00354500 -0.00285700 +S 1.62294000 -0.79435000 11.86367000 0.00108500 0.00342800 -0.00954000 +S 1.62342000 -0.79387000 5.01387000 0.00060900 0.00310800 0.00588400 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.0017291227221981943 -0.004064090010718499 -0.001148312848980002 -0.004064090010718499 -0.0077149858757944 0.002820244623057728 -0.001148312848980002 0.002820244623057728 0.016972723011288122" free_energy=-40.45592176 energy=-40.45533699 pbc="T T T" +Mo 0.33206000 -0.44843000 11.46621000 -0.01459500 -0.01055600 0.00676100 +Mo 1.12831000 0.92563000 9.39629000 0.01845500 -0.00313900 0.00493600 +S 1.86643000 -1.03838000 3.34998000 -0.00426400 0.01428500 -0.00701300 +S 1.18232000 -0.95210000 7.86583000 0.00648500 0.00180500 0.00152700 +S 1.07488000 0.34730000 4.63211000 -0.00434200 0.01441100 -0.00969600 +S 1.98006000 0.44296000 12.99963000 -0.00173900 -0.01680600 0.00348500 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="-0.012641758553365105 -0.0221634428682833 0.0021778997113674524 -0.0221634428682833 0.012927987920368986 0.0012366364446203758 0.0021778997113674524 0.0012366364446203758 0.01184041743820208" free_energy=-39.84915829 energy=-39.84305376 pbc="T T T" +Mo 0.38314000 0.31314000 0.43843000 -0.00337900 -0.01010100 0.00659500 +Mo 2.35260000 -0.38857000 2.67890000 0.01265700 -0.00609300 -0.00499300 +S 2.00264000 1.24318000 12.02354000 -0.00305500 -0.00944800 -0.00378100 +S 0.98565000 -0.54724000 8.76351000 -0.00959400 0.01523400 0.00176600 +S 1.33310000 1.49489000 7.52952000 -0.00793200 0.01747000 -0.00526000 +S 2.33190000 1.43716000 4.19541000 0.01130400 -0.00706200 0.00567400 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07451192861645332 1.911774245258042e-05 -3.9190435801420974e-05 1.911774245258042e-05 0.07424952308978293 -0.0009369566254502171 -3.9190435801420974e-05 -0.0009369566254502171 -0.000533355679334102" free_energy=-41.34284931 energy=-41.34734372 pbc="T T T" +Mo 1.46384000 2.30137000 13.02497000 0.00021100 -0.00521400 0.01944100 +Mo 1.46372000 -1.37627000 9.00569000 0.00146400 -0.02877500 -0.02236100 +S 1.46382000 -1.38088000 11.46952000 0.00012400 -0.00595900 -0.04421400 +S 1.46363000 2.30932000 7.52419000 0.00015700 0.00530000 0.07136500 +S 1.46387000 -1.38142000 1.47890000 0.00035100 -0.01130100 -0.02354000 +S 1.47702000 0.12432000 4.53294000 -0.00230800 0.04595000 -0.00069100 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07074449753448805 -0.00023685278830901788 -0.0005870825898897052 -0.00023685278830901788 0.07085510331770783 -0.00017455628572357707 -0.0005870825898897052 -0.00017455628572357707 0.004176942737223594" free_energy=-41.44909078 energy=-41.4525907 pbc="T T T" +Mo 2.49872000 0.45263000 12.23460000 -0.00661100 -0.00131700 0.00628700 +Mo 0.88786000 1.37093000 3.13880000 -0.00181400 -0.00289800 -0.02137400 +S 0.88791000 -0.47047000 4.60529000 -0.00051000 -0.00269900 0.02947900 +S 0.90377000 1.37354000 0.68425000 -0.00612000 -0.00121300 -0.02165600 +S 0.90428000 1.37363000 10.67623000 -0.00627000 -0.00111300 0.00300300 +S 2.36380000 0.39528000 7.57921000 0.02132700 0.00923900 0.00426100 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.01973208171282286 0.0008384406454072758 0.001074251101692271 0.0008384406454072758 0.008023235286994397 0.00019726913743266627 0.001074251101692271 0.00019726913743266627 0.01817534947268156" free_energy=-39.53841025 energy=-39.54494261 pbc="T T T" +Mo 0.28158000 -0.32795000 0.66009000 0.00605500 0.00139200 0.00390200 +Mo 1.81138000 0.35636000 4.64595000 -0.00139100 -0.00647000 0.00004700 +S 1.87641000 0.60156000 2.23812000 0.00525000 0.00217800 0.00280000 +S 1.87732000 0.59427000 12.20838000 0.00660400 0.00123200 0.00540500 +S 1.97202000 0.77439000 6.76747000 0.00223700 -0.00118700 -0.00695900 +S 1.67418000 1.77756000 8.34919000 -0.01875500 0.00285600 -0.00519500 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07365972544342347 0.0002644714661910513 0.00018451149277936088 0.0002644714661910513 0.0739471719047069 -0.00013388037075019588 0.00018451149277936088 -0.00013388037075019588 -0.004106089125626568" free_energy=-41.36976625 energy=-41.36847067 pbc="T T T" +Mo 2.56149000 0.49854000 12.48894000 -0.00480400 0.00267500 0.02161100 +Mo 0.95467000 1.42618000 8.46990000 0.00710000 -0.00382700 0.02787300 +S 0.96604000 1.41960000 0.87216000 0.00542600 -0.00250100 -0.05650400 +S 1.12559000 -0.50541000 3.86841000 -0.01936500 0.00994500 -0.00029500 +S 2.54920000 0.50554000 10.02483000 0.00877600 -0.00474400 0.04633400 +S 2.54905000 0.50561000 6.91524000 0.00286800 -0.00154800 -0.03902000 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.013802342209286595 -2.871094197906299e-06 1.356279933054432e-05 -2.871094197906299e-06 0.013675408638193505 0.0009579031300766813 1.356279933054432e-05 0.0009579031300766813 0.01696373523814685" free_energy=-41.57928591 energy=-41.58049371 pbc="T T T" +Mo 1.63089000 -2.31546000 0.98990000 0.00020200 0.00751500 0.00858700 +Mo 1.63287000 1.39409000 4.98629000 -0.00239900 -0.01001000 -0.00492300 +S 1.63270000 -2.28757000 6.45613000 -0.00174900 -0.00888700 -0.00821700 +S 1.63080000 -2.28194000 8.39602000 0.00361500 -0.00424400 -0.00278000 +S 1.63093000 1.36832000 2.56123000 0.00005900 0.01182400 -0.00998900 +S 1.63082000 1.36762000 12.54363000 0.00027200 0.00380200 0.01732300 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07372081733474761 0.00025515913457523347 0.00027883942019883457 0.00025515913457523347 0.07405252857875182 -0.0004145860021776696 0.00027883942019883457 -0.0004145860021776696 -0.002281527487384492" free_energy=-41.35543403 energy=-41.35875936 pbc="T T T" +Mo 2.54499000 -0.57810000 12.30462000 0.00524700 0.00088000 -0.04967900 +Mo 0.93891000 0.35104000 8.28213000 0.00577000 -0.00139700 0.01677700 +S 2.53302000 -0.56958000 6.72886000 0.00779500 -0.00161500 -0.02152300 +S 1.12651000 -1.51169000 3.68474000 -0.02553500 0.00251800 0.00292900 +S 0.94951000 0.34245000 0.68720000 0.00235300 0.00089500 0.04879400 +S 2.53347000 -0.56993000 9.83695000 0.00437100 -0.00128200 0.00270100 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.07105852658313862 0.00018949845857094158 -0.0009115037512348651 0.00018949845857094158 0.06989051553135733 -0.0013273380552377115 -0.0009115037512348651 -0.0013273380552377115 -0.0009628963373773878" free_energy=-41.43404835 energy=-41.43843857 pbc="T T T" +Mo 0.07386000 0.09337000 12.29216000 -0.00455700 0.01283000 -0.00231000 +Mo 1.67538000 1.04448000 8.29414000 -0.00727000 0.00155900 -0.00912500 +S 1.49354000 -2.33260000 3.84572000 0.02702900 -0.04613900 0.00330800 +S 1.66967000 1.01419000 10.74227000 -0.00560200 0.01339500 -0.03860000 +S 1.67776000 -0.79771000 6.83271000 -0.00526400 0.00445400 0.06659600 +S 1.66874000 1.01324000 0.74847000 -0.00433600 0.01390100 -0.01986800 +6 +Lattice="1.595000029 -2.762620926 0.0 1.595000029 2.762620926 0.0 0.0 0.0 13.100000381" Properties=species:S:1:pos:R:3:forces:R:3 stress="0.06554566995713834 0.0003804699132955917 0.0006703568046472397 0.0003804699132955917 0.06600605615328176 -0.0007352809825746773 0.0006703568046472397 -0.0007352809825746773 0.0064029894499881106" free_energy=-40.74348213 energy=-40.74124255 pbc="T T T" +Mo 2.88716000 0.04277000 12.39119000 0.00178500 0.00244000 -0.00496600 +Mo 1.26544000 -0.84893000 8.39344000 0.00452700 -0.00579600 -0.00126300 +S 1.48010000 -0.93999000 3.81668000 -0.01572800 0.00355000 -0.00018900 +S 1.29102000 -0.87826000 10.80620000 0.00186200 0.00308900 0.00247500 +S 2.86152000 0.07157000 6.90928000 0.00400200 -0.00580800 -0.00272100 +S 1.28853000 0.96449000 0.85574000 0.00355200 0.00252500 0.00666400 diff --git a/example/data/Si-Ge_gpaw.xyz b/example/data/Si-Ge_interfaces_gpaw.xyz similarity index 100% rename from example/data/Si-Ge_gpaw.xyz rename to example/data/Si-Ge_interfaces_gpaw.xyz diff --git a/example/data/Si-Ge_interfaces_vasp.xyz b/example/data/Si-Ge_interfaces_vasp.xyz new file mode 100644 index 00000000..b26b518d --- /dev/null +++ b/example/data/Si-Ge_interfaces_vasp.xyz @@ -0,0 +1,29774 @@ +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.451000214" Properties=species:S:1:pos:R:3:forces:R:3 magmom=0.2870411 stress="-0.05655010741247737 0.0029049918339689707 8.113961863648234e-08 0.0029049918339689707 -0.05655010741247737 8.113961863648234e-08 8.113961863648234e-08 8.113961863648234e-08 -0.08970108422143817" free_energy=-765.99843789 energy=-765.99579873 pbc="T T T" +Ge 10.52600000 2.21600000 12.29111000 0.51727600 0.51727600 -0.20584600 +Ge 4.98600000 4.98600000 20.46703000 -0.02881000 -0.02881000 -0.04754400 +Ge 4.98600000 4.98600000 15.00941000 0.28037700 0.28037700 0.07805200 +Ge 9.14100000 3.60100000 21.82527000 0.28017900 0.28017900 -0.06141400 +Ge 9.14100000 3.60100000 16.37018000 -0.02917200 -0.02917200 0.05281900 +Ge 7.75600000 2.21600000 20.46703000 -0.02881000 -0.02881000 -0.04754400 +Ge 7.75600000 2.21600000 15.00941000 0.28037700 0.28037700 0.07805200 +Ge 9.14100000 6.37100000 24.54330000 0.51684400 0.51684400 0.20242300 +Ge 6.37100000 6.37100000 16.37018000 -0.02917200 -0.02917200 0.05281900 +Ge 9.14100000 6.37100000 19.10438000 0.04720800 0.04720800 -0.04817300 +Ge 7.75600000 4.98600000 23.17989000 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16.37018000 -0.02917200 -0.02917200 0.05281900 +Ge 2.21600000 7.75600000 20.46703000 -0.02881000 -0.02881000 -0.04754400 +Ge 2.21600000 7.75600000 15.00941000 0.28037700 0.28037700 0.07805200 +Ge 3.60100000 0.83100000 19.10438000 0.04720800 0.04720800 -0.04817300 +Ge 3.60100000 0.83100000 13.65383000 -0.05158000 -0.05158000 0.55780100 +Ge 3.60100000 0.83100000 24.54330000 0.51684400 0.51684400 0.20242300 +Ge 10.52600000 10.52600000 20.46703000 -0.02881000 -0.02881000 -0.04754400 +Ge 2.21600000 10.52600000 17.73614000 0.04721400 0.04721400 0.01598700 +Ge 2.21600000 10.52600000 12.29111000 0.51727600 0.51727600 -0.20584600 +Ge 0.83100000 9.14100000 24.54330000 0.51684400 0.51684400 0.20242300 +Ge 0.83100000 9.14100000 19.10438000 0.04720800 0.04720800 -0.04817300 +Ge 0.83100000 9.14100000 13.65383000 -0.05158000 -0.05158000 0.55780100 +Ge 10.52600000 7.75600000 23.17989000 -0.05184900 -0.05184900 -0.54179400 +Ge 10.52600000 7.75600000 17.73614000 0.04721400 0.04721400 0.01598700 +Ge 2.21600000 10.52600000 23.17989000 -0.05184900 -0.05184900 -0.54179400 +Si 9.69500000 4.15500000 11.20914000 -0.58061000 -0.58061000 -0.16071300 +Si 5.54000000 2.77000000 2.63365000 -0.31248700 -0.31248700 -0.09165800 +Si 9.69500000 1.38500000 8.75172000 -0.31291900 -0.31291900 0.06718400 +Si 9.69500000 1.38500000 3.85911000 0.03010500 0.03010500 -0.09413200 +Si 8.31000000 0.00000000 7.52405000 0.03018600 0.03018600 0.08806000 +Si 8.31000000 0.00000000 2.63365000 -0.31248700 -0.31248700 -0.09165800 +Si 9.69500000 4.15500000 6.30103000 -0.05601100 -0.05601100 0.01477000 +Si 5.54000000 0.00000000 5.07922000 -0.05603000 -0.05603000 0.01203000 +Si 8.31000000 2.77000000 9.98572000 0.15523400 0.15523400 -0.41596100 +Si 8.31000000 2.77000000 5.07922000 -0.05603000 -0.05603000 0.01203000 +Si 8.31000000 2.77000000 0.17427000 -0.58056700 -0.58056700 0.16998800 +Si 6.92500000 1.38500000 11.20914000 -0.58061000 -0.58061000 -0.16071300 +Si 6.92500000 1.38500000 6.30103000 -0.05601100 -0.05601100 0.01477000 +Si 6.92500000 1.38500000 1.39907000 0.15541100 0.15541100 0.40812100 +Si 5.54000000 0.00000000 9.98572000 0.15523400 0.15523400 -0.41596100 +Si 5.54000000 2.77000000 7.52405000 0.03018600 0.03018600 0.08806000 +Si 9.69500000 4.15500000 1.39907000 0.15541100 0.15541100 0.40812100 +Si 6.92500000 4.15500000 3.85911000 0.03010500 0.03010500 -0.09413200 +Si 5.54000000 8.31000000 7.52405000 0.03018600 0.03018600 0.08806000 +Si 5.54000000 5.54000000 0.17427000 -0.58056700 -0.58056700 0.16998800 +Si 5.54000000 0.00000000 0.17427000 -0.58056700 -0.58056700 0.16998800 +Si 5.54000000 8.31000000 2.63365000 -0.31248700 -0.31248700 -0.09165800 +Si 9.69500000 6.92500000 8.75172000 -0.31291900 -0.31291900 0.06718400 +Si 9.69500000 6.92500000 3.85911000 0.03010500 0.03010500 -0.09413200 +Si 8.31000000 5.54000000 7.52405000 0.03018600 0.03018600 0.08806000 +Si 8.31000000 5.54000000 2.63365000 -0.31248700 -0.31248700 -0.09165800 +Si 9.69500000 9.69500000 11.20914000 -0.58061000 -0.58061000 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0.03018600 0.08806000 +Si 4.15500000 1.38500000 3.85911000 0.03010500 0.03010500 -0.09413200 +Si 2.77000000 0.00000000 7.52405000 0.03018600 0.03018600 0.08806000 +Si 2.77000000 0.00000000 2.63365000 -0.31248700 -0.31248700 -0.09165800 +Si 4.15500000 4.15500000 11.20914000 -0.58061000 -0.58061000 -0.16071300 +Si 4.15500000 4.15500000 6.30103000 -0.05601100 -0.05601100 0.01477000 +Si 4.15500000 4.15500000 1.39907000 0.15541100 0.15541100 0.40812100 +Si 2.77000000 2.77000000 9.98572000 0.15523400 0.15523400 -0.41596100 +Si 4.15500000 1.38500000 8.75172000 -0.31291900 -0.31291900 0.06718400 +Si 2.77000000 2.77000000 5.07922000 -0.05603000 -0.05603000 0.01203000 +Si 1.38500000 1.38500000 11.20914000 -0.58061000 -0.58061000 -0.16071300 +Si 1.38500000 1.38500000 6.30103000 -0.05601100 -0.05601100 0.01477000 +Si 1.38500000 1.38500000 1.39907000 0.15541100 0.15541100 0.40812100 +Si 0.00000000 0.00000000 9.98572000 0.15523400 0.15523400 -0.41596100 +Si 0.00000000 0.00000000 5.07922000 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0.012269071801949489 8.94408257739071e-06 0.012269071801949489 -0.08439846658883415 8.94408257739071e-06 8.94408257739071e-06 8.94408257739071e-06 -0.11532040700215913" free_energy=-735.70299377 energy=-735.70074809 pbc="T T T" +Ge 10.22382000 1.91382000 11.70095000 -0.10639300 -0.10639300 -0.19665000 +Ge 4.68382000 4.68382000 19.87687000 -0.06060500 -0.06060500 -0.02218900 +Ge 4.68382000 4.68382000 14.41924000 0.37302100 0.37302100 0.49964800 +Ge 8.83882000 3.29882000 21.23510000 0.37280300 0.37280300 -0.48210400 +Ge 8.83882000 3.29882000 15.78002000 -0.06104300 -0.06104300 0.02770000 +Ge 7.45382000 1.91382000 19.87687000 -0.06060500 -0.06060500 -0.02218900 +Ge 7.45382000 1.91382000 14.41924000 0.37302100 0.37302100 0.49964800 +Ge 8.83882000 6.06882000 23.95314000 -0.10733700 -0.10733700 0.19481500 +Ge 6.06882000 6.06882000 15.78002000 -0.06104300 -0.06104300 0.02770000 +Ge 8.83882000 6.06882000 18.51421000 0.06586200 0.06586200 -0.09989900 +Ge 7.45382000 4.68382000 22.58973000 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13.50632000 0.00000000 -0.00000000 -0.17834100 +Ge 2.83713000 5.67593000 24.78798000 0.00000000 0.00000000 0.14630700 +Ge 4.25598000 7.09478000 14.92855000 0.00000000 -0.00000000 -0.07966800 +Ge 4.25598000 7.09478000 20.55897000 -0.00000000 -0.00000000 0.00568600 +Ge 4.25598000 7.09478000 26.22324000 0.00000000 0.00000000 0.20207800 +Ge 5.67482000 8.51362000 13.50632000 -0.00000000 -0.00000000 -0.17834100 +Ge 5.67482000 8.51362000 19.15167000 -0.00000000 -0.00000000 -0.00493700 +Ge 5.67482000 8.51362000 24.78798000 -0.00000000 0.00000000 0.14630700 +Ge 2.83713000 5.67593000 19.15167000 0.00000000 0.00000000 -0.00493700 +Ge 7.09367000 9.93246000 14.92855000 0.00000000 -0.00000000 -0.07966800 +Ge 7.09367000 9.93246000 26.22324000 0.00000000 0.00000000 0.20207800 +Ge 5.67538000 5.67538000 16.33667000 0.00000000 -0.00000000 -0.02760800 +Ge 5.67538000 5.67538000 21.96638000 0.00000000 0.00000000 0.01203700 +Ge 7.09422000 7.09422000 17.74434000 0.00000000 -0.00000000 -0.00383500 +Ge 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8.41427000 2.76160000 -0.00000000 -0.00000000 0.06350000 +Si 9.81635000 9.81635000 1.39131000 -0.00000000 -0.00000000 0.09214700 +Si 1.40158000 9.81711000 9.64336000 -0.00000000 -0.00000000 -0.10678900 +Si 7.01193000 4.20676000 9.64336000 -0.00000000 -0.00000000 -0.10678900 +Si 5.60960000 2.80442000 8.27089000 -0.00000000 -0.00000000 -0.04775000 +Si 5.60985000 -0.00050000 5.51630000 -0.00000000 -0.00000000 -0.00396500 +Si 5.60884000 11.21919000 11.00407000 -0.00000000 -0.00000000 -0.08712200 +Si 7.01218000 1.40183000 1.39131000 -0.00000000 -0.00000000 0.09214700 +Si 7.01218000 1.40183000 6.89402000 -0.00000000 -0.00000000 -0.01064800 +Si 7.01218000 1.40183000 12.35019000 -0.00000000 -0.00000000 -0.14014000 +Si 8.41452000 2.80417000 0.03736000 -0.00000000 -0.00000000 0.11689700 +Si 8.41452000 2.80417000 5.51630000 -0.00000000 -0.00000000 -0.00396500 +Si 7.01193000 4.20676000 4.13790000 -0.00000000 -0.00000000 0.02438700 +Si 8.41452000 2.80417000 11.00407000 -0.00000000 -0.00000000 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energy=-790.03162158 pbc="T T T" +Ge 4.20773000 9.80788000 23.82647000 -0.00000000 0.00000000 0.04105400 +Ge 8.40784000 5.60777000 19.50381000 0.00000000 0.00000000 0.03019200 +Ge 8.40784000 5.60777000 25.28016000 0.00000000 -0.00000000 0.05252000 +Ge 9.80940000 7.00933000 15.18185000 -0.00000000 0.00000000 -0.11254400 +Ge 9.80940000 7.00933000 20.94020000 -0.00000000 0.00000000 -0.00204300 +Ge 9.80940000 7.00933000 26.74198000 -0.00000000 0.00000000 0.15367900 +Ge 0.00458000 8.40479000 13.71563000 -0.00000000 0.00000000 0.06769500 +Ge 0.00458000 8.40479000 19.50381000 -0.00000000 0.00000000 0.03019200 +Ge 8.40784000 5.60777000 13.71563000 0.00000000 0.00000000 0.06769500 +Ge 0.00458000 8.40479000 25.28016000 -0.00000000 0.00000000 0.05252000 +Ge 1.40614000 9.80635000 20.94020000 -0.00000000 -0.00000000 -0.00204300 +Ge 1.40614000 9.80635000 26.74198000 0.00000000 -0.00000000 0.15367900 +Ge 11.20944000 5.60929000 16.62858000 -0.00000000 0.00000000 -0.05515700 +Ge 0.00305000 5.60319000 22.37572000 -0.00000000 0.00000000 0.13278900 +Ge 1.40461000 7.00475000 18.07116000 -0.00000000 -0.00000000 -0.09182600 +Ge 1.40461000 7.00475000 23.82647000 0.00000000 0.00000000 0.04105400 +Ge 8.40936000 8.40936000 16.62858000 0.00000000 0.00000000 -0.05515700 +Ge 1.40614000 9.80635000 15.18185000 -0.00000000 -0.00000000 -0.11254400 +Ge 8.40936000 8.40936000 22.37572000 -0.00000000 0.00000000 0.13278900 +Ge 9.80788000 4.20773000 23.82647000 -0.00000000 -0.00000000 0.04105400 +Ge 8.40631000 2.80617000 22.37572000 0.00000000 0.00000000 0.13278900 +Ge 8.41089000 11.21096000 19.50381000 0.00000000 0.00000000 0.03019200 +Ge 8.41089000 11.21096000 25.28016000 0.00000000 0.00000000 0.05252000 +Ge 9.80635000 1.40614000 15.18185000 0.00000000 0.00000000 -0.11254400 +Ge 9.80635000 1.40614000 20.94020000 0.00000000 -0.00000000 -0.00204300 +Ge 9.80635000 1.40614000 26.74198000 0.00000000 0.00000000 0.15367900 +Ge 11.20791000 2.80770000 13.71563000 -0.00000000 -0.00000000 0.06769500 +Ge 0.00153000 2.80160000 19.50381000 -0.00000000 0.00000000 0.03019200 +Ge 9.80788000 4.20773000 18.07116000 0.00000000 -0.00000000 -0.09182600 +Ge 0.00153000 2.80160000 25.28016000 -0.00000000 -0.00000000 0.05252000 +Ge 1.40309000 4.20316000 20.94020000 -0.00000000 -0.00000000 -0.00204300 +Ge 1.40309000 4.20316000 26.74198000 -0.00000000 -0.00000000 0.15367900 +Ge 0.00610000 11.20639000 16.62858000 -0.00000000 -0.00000000 -0.05515700 +Ge 0.00610000 11.20639000 22.37572000 0.00000000 -0.00000000 0.13278900 +Ge 1.40156000 1.40156000 18.07116000 -0.00000000 0.00000000 -0.09182600 +Ge 1.40156000 1.40156000 23.82647000 -0.00000000 0.00000000 0.04105400 +Ge 8.40631000 2.80617000 16.62858000 0.00000000 0.00000000 -0.05515700 +Ge 1.40309000 4.20316000 15.18185000 -0.00000000 -0.00000000 -0.11254400 +Ge 9.81093000 9.81093000 18.07116000 0.00000000 0.00000000 -0.09182600 +Ge 9.81093000 9.81093000 23.82647000 0.00000000 -0.00000000 0.04105400 +Ge 2.80160000 0.00153000 13.71563000 -0.00000000 0.00000000 0.06769500 +Ge 2.80465000 5.60472000 25.28016000 0.00000000 0.00000000 0.05252000 +Ge 4.20621000 7.00628000 15.18185000 -0.00000000 -0.00000000 -0.11254400 +Ge 4.20621000 7.00628000 20.94020000 0.00000000 -0.00000000 -0.00204300 +Ge 4.20621000 7.00628000 26.74198000 -0.00000000 -0.00000000 0.15367900 +Ge 5.60777000 8.40784000 13.71563000 0.00000000 -0.00000000 0.06769500 +Ge 5.60777000 8.40784000 19.50381000 0.00000000 -0.00000000 0.03019200 +Ge 5.60777000 8.40784000 25.28016000 0.00000000 0.00000000 0.05252000 +Ge 2.80465000 5.60472000 19.50381000 -0.00000000 -0.00000000 0.03019200 +Ge 7.00933000 9.80940000 15.18185000 0.00000000 0.00000000 -0.11254400 +Ge 7.00933000 9.80940000 26.74198000 0.00000000 0.00000000 0.15367900 +Ge 5.60624000 5.60624000 16.62858000 -0.00000000 0.00000000 -0.05515700 +Ge 5.60624000 5.60624000 22.37572000 -0.00000000 0.00000000 0.13278900 +Ge 7.00780000 7.00780000 18.07116000 0.00000000 -0.00000000 -0.09182600 +Ge 7.00780000 7.00780000 23.82647000 0.00000000 0.00000000 0.04105400 +Ge 2.80617000 8.40631000 16.62858000 -0.00000000 -0.00000000 -0.05515700 +Ge 2.80617000 8.40631000 22.37572000 0.00000000 -0.00000000 0.13278900 +Ge 7.00933000 9.80940000 20.94020000 -0.00000000 0.00000000 -0.00204300 +Ge 2.80465000 5.60472000 13.71563000 0.00000000 0.00000000 0.06769500 +Ge 4.20468000 4.20468000 23.82647000 -0.00000000 -0.00000000 0.04105400 +Ge 4.20468000 4.20468000 18.07116000 -0.00000000 -0.00000000 -0.09182600 +Ge 2.80160000 0.00153000 19.50381000 0.00000000 -0.00000000 0.03019200 +Ge 2.80160000 0.00153000 25.28016000 -0.00000000 0.00000000 0.05252000 +Ge 4.20316000 1.40309000 15.18185000 0.00000000 -0.00000000 -0.11254400 +Ge 4.20316000 1.40309000 20.94020000 -0.00000000 -0.00000000 -0.00204300 +Ge 4.20316000 1.40309000 26.74198000 0.00000000 -0.00000000 0.15367900 +Ge 5.60472000 2.80465000 13.71563000 0.00000000 -0.00000000 0.06769500 +Ge 5.60472000 2.80465000 19.50381000 -0.00000000 0.00000000 0.03019200 +Ge 5.60472000 2.80465000 25.28016000 0.00000000 -0.00000000 0.05252000 +Ge 7.00628000 4.20621000 15.18185000 -0.00000000 0.00000000 -0.11254400 +Ge 7.00628000 4.20621000 20.94020000 0.00000000 -0.00000000 -0.00204300 +Ge 7.00628000 4.20621000 26.74198000 -0.00000000 0.00000000 0.15367900 +Ge 5.60319000 0.00305000 16.62858000 0.00000000 -0.00000000 -0.05515700 +Ge 5.60929000 11.20944000 22.37572000 -0.00000000 -0.00000000 0.13278900 +Ge 7.00475000 1.40461000 18.07116000 0.00000000 -0.00000000 -0.09182600 +Ge 7.00475000 1.40461000 23.82647000 0.00000000 -0.00000000 0.04105400 +Ge 2.80312000 2.80312000 16.62858000 -0.00000000 -0.00000000 -0.05515700 +Ge 2.80312000 2.80312000 22.37572000 -0.00000000 -0.00000000 0.13278900 +Ge 8.41089000 11.21096000 13.71563000 -0.00000000 -0.00000000 0.06769500 +Ge 4.20773000 9.80788000 18.07116000 -0.00000000 0.00000000 -0.09182600 +Si 0.00000000 0.00000000 0.04931000 -0.00000000 0.00000000 0.12513500 +Si 5.60777000 8.40784000 8.26050000 0.00000000 -0.00000000 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0.00000000 -0.00000000 0.12898800 +Si 2.80312000 2.80312000 10.96995000 0.00000000 -0.00000000 0.13890100 +Si 4.20468000 4.20468000 6.88268000 0.00000000 -0.00000000 0.03760300 +Si 4.20468000 4.20468000 12.33484000 -0.00000000 -0.00000000 -0.38509300 +Si 2.80160000 0.00153000 2.76459000 0.00000000 0.00000000 0.06661600 +Si 2.80160000 0.00153000 8.26050000 0.00000000 0.00000000 -0.11131500 +Si 4.20316000 1.40309000 4.12993000 0.00000000 -0.00000000 0.12898800 +Si 4.20316000 1.40309000 9.62369000 0.00000000 -0.00000000 -0.13801700 +Si 0.00153000 2.80160000 2.76459000 0.00000000 0.00000000 0.06661600 +Si 4.20468000 4.20468000 1.40358000 0.00000000 -0.00000000 0.01041600 +Si 7.00933000 9.80940000 4.12993000 0.00000000 -0.00000000 0.12898800 +Si 1.40614000 9.80635000 4.12993000 0.00000000 -0.00000000 0.12898800 +Si 5.60319000 0.00305000 0.04931000 0.00000000 -0.00000000 0.12513500 +Si 5.60624000 5.60624000 5.51449000 0.00000000 -0.00000000 -0.08959500 +Si 5.60624000 5.60624000 10.96995000 0.00000000 -0.00000000 0.13890100 +Si 7.00780000 7.00780000 1.40358000 0.00000000 -0.00000000 0.01041600 +Si 7.00780000 7.00780000 6.88268000 0.00000000 -0.00000000 0.03760300 +Si 7.00780000 7.00780000 12.33484000 0.00000000 0.00000000 -0.38509300 +Si 8.40936000 8.40936000 0.04931000 0.00000000 -0.00000000 0.12513500 +Si 8.40936000 8.40936000 5.51449000 -0.00000000 -0.00000000 -0.08959500 +Si 5.60624000 5.60624000 0.04931000 -0.00000000 0.00000000 0.12513500 +Si 8.40936000 8.40936000 10.96995000 0.00000000 -0.00000000 0.13890100 +Si 9.81093000 9.81093000 6.88268000 0.00000000 -0.00000000 0.03760300 +Si 9.81093000 9.81093000 12.33484000 0.00000000 0.00000000 -0.38509300 +Si 8.40784000 5.60777000 2.76459000 -0.00000000 -0.00000000 0.06661600 +Si 8.40784000 5.60777000 8.26050000 0.00000000 -0.00000000 -0.11131500 +Si 9.80940000 7.00933000 4.12993000 0.00000000 -0.00000000 0.12898800 +Si 9.80940000 7.00933000 9.62369000 0.00000000 -0.00000000 -0.13801700 +Si 5.60777000 8.40784000 2.76459000 0.00000000 0.00000000 0.06661600 +Si 9.81093000 9.81093000 1.40358000 0.00000000 -0.00000000 0.01041600 +Si 1.40614000 9.80635000 9.62369000 -0.00000000 0.00000000 -0.13801700 +Si 7.00628000 4.20621000 9.62369000 0.00000000 0.00000000 -0.13801700 +Si 5.60472000 2.80465000 8.26050000 0.00000000 -0.00000000 -0.11131500 +Si 5.60929000 11.20944000 5.51449000 -0.00000000 -0.00000000 -0.08959500 +Si 5.60319000 0.00305000 10.96995000 0.00000000 -0.00000000 0.13890100 +Si 7.00475000 1.40461000 1.40358000 0.00000000 -0.00000000 0.01041600 +Si 7.00475000 1.40461000 6.88268000 0.00000000 -0.00000000 0.03760300 +Si 7.00475000 1.40461000 12.33484000 0.00000000 0.00000000 -0.38509300 +Si 8.40631000 2.80617000 0.04931000 -0.00000000 -0.00000000 0.12513500 +Si 8.40631000 2.80617000 5.51449000 -0.00000000 -0.00000000 -0.08959500 +Si 7.00628000 4.20621000 4.12993000 0.00000000 -0.00000000 0.12898800 +Si 8.40631000 2.80617000 10.96995000 0.00000000 -0.00000000 0.13890100 +Si 9.80788000 4.20773000 6.88268000 0.00000000 0.00000000 0.03760300 +Si 9.80788000 4.20773000 12.33484000 0.00000000 -0.00000000 -0.38509300 +Si 8.41089000 11.21096000 2.76459000 0.00000000 -0.00000000 0.06661600 +Si 8.41089000 11.21096000 8.26050000 0.00000000 -0.00000000 -0.11131500 +Si 9.80635000 1.40614000 4.12993000 0.00000000 -0.00000000 0.12898800 +Si 9.80635000 1.40614000 9.62369000 0.00000000 0.00000000 -0.13801700 +Si 5.60472000 2.80465000 2.76459000 0.00000000 0.00000000 0.06661600 +Si 9.80788000 4.20773000 1.40358000 0.00000000 -0.00000000 0.01041600 +Si 7.00933000 9.80940000 9.62369000 0.00000000 0.00000000 -0.13801700 +160 +Lattice="11.209295848 0.004664776 0.0 0.004664776 11.209295848 0.0 0.0 0.0 28.10426101" Properties=species:S:1:pos:R:3:forces:R:3 magmom=-1.7e-06 stress="-0.002101772024559054 0.0010147445536861002 -0.0 0.0010147445536861002 -0.002101772024559054 -0.0 -0.0 -0.0 -0.0011139470997328887" free_energy=-790.0692214 energy=-790.0692214 pbc="T T T" +Ge 4.20757000 9.80988000 23.83022000 -0.00000000 0.00000000 0.04163900 +Ge 8.40930000 5.60815000 19.50439000 -0.00000000 0.00000000 0.02095500 +Ge 8.40930000 5.60815000 25.28521000 -0.00000000 0.00000000 0.03787200 +Ge 9.81105000 7.00989000 15.17824000 -0.00000000 0.00000000 -0.09401200 +Ge 9.81105000 7.00989000 20.94092000 -0.00000000 0.00000000 0.01162300 +Ge 9.81105000 7.00989000 26.74663000 -0.00000000 -0.00000000 0.15830100 +Ge 0.00350000 8.40697000 13.71228000 -0.00000000 -0.00000000 0.06064800 +Ge 0.00350000 8.40697000 19.50439000 -0.00000000 -0.00000000 0.02095500 +Ge 8.40930000 5.60815000 13.71228000 0.00000000 -0.00000000 0.06064800 +Ge 0.00350000 8.40697000 25.28521000 0.00000000 -0.00000000 0.03787200 +Ge 1.40524000 9.80872000 20.94092000 -0.00000000 0.00000000 0.01162300 +Ge 1.40524000 9.80872000 26.74663000 0.00000000 -0.00000000 0.15830100 +Ge 0.00233000 5.60465000 16.62703000 -0.00000000 -0.00000000 -0.06412800 +Ge 0.00233000 5.60465000 22.37816000 -0.00000000 -0.00000000 0.12806600 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9.84099000 7.03182000 20.93024000 0.00000000 0.00000000 0.06881000 +Ge 9.84099000 7.03182000 26.82043000 -0.00000000 -0.00000000 -0.04973100 +Ge 0.00446000 8.43195000 13.60148000 -0.00000000 0.00000000 -0.03378200 +Ge 0.00446000 8.43195000 19.47254000 -0.00000000 -0.00000000 0.01825000 +Ge 8.43492000 5.62576000 13.60148000 0.00000000 0.00000000 -0.03378200 +Ge 0.00446000 8.43195000 25.34558000 -0.00000000 -0.00000000 0.00767500 +Ge 1.41052000 9.83802000 20.93024000 0.00000000 -0.00000000 0.06881000 +Ge 1.41052000 9.83802000 26.82043000 0.00000000 0.00000000 -0.04973100 +Ge 0.00297000 5.62130000 16.54441000 0.00000000 0.00000000 -0.01139600 +Ge 0.00297000 5.62130000 22.39684000 -0.00000000 -0.00000000 0.10904900 +Ge 1.40904000 7.02737000 18.01705000 0.00000000 -0.00000000 -0.13809200 +Ge 1.40904000 7.02737000 23.87683000 0.00000000 0.00000000 -0.06367700 +Ge 8.43641000 8.43641000 16.54441000 -0.00000000 0.00000000 -0.01139600 +Ge 1.41052000 9.83802000 15.07236000 0.00000000 -0.00000000 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0.00000000 -0.04973100 +Ge 11.24260000 0.00594000 16.54441000 0.00000000 0.00000000 -0.01139600 +Ge 0.00000000 0.00000000 22.39684000 0.00000000 0.00000000 0.10904900 +Ge 1.40607000 1.40607000 18.01705000 -0.00000000 0.00000000 -0.13809200 +Ge 1.40607000 1.40607000 23.87683000 -0.00000000 0.00000000 -0.06367700 +Ge 8.43343000 2.81511000 16.54441000 0.00000000 0.00000000 -0.01139600 +Ge 1.40755000 4.21672000 15.07236000 0.00000000 0.00000000 0.02811600 +Ge 9.84247000 9.84247000 18.01705000 0.00000000 0.00000000 -0.13809200 +Ge 9.84247000 9.84247000 23.87683000 0.00000000 -0.00000000 -0.06367700 +Ge 2.81065000 0.00149000 13.60148000 0.00000000 -0.00000000 -0.03378200 +Ge 2.81362000 5.62278000 25.34558000 -0.00000000 -0.00000000 0.00767500 +Ge 4.21969000 7.02885000 15.07236000 0.00000000 -0.00000000 0.02811600 +Ge 4.21969000 7.02885000 20.93024000 -0.00000000 -0.00000000 0.06881000 +Ge 4.21969000 7.02885000 26.82043000 0.00000000 0.00000000 -0.04973100 +Ge 5.62576000 8.43492000 13.60148000 -0.00000000 -0.00000000 -0.03378200 +Ge 5.62576000 8.43492000 19.47254000 0.00000000 -0.00000000 0.01825000 +Ge 5.62576000 8.43492000 25.34558000 0.00000000 -0.00000000 0.00767500 +Ge 2.81362000 5.62278000 19.47254000 -0.00000000 -0.00000000 0.01825000 +Ge 7.03182000 9.84099000 15.07236000 -0.00000000 -0.00000000 0.02811600 +Ge 7.03182000 9.84099000 26.82043000 -0.00000000 -0.00000000 -0.04973100 +Ge 5.62427000 5.62427000 16.54441000 -0.00000000 -0.00000000 -0.01139600 +Ge 5.62427000 5.62427000 22.39684000 -0.00000000 -0.00000000 0.10904900 +Ge 7.03034000 7.03034000 18.01705000 -0.00000000 -0.00000000 -0.13809200 +Ge 7.03034000 7.03034000 23.87683000 -0.00000000 -0.00000000 -0.06367700 +Ge 2.81511000 8.43343000 16.54441000 -0.00000000 -0.00000000 -0.01139600 +Ge 2.81511000 8.43343000 22.39684000 -0.00000000 -0.00000000 0.10904900 +Ge 7.03182000 9.84099000 20.93024000 0.00000000 0.00000000 0.06881000 +Ge 2.81362000 5.62278000 13.60148000 -0.00000000 -0.00000000 -0.03378200 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0.00000000 -0.01139600 +Ge 5.62130000 0.00297000 22.39684000 0.00000000 -0.00000000 0.10904900 +Ge 7.02737000 1.40904000 18.01705000 0.00000000 0.00000000 -0.13809200 +Ge 7.02737000 1.40904000 23.87683000 -0.00000000 -0.00000000 -0.06367700 +Ge 2.81214000 2.81214000 16.54441000 -0.00000000 -0.00000000 -0.01139600 +Ge 2.81214000 2.81214000 22.39684000 -0.00000000 -0.00000000 0.10904900 +Ge 8.43195000 0.00446000 13.60148000 0.00000000 0.00000000 -0.03378200 +Ge 4.22117000 9.83950000 18.01705000 0.00000000 0.00000000 -0.13809200 +Si 0.00000000 0.00000000 0.15283000 0.00000000 -0.00000000 0.03101300 +Si 5.62576000 8.43492000 8.19616000 0.00000000 0.00000000 -0.03335300 +Si 0.00297000 5.62130000 5.50144000 0.00000000 0.00000000 0.10494000 +Si 0.00297000 5.62130000 10.86645000 0.00000000 0.00000000 -0.00829300 +Si 1.40904000 7.02737000 1.48496000 0.00000000 0.00000000 -0.06179700 +Si 1.40904000 7.02737000 6.86157000 0.00000000 0.00000000 -0.19295300 +Si 1.40904000 7.02737000 12.19483000 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0.00000000 0.00000000 0.03012200 +Si 0.00149000 2.81065000 8.19616000 0.00000000 0.00000000 -0.03335300 +Si 0.00000000 0.00000000 5.50144000 -0.00000000 0.00000000 0.10494000 +Si 0.00000000 0.00000000 10.86645000 0.00000000 0.00000000 -0.00829300 +Si 1.40607000 1.40607000 1.48496000 -0.00000000 0.00000000 -0.06179700 +Si 1.40607000 1.40607000 6.86157000 0.00000000 0.00000000 -0.19295300 +Si 1.40607000 1.40607000 12.19483000 -0.00000000 0.00000000 0.04707900 +Si 2.81214000 2.81214000 0.15283000 -0.00000000 0.00000000 0.03101300 +Si 2.81214000 2.81214000 5.50144000 -0.00000000 0.00000000 0.10494000 +Si 1.40755000 4.21672000 4.15635000 0.00000000 0.00000000 0.04254600 +Si 2.81214000 2.81214000 10.86645000 0.00000000 0.00000000 -0.00829300 +Si 4.21820000 4.21820000 6.86157000 -0.00000000 0.00000000 -0.19295300 +Si 4.21820000 4.21820000 12.19483000 -0.00000000 0.00000000 0.04707900 +Si 2.81065000 0.00149000 2.81456000 0.00000000 -0.00000000 0.10547300 +Si 2.81065000 0.00149000 8.19616000 0.00000000 0.00000000 -0.03335300 +Si 4.21672000 1.40755000 4.15635000 0.00000000 0.00000000 0.04254600 +Si 4.21672000 1.40755000 9.52782000 0.00000000 -0.00000000 0.03012200 +Si 0.00149000 2.81065000 2.81456000 0.00000000 0.00000000 0.10547300 +Si 4.21820000 4.21820000 1.48496000 -0.00000000 0.00000000 -0.06179700 +Si 7.03182000 9.84099000 4.15635000 0.00000000 0.00000000 0.04254600 +Si 1.41052000 9.83802000 4.15635000 0.00000000 0.00000000 0.04254600 +Si 5.62130000 0.00297000 0.15283000 -0.00000000 -0.00000000 0.03101300 +Si 5.62427000 5.62427000 5.50144000 0.00000000 0.00000000 0.10494000 +Si 5.62427000 5.62427000 10.86645000 0.00000000 -0.00000000 -0.00829300 +Si 7.03034000 7.03034000 1.48496000 0.00000000 0.00000000 -0.06179700 +Si 7.03034000 7.03034000 6.86157000 -0.00000000 0.00000000 -0.19295300 +Si 7.03034000 7.03034000 12.19483000 0.00000000 0.00000000 0.04707900 +Si 8.43641000 8.43641000 0.15283000 -0.00000000 0.00000000 0.03101300 +Si 8.43641000 8.43641000 5.50144000 0.00000000 0.00000000 0.10494000 +Si 5.62427000 5.62427000 0.15283000 -0.00000000 -0.00000000 0.03101300 +Si 8.43641000 8.43641000 10.86645000 -0.00000000 0.00000000 -0.00829300 +Si 9.84247000 9.84247000 6.86157000 -0.00000000 -0.00000000 -0.19295300 +Si 9.84247000 9.84247000 12.19483000 0.00000000 -0.00000000 0.04707900 +Si 8.43492000 5.62576000 2.81456000 -0.00000000 0.00000000 0.10547300 +Si 8.43492000 5.62576000 8.19616000 0.00000000 0.00000000 -0.03335300 +Si 9.84099000 7.03182000 4.15635000 0.00000000 0.00000000 0.04254600 +Si 9.84099000 7.03182000 9.52782000 -0.00000000 0.00000000 0.03012200 +Si 5.62576000 8.43492000 2.81456000 0.00000000 -0.00000000 0.10547300 +Si 9.84247000 9.84247000 1.48496000 0.00000000 0.00000000 -0.06179700 +Si 1.41052000 9.83802000 9.52782000 0.00000000 -0.00000000 0.03012200 +Si 7.02885000 4.21969000 9.52782000 -0.00000000 0.00000000 0.03012200 +Si 5.62278000 2.81362000 8.19616000 0.00000000 0.00000000 -0.03335300 +Si 5.62130000 0.00297000 5.50144000 0.00000000 0.00000000 0.10494000 +Si 5.62724000 11.24557000 10.86645000 0.00000000 0.00000000 -0.00829300 +Si 7.02737000 1.40904000 1.48496000 0.00000000 0.00000000 -0.06179700 +Si 7.02737000 1.40904000 6.86157000 -0.00000000 0.00000000 -0.19295300 +Si 7.02737000 1.40904000 12.19483000 0.00000000 -0.00000000 0.04707900 +Si 8.43343000 2.81511000 0.15283000 0.00000000 0.00000000 0.03101300 +Si 8.43343000 2.81511000 5.50144000 0.00000000 0.00000000 0.10494000 +Si 7.02885000 4.21969000 4.15635000 0.00000000 0.00000000 0.04254600 +Si 8.43343000 2.81511000 10.86645000 0.00000000 0.00000000 -0.00829300 +Si 9.83950000 4.22117000 6.86157000 -0.00000000 0.00000000 -0.19295300 +Si 9.83950000 4.22117000 12.19483000 0.00000000 0.00000000 0.04707900 +Si 8.43195000 0.00446000 2.81456000 -0.00000000 -0.00000000 0.10547300 +Si 8.43195000 0.00446000 8.19616000 0.00000000 0.00000000 -0.03335300 +Si 9.83802000 1.41052000 4.15635000 0.00000000 0.00000000 0.04254600 +Si 9.83802000 1.41052000 9.52782000 0.00000000 0.00000000 0.03012200 +Si 5.62278000 2.81362000 2.81456000 -0.00000000 0.00000000 0.10547300 +Si 9.83950000 4.22117000 1.48496000 0.00000000 0.00000000 -0.06179700 +Si 7.03182000 9.84099000 9.52782000 -0.00000000 0.00000000 0.03012200 +160 +Lattice="11.236751134 0.001209178 0.0 0.001209178 11.236751134 0.0 0.0 0.0 28.069604216" Properties=species:S:1:pos:R:3:forces:R:3 magmom=-7e-07 stress="0.00018944852649793457 0.00045270913991856445 -0.0 0.00045270913991856445 0.00018944852649793457 -0.0 -0.0 -0.0 -0.000752888279818794" free_energy=-790.54653406 energy=-790.5464473 pbc="T T T" +Ge 4.21484000 9.83261000 23.88203000 -0.00000000 0.00000000 -0.02320800 +Ge 8.42817000 5.61928000 19.47578000 0.00000000 -0.00000000 0.00368700 +Ge 8.42817000 5.61928000 25.35262000 -0.00000000 -0.00000000 -0.00396500 +Ge 9.83291000 7.02403000 15.07350000 0.00000000 -0.00000000 0.00688000 +Ge 9.83291000 7.02403000 20.93698000 0.00000000 0.00000000 0.05897600 +Ge 9.83291000 7.02403000 26.82817000 0.00000000 0.00000000 -0.04349000 +Ge 0.00091000 8.42756000 13.59973000 -0.00000000 -0.00000000 -0.01983400 +Ge 0.00091000 8.42756000 19.47578000 0.00000000 -0.00000000 0.00368700 +Ge 8.42817000 5.61928000 13.59973000 -0.00000000 -0.00000000 -0.01983400 +Ge 0.00091000 8.42756000 25.35262000 0.00000000 -0.00000000 -0.00396500 +Ge 1.40565000 9.83231000 20.93698000 -0.00000000 -0.00000000 0.05897600 +Ge 1.40565000 9.83231000 26.82817000 -0.00000000 -0.00000000 -0.04349000 +Ge 11.23736000 5.61958000 16.54428000 -0.00000000 -0.00000000 -0.01899500 +Ge 11.23736000 5.61958000 22.40540000 0.00000000 0.00000000 0.06696200 +Ge 1.40535000 7.02312000 18.01537000 -0.00000000 -0.00000000 -0.08419700 +Ge 1.40535000 7.02312000 23.88203000 -0.00000000 0.00000000 -0.02320800 +Ge 8.42847000 8.42847000 16.54428000 0.00000000 -0.00000000 -0.01899500 +Ge 1.40565000 9.83231000 15.07350000 0.00000000 0.00000000 0.00688000 +Ge 8.42847000 8.42847000 22.40540000 -0.00000000 -0.00000000 0.06696200 +Ge 9.83261000 4.21484000 23.88203000 -0.00000000 -0.00000000 -0.02320800 +Ge 8.42787000 2.81009000 22.40540000 -0.00000000 -0.00000000 0.06696200 +Ge 8.42756000 0.00091000 19.47578000 -0.00000000 0.00000000 0.00368700 +Ge 8.42756000 0.00091000 25.35262000 -0.00000000 0.00000000 -0.00396500 +Ge 9.83231000 1.40565000 15.07350000 -0.00000000 -0.00000000 0.00688000 +Ge 9.83231000 1.40565000 20.93698000 0.00000000 0.00000000 0.05897600 +Ge 9.83231000 1.40565000 26.82817000 0.00000000 0.00000000 -0.04349000 +Ge 11.23705000 2.81040000 13.59973000 0.00000000 -0.00000000 -0.01983400 +Ge 0.00030000 2.80919000 19.47578000 0.00000000 -0.00000000 0.00368700 +Ge 9.83261000 4.21484000 18.01537000 0.00000000 -0.00000000 -0.08419700 +Ge 0.00030000 2.80919000 25.35262000 0.00000000 -0.00000000 -0.00396500 +Ge 1.40505000 4.21393000 20.93698000 -0.00000000 -0.00000000 0.05897600 +Ge 1.40505000 4.21393000 26.82817000 -0.00000000 -0.00000000 -0.04349000 +Ge 0.00000000 0.00000000 16.54428000 -0.00000000 -0.00000000 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2.80741000 2.83278000 0.00000000 -0.00000000 0.02300500 +Si 9.82856000 4.21088000 1.49302000 0.00000000 -0.00000000 0.02088300 +Si 7.01925000 9.82809000 9.53947000 -0.00000000 -0.00000000 -0.03567700 +160 +Lattice="11.231384486 -0.002695014 0.0 -0.002695014 11.231384486 0.0 0.0 0.0 28.112944262" Properties=species:S:1:pos:R:3:forces:R:3 magmom=-2e-07 stress="0.00012434334480584627 6.438116663348581e-05 -0.0 6.438116663348581e-05 0.00012434334480584627 -0.0 -0.0 -0.0 0.00020898445006194917" free_energy=-790.57048877 energy=-790.57035703 pbc="T T T" +Ge 4.20941000 9.82645000 23.92371000 0.00000000 -0.00000000 0.00975600 +Ge 8.42219000 5.61367000 19.50498000 0.00000000 0.00000000 0.00566700 +Ge 8.42219000 5.61367000 25.39539000 0.00000000 -0.00000000 -0.00474200 +Ge 9.82578000 7.01726000 15.09151000 -0.00000000 -0.00000000 -0.01221100 +Ge 9.82578000 7.01726000 20.97837000 0.00000000 -0.00000000 -0.00273800 +Ge 9.82578000 7.01726000 26.87195000 -0.00000000 -0.00000000 -0.01450900 +Ge 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22.45028000 -0.00000000 0.00000000 0.00922000 +Ge 1.40359000 1.40359000 18.03329000 0.00000000 0.00000000 0.00262800 +Ge 1.40359000 1.40359000 23.92371000 0.00000000 -0.00000000 0.00975600 +Ge 8.42286000 2.80582000 16.56173000 -0.00000000 0.00000000 -0.01325600 +Ge 1.40291000 4.21143000 15.09151000 -0.00000000 0.00000000 -0.01221100 +Ge 9.82510000 9.82510000 18.03329000 -0.00000000 -0.00000000 0.00262800 +Ge 9.82510000 9.82510000 23.92371000 -0.00000000 0.00000000 0.00975600 +Ge 2.80785000 -0.00067000 13.61413000 0.00000000 0.00000000 0.01370400 +Ge 2.80650000 5.61502000 25.39539000 0.00000000 0.00000000 -0.00474200 +Ge 4.21008000 7.01860000 15.09151000 0.00000000 -0.00000000 -0.01221100 +Ge 4.21008000 7.01860000 20.97837000 0.00000000 0.00000000 -0.00273800 +Ge 4.21008000 7.01860000 26.87195000 0.00000000 -0.00000000 -0.01450900 +Ge 5.61367000 8.42219000 13.61413000 -0.00000000 0.00000000 0.01370400 +Ge 5.61367000 8.42219000 19.50498000 0.00000000 0.00000000 0.00566700 +Ge 5.61367000 8.42219000 25.39539000 0.00000000 0.00000000 -0.00474200 +Ge 2.80650000 5.61502000 19.50498000 -0.00000000 0.00000000 0.00566700 +Ge 7.01726000 9.82578000 15.09151000 -0.00000000 0.00000000 -0.01221100 +Ge 7.01726000 9.82578000 26.87195000 -0.00000000 0.00000000 -0.01450900 +Ge 5.61434000 5.61434000 16.56173000 -0.00000000 0.00000000 -0.01325600 +Ge 5.61434000 5.61434000 22.45028000 -0.00000000 -0.00000000 0.00922000 +Ge 7.01793000 7.01793000 18.03329000 0.00000000 -0.00000000 0.00262800 +Ge 7.01793000 7.01793000 23.92371000 0.00000000 -0.00000000 0.00975600 +Ge 2.80582000 8.42286000 16.56173000 0.00000000 -0.00000000 -0.01325600 +Ge 2.80582000 8.42286000 22.45028000 -0.00000000 -0.00000000 0.00922000 +Ge 7.01726000 9.82578000 20.97837000 -0.00000000 -0.00000000 -0.00273800 +Ge 2.80650000 5.61502000 13.61413000 -0.00000000 0.00000000 0.01370400 +Ge 4.21076000 4.21076000 23.92371000 -0.00000000 -0.00000000 0.00975600 +Ge 4.21076000 4.21076000 18.03329000 0.00000000 0.00000000 0.00262800 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8.42152000 8.42152000 10.87667000 -0.00000000 0.00000000 0.01015700 +Si 9.82510000 9.82510000 6.85630000 -0.00000000 0.00000000 0.00842500 +Si 9.82510000 9.82510000 12.21108000 -0.00000000 0.00000000 -0.00056700 +Si 8.42219000 5.61367000 2.83434000 -0.00000000 0.00000000 0.01627800 +Si 8.42219000 5.61367000 8.19723000 -0.00000000 0.00000000 -0.00987200 +Si 9.82578000 7.01726000 4.17577000 -0.00000000 0.00000000 0.00211700 +Si 9.82578000 7.01726000 9.53805000 -0.00000000 0.00000000 -0.01930700 +Si 5.61367000 8.42219000 2.83434000 -0.00000000 0.00000000 0.01627800 +Si 9.82510000 9.82510000 1.49455000 -0.00000000 -0.00000000 0.00758300 +Si 1.40156000 9.82712000 9.53805000 -0.00000000 0.00000000 -0.01930700 +Si 7.01860000 4.21008000 9.53805000 -0.00000000 0.00000000 -0.01930700 +Si 5.61502000 2.80650000 8.19723000 -0.00000000 0.00000000 -0.00987200 +Si 5.61300000 11.23004000 5.51628000 -0.00000000 0.00000000 -0.00606500 +Si 5.61300000 11.23004000 10.87667000 -0.00000000 0.00000000 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0.00000000 0.01627800 +Si 9.82645000 4.20941000 1.49455000 -0.00000000 -0.00000000 0.00758300 +Si 7.01726000 9.82578000 9.53805000 -0.00000000 0.00000000 -0.01930700 +160 +Lattice="11.22994659 -0.003243175 0.0 -0.003243175 11.22994659 0.0 0.0 0.0 28.113295017" Properties=species:S:1:pos:R:3:forces:R:3 magmom=-1e-07 stress="-1.64775840923318e-05 -3.058339471682796e-07 -0.0 -3.058339471682796e-07 -1.64775840923318e-05 -0.0 -0.0 -0.0 0.0001389110271056578" free_energy=-790.57116216 energy=-790.57101753 pbc="T T T" +Ge 4.20839000 9.82499000 23.92477000 0.00000000 -0.00000000 0.00450700 +Ge 8.42084000 5.61254000 19.50529000 -0.00000000 0.00000000 0.00437000 +Ge 8.42084000 5.61254000 25.39561000 -0.00000000 0.00000000 -0.00467500 +Ge 9.82418000 7.01588000 15.09061000 0.00000000 -0.00000000 0.00120000 +Ge 9.82418000 7.01588000 20.97916000 -0.00000000 -0.00000000 -0.00341700 +Ge 9.82418000 7.01588000 26.87143000 0.00000000 -0.00000000 -0.00353800 +Ge -0.00243000 8.42246000 13.61480000 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1.40176000 12.21048000 -0.00000000 0.00000000 -0.00326900 +Si 8.42178000 2.80513000 0.16115000 -0.00000000 0.00000000 0.00215800 +Si 8.42178000 2.80513000 5.51550000 -0.00000000 0.00000000 0.00197600 +Si 7.01761000 4.20929000 4.17634000 -0.00000000 -0.00000000 0.00095100 +Si 8.42178000 2.80513000 10.87597000 -0.00000000 0.00000000 -0.00268800 +Si 9.82514000 4.20849000 6.85554000 -0.00000000 0.00000000 0.00019000 +Si 9.82514000 4.20849000 12.21048000 -0.00000000 0.00000000 -0.00326900 +Si 8.42258000 -0.00240000 2.83605000 -0.00000000 0.00000000 0.00160900 +Si 8.42258000 -0.00240000 8.19496000 -0.00000000 0.00000000 -0.00118400 +Si 9.82594000 1.40096000 4.17634000 -0.00000000 -0.00000000 0.00095100 +Si 9.82594000 1.40096000 9.53544000 -0.00000000 0.00000000 -0.00179700 +Si 5.61425000 2.80593000 2.83605000 -0.00000000 0.00000000 0.00160900 +Si 9.82514000 4.20849000 1.49573000 -0.00000000 0.00000000 0.00053800 +Si 7.01601000 9.82434000 9.53544000 -0.00000000 0.00000000 -0.00179700 +160 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0.00052400 0.00052400 -0.00105500 +Si 4.03357000 1.26357000 8.75115000 -0.00312200 -0.00312200 0.00160800 +Si 2.64884000 2.64885000 5.08046000 -0.00154900 -0.00154900 0.00439800 +Si 1.26196000 1.26196000 11.20187000 -0.00411600 -0.00411600 -0.00401400 +Si 1.26383000 1.26383000 6.30332000 -0.00104500 -0.00104500 0.00166100 +Si 1.26220000 1.26220000 1.40607000 0.00009900 0.00009900 0.00586300 +Si 10.95718000 10.95718000 9.97804000 0.00052400 0.00052400 -0.00105500 +Si 10.95884000 10.95884000 5.08046000 -0.00154900 -0.00154900 0.00439800 +Si 10.95695000 10.95695000 0.18233000 -0.00369300 -0.00369300 0.00702900 +Si 6.80365000 9.57365000 3.85845000 -0.00059600 -0.00059600 -0.00724800 +Si 2.64695000 2.64695000 0.18233000 -0.00369300 -0.00369300 0.00702900 +Si 10.95857000 2.64857000 2.63346000 -0.00306300 -0.00306300 -0.00695900 +Si 10.95865000 2.64865000 7.52603000 -0.00053300 -0.00053300 0.00236200 +Si 1.26365000 4.03365000 3.85845000 -0.00059600 -0.00059600 -0.00724800 +Si 10.95857000 8.18857000 2.63346000 -0.00306300 -0.00306300 -0.00695900 +Si 4.03357000 6.80357000 8.75115000 -0.00312200 -0.00312200 0.00160800 +Si 4.03365000 6.80365000 3.85845000 -0.00059600 -0.00059600 -0.00724800 +Si 2.64865000 5.41865000 7.52603000 -0.00053300 -0.00053300 0.00236200 +Si 2.64857000 5.41857000 2.63346000 -0.00306300 -0.00306300 -0.00695900 +Si 4.03196000 9.57196000 11.20187000 -0.00411600 -0.00411600 -0.00401400 +Si 4.03383000 9.57383000 6.30332000 -0.00104500 -0.00104500 0.00166100 +Si 4.03220000 9.57220000 1.40607000 0.00009900 0.00009900 0.00586300 +Si 2.64718000 8.18719000 9.97804000 0.00052400 0.00052400 -0.00105500 +Si 2.64884000 8.18884000 5.08046000 -0.00154900 -0.00154900 0.00439800 +Si 2.64695000 8.18695000 0.18233000 -0.00369300 -0.00369300 0.00702900 +Si 1.26196000 6.80196000 11.20187000 -0.00411600 -0.00411600 -0.00401400 +Si 1.26383000 6.80383000 6.30332000 -0.00104500 -0.00104500 0.00166100 +Si 1.26221000 6.80220000 1.40607000 0.00009900 0.00009900 0.00586300 +Si 10.95718000 5.41718000 9.97804000 0.00052400 0.00052400 -0.00105500 +Si 10.95884000 5.41884000 5.08046000 -0.00154900 -0.00154900 0.00439800 +Si 1.26357000 4.03357000 8.75115000 -0.00312200 -0.00312200 0.00160800 +Si 1.26365000 9.57365000 3.85845000 -0.00059600 -0.00059600 -0.00724800 +Si 6.80357000 9.57357000 8.75115000 -0.00312200 -0.00312200 0.00160800 +160 +Lattice="11.660067244 -0.009876583 4.83e-07 -0.009876583 11.660067244 4.83e-07 1.127e-06 1.127e-06 27.885005272" Properties=species:S:1:pos:R:3:forces:R:3 magmom=6.2e-06 stress="0.03301310187237005 -0.00016268493536614713 -1.4355470989531496e-07 -0.00016268493536614713 0.03301310187237005 -1.4355470989531496e-07 -1.4355470989531496e-07 -1.4355470989531496e-07 0.013784678738460345" free_energy=-785.88055683 energy=-785.88013919 pbc="T T T" +Ge 11.52546000 2.77300000 13.47899000 0.00352700 0.00352700 0.03470800 +Ge 5.68559000 5.68559000 22.28307000 0.00117700 0.00117700 0.02907300 +Ge 5.68596000 5.68596000 16.41434000 0.00731700 0.00731700 0.01670300 +Ge 10.05972000 4.22475000 23.75366000 0.00731700 0.00731700 -0.01587800 +Ge 10.05934000 4.22437000 17.88493000 0.00119200 0.00119200 -0.02847400 +Ge 8.60307000 2.76810000 22.28307000 0.00117700 0.00117700 0.02907300 +Ge 8.60345000 2.76847000 16.41434000 0.00731700 0.00731700 0.01670300 +Ge 10.06424000 7.14675000 26.68923000 0.00349100 0.00349100 -0.03538300 +Ge 7.14186000 7.14186000 17.88493000 0.00119200 0.00119200 -0.02847400 +Ge 10.05761000 7.14013000 20.81974000 0.00152300 0.00152300 -0.02863200 +Ge 8.60739000 5.68991000 25.21561000 -0.00572100 -0.00572100 0.03548600 +Ge 8.60134000 5.68385000 19.34836000 0.00152900 0.00152900 0.02805300 +Ge 8.60798000 5.69049000 13.47900000 0.00352700 0.00352700 0.03470800 +Ge 7.15169000 4.23421000 26.68923000 0.00349100 0.00349100 -0.03538300 +Ge 7.14507000 4.22758000 20.81974000 0.00152300 0.00152300 -0.02863200 +Ge 7.15113000 4.23365000 14.95252000 -0.00579400 -0.00579400 -0.03568800 +Ge 5.69484000 2.77736000 25.21561000 -0.00572100 -0.00572100 0.03548600 +Ge 10.06368000 7.14620000 14.95252000 -0.00579400 -0.00579400 -0.03568800 +Ge 7.14224000 7.14224000 23.75366000 0.00731700 0.00731700 -0.01587800 +Ge 5.69049000 8.60797000 13.47899000 0.00352700 0.00352700 0.03470800 +Ge 5.68385000 8.60134000 19.34836000 0.00152900 0.00152900 0.02805300 +Ge 7.14679000 1.31182000 17.88493000 0.00119200 0.00119200 -0.02847400 +Ge 5.68065000 11.51562000 22.28307000 0.00117700 0.00117700 0.02907300 +Ge 5.68102000 11.51599000 16.41435000 0.00731700 0.00731700 0.01670300 +Ge 10.05478000 10.05479000 23.75366000 0.00731700 0.00731700 -0.01587800 +Ge 10.05440000 10.05440000 17.88493000 0.00119200 0.00119200 -0.02847400 +Ge 8.59814000 8.59814000 22.28307000 0.00117700 0.00117700 0.02907300 +Ge 8.59851000 8.59851000 16.41435000 0.00731700 0.00731700 0.01670300 +Ge 10.06918000 1.31672000 26.68923000 0.00349100 0.00349100 -0.03538300 +Ge 10.06255000 1.31009000 20.81974000 0.00152300 0.00152300 -0.02863200 +Ge 10.06862000 1.31616000 14.95252000 -0.00579400 -0.00579400 -0.03568800 +Ge 8.60245000 11.51994000 25.21561000 -0.00572100 -0.00572100 0.03548600 +Ge 8.59640000 11.51389000 19.34836000 0.00152900 0.00152900 0.02805300 +Ge 8.60304000 11.52052000 13.47899000 0.00352700 0.00352700 0.03470800 +Ge 7.14676000 10.06424000 26.68923000 0.00349100 0.00349100 -0.03538300 +Ge 7.14013000 10.05762000 20.81974000 0.00152300 0.00152300 -0.02863200 +Ge 7.14619000 10.06368000 14.95252000 -0.00579400 -0.00579400 -0.03568800 +Ge 5.68991000 8.60739000 25.21561000 -0.00572100 -0.00572100 0.03548600 +Ge 5.68879000 2.77131000 19.34836000 0.00152900 0.00152900 0.02805300 +Ge 5.69543000 2.77794000 13.47899000 0.00352700 0.00352700 0.03470800 +Ge 7.14718000 1.31220000 23.75366000 0.00731700 0.00731700 -0.01587800 +Ge 1.31676000 1.31676000 17.88493000 0.00119200 0.00119200 -0.02847400 +Ge 11.51599000 5.68102000 16.41435000 0.00731700 0.00731700 0.01670300 +Ge 4.22969000 4.22969000 23.75365000 0.00731700 0.00731700 -0.01587800 +Ge 4.22931000 4.22931000 17.88493000 0.00119200 0.00119200 -0.02847400 +Ge 2.77304000 2.77304000 22.28307000 0.00117700 0.00117700 0.02907300 +Ge 2.77341000 2.77341000 16.41434000 0.00731700 0.00731700 0.01670300 +Ge 4.23421000 7.15169000 26.68923000 0.00349100 0.00349100 -0.03538300 +Ge 4.23365000 7.15113000 14.95251000 -0.00579400 -0.00579400 -0.03568800 +Ge 11.51562000 5.68065000 22.28307000 0.00117700 0.00117700 0.02907300 +Ge 2.77736000 5.69484000 25.21561000 -0.00572100 -0.00572100 0.03548600 +Ge 2.77794000 5.69543000 13.47899000 0.00352700 0.00352700 0.03470800 +Ge 1.32166000 4.23915000 26.68923000 0.00349100 0.00349100 -0.03538300 +Ge 1.31503000 4.23252000 20.81974000 0.00152300 0.00152300 -0.02863200 +Ge 1.32110000 4.23859000 14.95252000 -0.00579400 -0.00579400 -0.03568800 +Ge 11.52488000 2.77242000 25.21561000 -0.00572100 -0.00572100 0.03548600 +Ge 11.51883000 2.76637000 19.34836000 0.00152900 0.00152900 0.02805300 +Ge 1.31714000 1.31714000 23.75366000 0.00731700 0.00731700 -0.01587800 +Ge 2.77131000 5.68879000 19.34836000 0.00152900 0.00152900 0.02805300 +Ge 1.31182000 7.14679000 17.88493000 0.00119200 0.00119200 -0.02847400 +Ge 4.22758000 7.14507000 20.81974000 0.00152300 0.00152300 -0.02863200 +Ge 11.52052000 8.60304000 13.47899000 0.00352700 0.00352700 0.03470800 +Ge 1.31220000 7.14718000 23.75366000 0.00731700 0.00731700 -0.01587800 +Ge 11.51106000 11.51106000 16.41435000 0.00731700 0.00731700 0.01670300 +Ge 4.22475000 10.05972000 23.75366000 0.00731700 0.00731700 -0.01587800 +Ge 4.22437000 10.05934000 17.88493000 0.00119200 0.00119200 -0.02847400 +Ge 2.76810000 8.60307000 22.28307000 0.00117700 0.00117700 0.02907300 +Ge 2.76847000 8.60345000 16.41434000 0.00731700 0.00731700 0.01670300 +Ge 4.23252000 1.31503000 20.81974000 0.00152300 0.00152300 -0.02863200 +Ge 4.23859000 1.32110000 14.95252000 -0.00579400 -0.00579400 -0.03568800 +Ge 4.23915000 1.32166000 26.68923000 0.00349100 0.00349100 -0.03538300 +Ge 11.51068000 11.51068000 22.28307000 0.00117700 0.00117700 0.02907300 +Ge 2.76637000 11.51883000 19.34836000 0.00152900 0.00152900 0.02805300 +Ge 2.77300000 11.52546000 13.47899000 0.00352700 0.00352700 0.03470800 +Ge 1.31672000 10.06918000 26.68923000 0.00349100 0.00349100 -0.03538300 +Ge 1.31010000 10.06255000 20.81974000 0.00152300 0.00152300 -0.02863200 +Ge 1.31616000 10.06862000 14.95252000 -0.00579400 -0.00579400 -0.03568800 +Ge 11.51994000 8.60245000 25.21561000 -0.00572100 -0.00572100 0.03548600 +Ge 11.51389000 8.59640000 19.34836000 0.00152900 0.00152900 0.02805300 +Ge 2.77242000 11.52488000 25.21561000 -0.00572100 -0.00572100 0.03548600 +Si 10.06927000 4.23430000 12.08611000 -0.00395000 -0.00395000 -0.00195600 +Si 5.69973000 2.78224000 2.84102000 -0.00275300 -0.00275300 -0.01190600 +Si 10.07349000 1.32103000 9.44218000 -0.00272600 -0.00272600 0.01108300 +Si 10.07370000 1.32125000 4.16272000 -0.00085700 -0.00085700 0.02507500 +Si 8.60755000 11.52504000 8.12038000 -0.00084900 -0.00084900 -0.02546800 +Si 8.60734000 11.52483000 2.84102000 -0.00275300 -0.00275300 -0.01190600 +Si 10.07139000 4.23642000 6.80109000 -0.00103500 -0.00103500 0.04128500 +Si 5.69269000 11.52766000 5.48183000 -0.00092200 -0.00092200 -0.04007700 +Si 8.61347000 2.77850000 10.76581000 0.00075200 0.00075200 0.00045400 +Si 8.61511000 2.78014000 5.48182000 -0.00092200 -0.00092200 -0.04007700 +Si 8.61301000 2.77804000 0.19709000 -0.00405400 -0.00405400 0.00197700 +Si 7.15673000 1.32175000 12.08611000 -0.00395000 -0.00395000 -0.00195600 +Si 7.15885000 1.32387000 6.80109000 -0.00103500 -0.00103500 0.04128500 +Si 7.15720000 1.32223000 1.51739000 0.00083500 0.00083500 -0.00043700 +Si 5.69105000 11.52602000 10.76581000 0.00075200 0.00075200 0.00045400 +Si 5.69994000 2.78245000 8.12038000 -0.00084900 -0.00084900 -0.02546800 +Si 10.06975000 4.23477000 1.51739000 0.00083500 0.00083500 -0.00043700 +Si 7.15622000 4.23873000 4.16272000 -0.00085700 -0.00085700 0.02507500 +Si 5.69500000 8.61249000 8.12038000 -0.00084900 -0.00084900 -0.02546800 +Si 5.69552000 5.69552000 0.19709000 -0.00405400 -0.00405400 0.00197700 +Si 5.69058000 11.52556000 0.19709000 -0.00405400 -0.00405400 0.00197700 +Si 5.69479000 8.61228000 2.84102000 -0.00275300 -0.00275300 -0.01190600 +Si 10.06855000 7.15106000 9.44218000 -0.00272600 -0.00272600 0.01108300 +Si 10.06876000 7.15128000 4.16272000 -0.00085700 -0.00085700 0.02507500 +Si 8.61249000 5.69500000 8.12038000 -0.00084900 -0.00084900 -0.02546800 +Si 8.61228000 5.69479000 2.84102000 -0.00275300 -0.00275300 -0.01190600 +Si 10.06433000 10.06433000 12.08611000 -0.00395000 -0.00395000 -0.00195600 +Si 10.06645000 10.06646000 6.80109000 -0.00103500 -0.00103500 0.04128500 +Si 10.06481000 10.06481000 1.51739000 0.00083500 0.00083500 -0.00043700 +Si 8.60854000 8.60853000 10.76581000 0.00075200 0.00075200 0.00045400 +Si 8.61018000 8.61017000 5.48182000 -0.00092200 -0.00092200 -0.04007700 +Si 8.60807000 8.60807000 0.19709000 -0.00405400 -0.00405400 0.00197700 +Si 7.15179000 7.15179000 12.08611000 -0.00395000 -0.00395000 -0.00195600 +Si 7.15391000 7.15391000 6.80109000 -0.00103500 -0.00103500 0.04128500 +Si 7.15226000 7.15226000 1.51739000 0.00083500 0.00083500 -0.00043700 +Si 5.69599000 5.69599000 10.76581000 0.00075200 0.00075200 0.00045400 +Si 5.69763000 5.69763000 5.48182000 -0.00092200 -0.00092200 -0.04007700 +Si 7.15600000 4.23851000 9.44218000 -0.00272600 -0.00272600 0.01108300 +Si 1.32103000 10.07349000 9.44218000 -0.00272600 -0.00272600 0.01108300 +Si 11.52556000 5.69058000 0.19709000 -0.00405400 -0.00405400 0.00197700 +Si 11.52504000 8.60755000 8.12038000 -0.00084900 -0.00084900 -0.02546800 +Si 4.24367000 1.32618000 4.16272000 -0.00085700 -0.00085700 0.02507500 +Si 2.77752000 11.52997000 8.12038000 -0.00084900 -0.00084900 -0.02546800 +Si 2.77731000 11.52976000 2.84102000 -0.00275300 -0.00275300 -0.01190600 +Si 4.23924000 4.23924000 12.08611000 -0.00395000 -0.00395000 -0.00195600 +Si 4.24136000 4.24136000 6.80109000 -0.00103500 -0.00103500 0.04128500 +Si 4.23971000 4.23971000 1.51739000 0.00083500 0.00083500 -0.00043700 +Si 2.78344000 2.78344000 10.76581000 0.00075200 0.00075200 0.00045400 +Si 4.24345000 1.32597000 9.44218000 -0.00272600 -0.00272600 0.01108300 +Si 2.78508000 2.78508000 5.48182000 -0.00092200 -0.00092200 -0.04007700 +Si 1.32669000 1.32669000 12.08611000 -0.00395000 -0.00395000 -0.00195600 +Si 1.32881000 1.32881000 6.80109000 -0.00103500 -0.00103500 0.04128500 +Si 1.32716000 1.32716000 1.51739000 0.00083500 0.00083500 -0.00043700 +Si 11.52108000 11.52108000 10.76581000 0.00075200 0.00075200 0.00045400 +Si 11.52272000 11.52272000 5.48183000 -0.00092200 -0.00092200 -0.04007700 +Si 11.52062000 11.52062000 0.19709000 -0.00405400 -0.00405400 0.00197700 +Si 7.15128000 10.06876000 4.16272000 -0.00085700 -0.00085700 0.02507500 +Si 2.78297000 2.78297000 0.19709000 -0.00405400 -0.00405400 0.00197700 +Si 11.52976000 2.77731000 2.84102000 -0.00275300 -0.00275300 -0.01190600 +Si 11.52997000 2.77752000 8.12038000 -0.00084900 -0.00084900 -0.02546800 +Si 1.32618000 4.24367000 4.16272000 -0.00085700 -0.00085700 0.02507500 +Si 11.52483000 8.60734000 2.84102000 -0.00275300 -0.00275300 -0.01190600 +Si 4.23851000 7.15600000 9.44218000 -0.00272600 -0.00272600 0.01108300 +Si 4.23873000 7.15622000 4.16272000 -0.00085700 -0.00085700 0.02507500 +Si 2.78246000 5.69994000 8.12038000 -0.00084900 -0.00084900 -0.02546800 +Si 2.78224000 5.69973000 2.84102000 -0.00275300 -0.00275300 -0.01190600 +Si 4.23430000 10.06927000 12.08611000 -0.00395000 -0.00395000 -0.00195600 +Si 4.23642000 10.07139000 6.80109000 -0.00103500 -0.00103500 0.04128500 +Si 4.23477000 10.06975000 1.51739000 0.00083500 0.00083500 -0.00043700 +Si 2.77850000 8.61347000 10.76581000 0.00075200 0.00075200 0.00045400 +Si 2.78014000 8.61511000 5.48182000 -0.00092200 -0.00092200 -0.04007700 +Si 2.77804000 8.61301000 0.19709000 -0.00405400 -0.00405400 0.00197700 +Si 1.32175000 7.15672000 12.08611000 -0.00395000 -0.00395000 -0.00195600 +Si 1.32387000 7.15885000 6.80109000 -0.00103500 -0.00103500 0.04128500 +Si 1.32223000 7.15720000 1.51739000 0.00083500 0.00083500 -0.00043700 +Si 11.52602000 5.69105000 10.76581000 0.00075200 0.00075200 0.00045400 +Si 11.52766000 5.69269000 5.48182000 -0.00092200 -0.00092200 -0.04007700 +Si 1.32597000 4.24345000 9.44218000 -0.00272600 -0.00272600 0.01108300 +Si 1.32124000 10.07370000 4.16272000 -0.00085700 -0.00085700 0.02507500 +Si 7.15106000 10.06855000 9.44218000 -0.00272600 -0.00272600 0.01108300 +160 +Lattice="11.445633011 -0.006225494 3.05e-07 -0.006225494 11.445633011 3.05e-07 7.1e-07 7.1e-07 27.130667757" Properties=species:S:1:pos:R:3:forces:R:3 magmom=4.66e-05 stress="0.009508396141989192 3.681866233358534e-05 -4.9932073007066075e-08 3.681866233358534e-05 0.009508396141989192 -4.9932073007066075e-08 -4.9932073007066075e-08 -4.9932073007066075e-08 -0.013166457259541606" free_energy=-789.04595867 energy=-789.04501955 pbc="T T T" +Ge 11.31430000 2.72540000 13.11435000 0.00333600 0.00333600 0.00776000 +Ge 5.58266000 5.58266000 21.68017000 0.00183900 0.00183900 -0.00576800 +Ge 5.58303000 5.58303000 15.97020000 0.00665500 0.00665500 -0.01280500 +Ge 9.87592000 4.14999000 23.11109000 0.00662800 0.00662800 0.01501100 +Ge 9.87554000 4.14961000 17.40115000 0.00181700 0.00181700 0.00732100 +Ge 8.44562000 2.71969000 21.68017000 0.00183900 0.00183900 -0.00576800 +Ge 8.44599000 2.72006000 15.97020000 0.00665500 0.00665500 -0.01280500 +Ge 9.88125000 7.01828000 25.96735000 0.00340200 0.00340200 -0.00989400 +Ge 7.01258000 7.01258000 17.40115000 0.00181700 0.00181700 0.00732100 +Ge 9.87473000 7.01177000 20.25662000 0.00187100 0.00187100 0.00852900 +Ge 8.45085000 5.58788000 24.53348000 -0.00531700 -0.00531700 0.00563900 +Ge 8.44481000 5.58184000 18.82494000 0.00187100 0.00187100 -0.01026600 +Ge 8.45133000 5.58837000 13.11435000 0.00333600 0.00333600 0.00776000 +Ge 7.02139000 4.15843000 25.96735000 0.00340200 0.00340200 -0.00989400 +Ge 7.01488000 4.15192000 20.25662000 0.00187100 0.00187100 0.00852900 +Ge 7.02093000 4.15796000 14.54808000 -0.00526900 -0.00526900 -0.00658200 +Ge 5.59099000 2.72803000 24.53348000 -0.00531700 -0.00531700 0.00563900 +Ge 9.88078000 7.01782000 14.54808000 -0.00526900 -0.00526900 -0.00658200 +Ge 7.01296000 7.01296000 23.11109000 0.00662800 0.00662800 0.01501100 +Ge 5.58837000 8.45133000 13.11435000 0.00333600 0.00333600 0.00776000 +Ge 5.58184000 8.44481000 18.82494000 0.00187100 0.00187100 -0.01026600 +Ge 7.01569000 1.28976000 17.40115000 0.00181700 0.00181700 0.00732100 +Ge 5.57954000 11.30547000 21.68017000 0.00183900 0.00183900 -0.00576800 +Ge 5.57991000 11.30584000 15.97020000 0.00665500 0.00665500 -0.01280500 +Ge 9.87281000 9.87281000 23.11109000 0.00662800 0.00662800 0.01501100 +Ge 9.87243000 9.87243000 17.40115000 0.00181700 0.00181700 0.00732100 +Ge 8.44251000 8.44251000 21.68017000 0.00183900 0.00183900 -0.00576800 +Ge 8.44288000 8.44288000 15.97020000 0.00665500 0.00665500 -0.01280500 +Ge 9.88436000 1.29546000 25.96735000 0.00340200 0.00340200 -0.00989400 +Ge 9.87785000 1.28895000 20.25662000 0.00187100 0.00187100 0.00852900 +Ge 9.88389000 1.29500000 14.54808000 -0.00526900 -0.00526900 -0.00658200 +Ge 8.44773000 11.31070000 24.53348000 -0.00531700 -0.00531700 0.00563900 +Ge 8.44169000 11.30466000 18.82494000 0.00187100 0.00187100 -0.01026600 +Ge 8.44822000 11.31118000 13.11435000 0.00333600 0.00333600 0.00776000 +Ge 7.01828000 9.88125000 25.96735000 0.00340200 0.00340200 -0.00989400 +Ge 7.01177000 9.87473000 20.25662000 0.00187100 0.00187100 0.00852900 +Ge 7.01781000 9.88078000 14.54808000 -0.00526900 -0.00526900 -0.00658200 +Ge 5.58788000 8.45085000 24.53348000 -0.00531700 -0.00531700 0.00563900 +Ge 5.58496000 2.72199000 18.82494000 0.00187100 0.00187100 -0.01026600 +Ge 5.59148000 2.72852000 13.11435000 0.00333600 0.00333600 0.00776000 +Ge 7.01607000 1.29014000 23.11109000 0.00662800 0.00662800 0.01501100 +Ge 1.29288000 1.29288000 17.40115000 0.00181700 0.00181700 0.00732100 +Ge 11.30584000 5.57991000 15.97020000 0.00665500 0.00665500 -0.01280500 +Ge 4.15311000 4.15311000 23.11109000 0.00662800 0.00662800 0.01501100 +Ge 4.15273000 4.15273000 17.40115000 0.00181700 0.00181700 0.00732100 +Ge 2.72281000 2.72281000 21.68017000 0.00183900 0.00183900 -0.00576800 +Ge 2.72318000 2.72317000 15.97020000 0.00665500 0.00665500 -0.01280500 +Ge 4.15843000 7.02139000 25.96735000 0.00340200 0.00340200 -0.00989400 +Ge 4.15796000 7.02093000 14.54808000 -0.00526900 -0.00526900 -0.00658200 +Ge 11.30547000 5.57955000 21.68017000 0.00183900 0.00183900 -0.00576800 +Ge 2.72803000 5.59099000 24.53348000 -0.00531700 -0.00531700 0.00563900 +Ge 2.72852000 5.59148000 13.11435000 0.00333600 0.00333600 0.00776000 +Ge 1.29858000 4.16154000 25.96735000 0.00340200 0.00340200 -0.00989400 +Ge 1.29206000 4.15503000 20.25662000 0.00187100 0.00187100 0.00852900 +Ge 1.29811000 4.16108000 14.54808000 -0.00526900 -0.00526900 -0.00658200 +Ge 11.31381000 2.72492000 24.53348000 -0.00531700 -0.00531700 0.00563900 +Ge 11.30777000 2.71888000 18.82494000 0.00187100 0.00187100 -0.01026600 +Ge 1.29326000 1.29325000 23.11109000 0.00662800 0.00662800 0.01501100 +Ge 2.72199000 5.58496000 18.82494000 0.00187100 0.00187100 -0.01026600 +Ge 1.28976000 7.01569000 17.40115000 0.00181700 0.00181700 0.00732100 +Ge 4.15192000 7.01488000 20.25662000 0.00187100 0.00187100 0.00852900 +Ge 11.31119000 8.44822000 13.11435000 0.00333600 0.00333600 0.00776000 +Ge 1.29014000 7.01607000 23.11109000 0.00662800 0.00662800 0.01501100 +Ge 11.30273000 11.30273000 15.97020000 0.00665500 0.00665500 -0.01280500 +Ge 4.14999000 9.87592000 23.11109000 0.00662800 0.00662800 0.01501100 +Ge 4.14961000 9.87554000 17.40115000 0.00181700 0.00181700 0.00732100 +Ge 2.71969000 8.44562000 21.68017000 0.00183900 0.00183900 -0.00576800 +Ge 2.72006000 8.44599000 15.97020000 0.00665500 0.00665500 -0.01280500 +Ge 4.15503000 1.29206000 20.25662000 0.00187100 0.00187100 0.00852900 +Ge 4.16108000 1.29811000 14.54808000 -0.00526900 -0.00526900 -0.00658200 +Ge 4.16154000 1.29858000 25.96735000 0.00340200 0.00340200 -0.00989400 +Ge 11.30236000 11.30236000 21.68017000 0.00183900 0.00183900 -0.00576800 +Ge 2.71888000 11.30777000 18.82494000 0.00187100 0.00187100 -0.01026600 +Ge 2.72540000 11.31430000 13.11435000 0.00333600 0.00333600 0.00776000 +Ge 1.29546000 9.88436000 25.96735000 0.00340200 0.00340200 -0.00989400 +Ge 1.28895000 9.87785000 20.25662000 0.00187100 0.00187100 0.00852900 +Ge 1.29500000 9.88389000 14.54808000 -0.00526900 -0.00526900 -0.00658200 +Ge 11.31070000 8.44773000 24.53348000 -0.00531700 -0.00531700 0.00563900 +Ge 11.30466000 8.44169000 18.82494000 0.00187100 0.00187100 -0.01026600 +Ge 2.72492000 11.31381000 24.53348000 -0.00531700 -0.00531700 0.00563900 +Si 9.88543000 4.15950000 11.75923000 -0.00420500 -0.00420500 0.01162700 +Si 5.59579000 2.73283000 2.76429000 -0.00307800 -0.00307800 -0.00718100 +Si 9.88868000 1.29979000 9.18673000 -0.00308100 -0.00308100 0.00502600 +Si 9.88885000 1.29996000 4.05024000 -0.00096500 -0.00096500 0.01083000 +Si 8.45269000 11.31566000 7.90067000 -0.00095200 -0.00095200 -0.01259500 +Si 8.45253000 11.31550000 2.76429000 -0.00307800 -0.00307800 -0.00718100 +Si 9.88746000 4.16153000 6.61708000 -0.00094000 -0.00094000 0.01483600 +Si 5.59146000 11.31739000 5.33346000 -0.00098300 -0.00098300 -0.01218300 +Si 8.45589000 2.72996000 10.47459000 0.00079200 0.00079200 -0.01365900 +Si 8.45753000 2.73160000 5.33346000 -0.00098300 -0.00098300 -0.01218300 +Si 8.45551000 2.72958000 0.19164000 -0.00417300 -0.00417300 -0.01071900 +Si 7.02558000 1.29965000 11.75923000 -0.00420500 -0.00420500 0.01162700 +Si 7.02760000 1.30168000 6.61708000 -0.00094000 -0.00094000 0.01483600 +Si 7.02597000 1.30004000 1.47624000 0.00074900 0.00074900 0.01507400 +Si 5.58981000 11.31574000 10.47459000 0.00079200 0.00079200 -0.01365900 +Si 5.59595000 2.73299000 7.90067000 -0.00095200 -0.00095200 -0.01259500 +Si 9.88582000 4.15989000 1.47624000 0.00074900 0.00074900 0.01507400 +Si 7.02588000 4.16292000 4.05024000 -0.00096500 -0.00096500 0.01083000 +Si 5.59284000 8.45581000 7.90067000 -0.00095200 -0.00095200 -0.01259500 +Si 5.59254000 5.59254000 0.19164000 -0.00417300 -0.00417300 -0.01071900 +Si 5.58943000 11.31536000 0.19164000 -0.00417300 -0.00417300 -0.01071900 +Si 5.59268000 8.45564000 2.76429000 -0.00307800 -0.00307800 -0.00718100 +Si 9.88557000 7.02260000 9.18673000 -0.00308100 -0.00308100 0.00502600 +Si 9.88574000 7.02277000 4.05024000 -0.00096500 -0.00096500 0.01083000 +Si 8.45581000 5.59284000 7.90067000 -0.00095200 -0.00095200 -0.01259500 +Si 8.45564000 5.59268000 2.76429000 -0.00307800 -0.00307800 -0.00718100 +Si 9.88232000 9.88232000 11.75923000 -0.00420500 -0.00420500 0.01162700 +Si 9.88434000 9.88434000 6.61708000 -0.00094000 -0.00094000 0.01483600 +Si 9.88271000 9.88271000 1.47624000 0.00074900 0.00074900 0.01507400 +Si 8.45277000 8.45277000 10.47459000 0.00079200 0.00079200 -0.01365900 +Si 8.45442000 8.45442000 5.33345000 -0.00098300 -0.00098300 -0.01218300 +Si 8.45239000 8.45239000 0.19164000 -0.00417300 -0.00417300 -0.01071900 +Si 7.02246000 7.02246000 11.75923000 -0.00420500 -0.00420500 0.01162700 +Si 7.02449000 7.02449000 6.61708000 -0.00094000 -0.00094000 0.01483600 +Si 7.02285000 7.02285000 1.47624000 0.00074900 0.00074900 0.01507400 +Si 5.59292000 5.59292000 10.47459000 0.00079200 0.00079200 -0.01365900 +Si 5.59457000 5.59457000 5.33346000 -0.00098300 -0.00098300 -0.01218300 +Si 7.02571000 4.16275000 9.18673000 -0.00308100 -0.00308100 0.00502600 +Si 1.29979000 9.88868000 9.18673000 -0.00308100 -0.00308100 0.00502600 +Si 11.31536000 5.58943000 0.19164000 -0.00417300 -0.00417300 -0.01071900 +Si 11.31566000 8.45269000 7.90067000 -0.00095200 -0.00095200 -0.01259500 +Si 4.16603000 1.30307000 4.05024000 -0.00096500 -0.00096500 0.01083000 +Si 2.72988000 11.31877000 7.90067000 -0.00095200 -0.00095200 -0.01259500 +Si 2.72972000 11.31861000 2.76429000 -0.00307800 -0.00307800 -0.00718100 +Si 4.16261000 4.16261000 11.75923000 -0.00420500 -0.00420500 0.01162700 +Si 4.16464000 4.16464000 6.61708000 -0.00094000 -0.00094000 0.01483600 +Si 4.16300000 4.16300000 1.47624000 0.00074900 0.00074900 0.01507400 +Si 2.73307000 2.73307000 10.47459000 0.00079200 0.00079200 -0.01365900 +Si 4.16586000 1.30290000 9.18673000 -0.00308100 -0.00308100 0.00502600 +Si 2.73472000 2.73472000 5.33345000 -0.00098300 -0.00098300 -0.01218300 +Si 1.30276000 1.30276000 11.75923000 -0.00420500 -0.00420500 0.01162700 +Si 1.30479000 1.30479000 6.61708000 -0.00094000 -0.00094000 0.01483600 +Si 1.30315000 1.30315000 1.47624000 0.00074900 0.00074900 0.01507400 +Si 11.31263000 11.31263000 10.47459000 0.00079200 0.00079200 -0.01365900 +Si 11.31427000 11.31427000 5.33346000 -0.00098300 -0.00098300 -0.01218300 +Si 11.31224000 11.31224000 0.19164000 -0.00417300 -0.00417300 -0.01071900 +Si 7.02277000 9.88574000 4.05024000 -0.00096500 -0.00096500 0.01083000 +Si 2.73269000 2.73269000 0.19164000 -0.00417300 -0.00417300 -0.01071900 +Si 11.31861000 2.72971000 2.76429000 -0.00307800 -0.00307800 -0.00718100 +Si 11.31877000 2.72988000 7.90067000 -0.00095200 -0.00095200 -0.01259500 +Si 1.30307000 4.16603000 4.05024000 -0.00096500 -0.00096500 0.01083000 +Si 11.31550000 8.45253000 2.76429000 -0.00307800 -0.00307800 -0.00718100 +Si 4.16275000 7.02572000 9.18673000 -0.00308100 -0.00308100 0.00502600 +Si 4.16292000 7.02588000 4.05024000 -0.00096500 -0.00096500 0.01083000 +Si 2.73299000 5.59596000 7.90067000 -0.00095200 -0.00095200 -0.01259500 +Si 2.73283000 5.59579000 2.76429000 -0.00307800 -0.00307800 -0.00718100 +Si 4.15950000 9.88543000 11.75923000 -0.00420500 -0.00420500 0.01162700 +Si 4.16153000 9.88746000 6.61708000 -0.00094000 -0.00094000 0.01483600 +Si 4.15989000 9.88582000 1.47624000 0.00074900 0.00074900 0.01507400 +Si 2.72996000 8.45589000 10.47459000 0.00079200 0.00079200 -0.01365900 +Si 2.73160000 8.45753000 5.33345000 -0.00098300 -0.00098300 -0.01218300 +Si 2.72957000 8.45550000 0.19164000 -0.00417300 -0.00417300 -0.01071900 +Si 1.29965000 7.02558000 11.75923000 -0.00420500 -0.00420500 0.01162700 +Si 1.30168000 7.02760000 6.61708000 -0.00094000 -0.00094000 0.01483600 +Si 1.30004000 7.02597000 1.47624000 0.00074900 0.00074900 0.01507400 +Si 11.31574000 5.58981000 10.47459000 0.00079200 0.00079200 -0.01365900 +Si 11.31739000 5.59146000 5.33346000 -0.00098300 -0.00098300 -0.01218300 +Si 1.30290000 4.16586000 9.18673000 -0.00308100 -0.00308100 0.00502600 +Si 1.29995000 9.88885000 4.05024000 -0.00096500 -0.00096500 0.01083000 +Si 7.02260000 9.88557000 9.18673000 -0.00308100 -0.00308100 0.00502600 +160 +Lattice="11.354670831 -0.006884413 8.66e-07 -0.006884413 11.354670831 8.66e-07 2.026e-06 2.026e-06 27.546094226" Properties=species:S:1:pos:R:3:forces:R:3 magmom=4.75e-05 stress="0.005566564812028495 0.0002018316806036869 8.113961863648234e-08 0.0002018316806036869 0.005566564812028495 8.113961863648234e-08 8.113961863648234e-08 8.113961863648234e-08 -0.007297734749219977" free_energy=-790.02753156 energy=-790.02617484 pbc="T T T" +Ge 11.22436000 2.70319000 13.31551000 -0.00076000 -0.00076000 0.03259200 +Ge 5.53803000 5.53803000 22.01188000 0.00365300 0.00365300 0.02490300 +Ge 5.53861000 5.53861000 16.21417000 0.00381600 0.00381600 0.01341400 +Ge 9.79748000 4.11670000 23.46565000 0.00380500 0.00380500 -0.01254400 +Ge 9.79689000 4.11611000 17.66793000 0.00365400 0.00365400 -0.02427600 +Ge 8.37842000 2.69764000 22.01188000 0.00365300 0.00365300 0.02490300 +Ge 8.37900000 2.69822000 16.21417000 0.00381600 0.00381600 0.01341400 +Ge 9.80244000 6.96205000 26.36451000 -0.00074900 -0.00074900 -0.03330300 +Ge 6.95650000 6.95650000 17.66793000 0.00365400 0.00365400 -0.02427600 +Ge 9.79591000 6.95552000 20.56717000 0.00158200 0.00158200 -0.02275700 +Ge 8.38310000 5.54271000 24.90939000 -0.00108800 -0.00108800 0.01666200 +Ge 8.37743000 5.53704000 19.11272000 0.00158500 0.00158500 0.02216600 +Ge 8.38397000 5.54358000 13.31551000 -0.00076000 -0.00076000 0.03259200 +Ge 6.96549000 4.12510000 26.36451000 -0.00074900 -0.00074900 -0.03330300 +Ge 6.95896000 4.11857000 20.56717000 0.00158200 0.00158200 -0.02275700 +Ge 6.96464000 4.12425000 14.77054000 -0.00110300 -0.00110300 -0.01689700 +Ge 5.54615000 2.70576000 24.90939000 -0.00108800 -0.00108800 0.01666200 +Ge 9.80158000 6.96120000 14.77054000 -0.00110300 -0.00110300 -0.01689700 +Ge 6.95709000 6.95709000 23.46565000 0.00380500 0.00380500 -0.01254400 +Ge 5.54358000 8.38397000 13.31551000 -0.00076000 -0.00076000 0.03259200 +Ge 5.53705000 8.37743000 19.11272000 0.00158500 0.00158500 0.02216600 +Ge 6.95994000 1.27917000 17.66793000 0.00365400 0.00365400 -0.02427600 +Ge 5.53459000 11.21537000 22.01188000 0.00365300 0.00365300 0.02490300 +Ge 5.53517000 11.21595000 16.21417000 0.00381600 0.00381600 0.01341400 +Ge 9.79403000 9.79404000 23.46565000 0.00380500 0.00380500 -0.01254400 +Ge 9.79345000 9.79345000 17.66793000 0.00365400 0.00365400 -0.02427600 +Ge 8.37498000 8.37498000 22.01188000 0.00365300 0.00365300 0.02490300 +Ge 8.37556000 8.37556000 16.21417000 0.00381600 0.00381600 0.01341400 +Ge 9.80588000 1.28471000 26.36451000 -0.00074900 -0.00074900 -0.03330300 +Ge 9.79935000 1.27818000 20.56717000 0.00158200 0.00158200 -0.02275700 +Ge 9.80503000 1.28386000 14.77054000 -0.00110300 -0.00110300 -0.01689700 +Ge 8.37966000 11.22005000 24.90939000 -0.00108800 -0.00108800 0.01666200 +Ge 8.37399000 11.21438000 19.11272000 0.00158500 0.00158500 0.02216600 +Ge 8.38053000 11.22092000 13.31551000 -0.00076000 -0.00076000 0.03259200 +Ge 6.96205000 9.80244000 26.36451000 -0.00074900 -0.00074900 -0.03330300 +Ge 6.95552000 9.79591000 20.56717000 0.00158200 0.00158200 -0.02275700 +Ge 6.96119000 9.80158000 14.77054000 -0.00110300 -0.00110300 -0.01689700 +Ge 5.54271000 8.38310000 24.90939000 -0.00108800 -0.00108800 0.01666200 +Ge 5.54049000 2.70010000 19.11272000 0.00158500 0.00158500 0.02216600 +Ge 5.54703000 2.70664000 13.31551000 -0.00076000 -0.00076000 0.03259200 +Ge 6.96053000 1.27975000 23.46565000 0.00380500 0.00380500 -0.01254400 +Ge 1.28261000 1.28261000 17.66793000 0.00365400 0.00365400 -0.02427600 +Ge 11.21595000 5.53517000 16.21417000 0.00381600 0.00381600 0.01341400 +Ge 4.12014000 4.12014000 23.46564000 0.00380500 0.00380500 -0.01254400 +Ge 4.11955000 4.11955000 17.66793000 0.00365400 0.00365400 -0.02427600 +Ge 2.70109000 2.70109000 22.01188000 0.00365300 0.00365300 0.02490300 +Ge 2.70167000 2.70166000 16.21417000 0.00381600 0.00381600 0.01341400 +Ge 4.12510000 6.96549000 26.36451000 -0.00074900 -0.00074900 -0.03330300 +Ge 4.12425000 6.96464000 14.77054000 -0.00110300 -0.00110300 -0.01689700 +Ge 11.21537000 5.53459000 22.01188000 0.00365300 0.00365300 0.02490300 +Ge 2.70576000 5.54615000 24.90939000 -0.00108800 -0.00108800 0.01666200 +Ge 2.70664000 5.54702000 13.31551000 -0.00076000 -0.00076000 0.03259200 +Ge 1.28815000 4.12854000 26.36451000 -0.00074900 -0.00074900 -0.03330300 +Ge 1.28162000 4.12202000 20.56717000 0.00158200 0.00158200 -0.02275700 +Ge 1.28730000 4.12769000 14.77054000 -0.00110300 -0.00110300 -0.01689700 +Ge 11.22349000 2.70232000 24.90939000 -0.00108800 -0.00108800 0.01666200 +Ge 11.21782000 2.69666000 19.11272000 0.00158500 0.00158500 0.02216600 +Ge 1.28320000 1.28319000 23.46565000 0.00380500 0.00380500 -0.01254400 +Ge 2.70010000 5.54049000 19.11272000 0.00158500 0.00158500 0.02216600 +Ge 1.27917000 6.95994000 17.66793000 0.00365400 0.00365400 -0.02427600 +Ge 4.11857000 6.95896000 20.56717000 0.00158200 0.00158200 -0.02275700 +Ge 11.22092000 8.38053000 13.31551000 -0.00076000 -0.00076000 0.03259200 +Ge 1.27975000 6.96053000 23.46565000 0.00380500 0.00380500 -0.01254400 +Ge 11.21250000 11.21250000 16.21417000 0.00381600 0.00381600 0.01341400 +Ge 4.11670000 9.79748000 23.46565000 0.00380500 0.00380500 -0.01254400 +Ge 4.11611000 9.79689000 17.66793000 0.00365400 0.00365400 -0.02427600 +Ge 2.69764000 8.37842000 22.01188000 0.00365300 0.00365300 0.02490300 +Ge 2.69822000 8.37900000 16.21417000 0.00381600 0.00381600 0.01341400 +Ge 4.12201000 1.28163000 20.56717000 0.00158200 0.00158200 -0.02275700 +Ge 4.12769000 1.28730000 14.77054000 -0.00110300 -0.00110300 -0.01689700 +Ge 4.12854000 1.28815000 26.36451000 -0.00074900 -0.00074900 -0.03330300 +Ge 11.21192000 11.21192000 22.01188000 0.00365300 0.00365300 0.02490300 +Ge 2.69666000 11.21782000 19.11272000 0.00158500 0.00158500 0.02216600 +Ge 2.70319000 11.22436000 13.31551000 -0.00076000 -0.00076000 0.03259200 +Ge 1.28471000 9.80588000 26.36451000 -0.00074900 -0.00074900 -0.03330300 +Ge 1.27818000 9.79935000 20.56717000 0.00158200 0.00158200 -0.02275700 +Ge 1.28386000 9.80503000 14.77054000 -0.00110300 -0.00110300 -0.01689700 +Ge 11.22005000 8.37966000 24.90939000 -0.00108800 -0.00108800 0.01666200 +Ge 11.21438000 8.37399000 19.11272000 0.00158500 0.00158500 0.02216600 +Ge 2.70232000 11.22349000 24.90939000 -0.00108800 -0.00108800 0.01666200 +Si 9.80642000 4.12564000 11.93981000 -0.00119900 -0.00119900 0.00501200 +Si 5.55101000 2.71062000 2.80628000 -0.00157100 -0.00157100 -0.01210100 +Si 9.80987000 1.28870000 9.32763000 -0.00156700 -0.00156700 0.01128400 +Si 9.81014000 1.28897000 4.11274000 -0.00192300 -0.00192300 0.01026400 +Si 8.38477000 11.22516000 8.02107000 -0.00191500 -0.00191500 -0.01062600 +Si 8.38452000 11.22490000 2.80628000 -0.00157100 -0.00157100 -0.01210100 +Si 9.80858000 4.12780000 6.71908000 -0.00083600 -0.00083600 0.00558100 +Si 5.54627000 11.22705000 5.41458000 -0.00082700 -0.00082700 -0.00440900 +Si 8.38855000 2.70777000 10.63436000 -0.00167400 -0.00167400 0.01015800 +Si 8.39010000 2.70933000 5.41458000 -0.00082700 -0.00082700 -0.00440900 +Si 8.38795000 2.70717000 0.19409000 -0.00120700 -0.00120700 -0.00499300 +Si 6.96947000 1.28869000 11.93981000 -0.00119900 -0.00119900 0.00501200 +Si 6.97163000 1.29085000 6.71908000 -0.00083600 -0.00083600 0.00558100 +Si 6.97008000 1.28930000 1.49954000 -0.00167700 -0.00167700 -0.01013200 +Si 5.54472000 11.22550000 10.63436000 -0.00167400 -0.00167400 0.01015800 +Si 5.55127000 2.71088000 8.02107000 -0.00191500 -0.00191500 -0.01062600 +Si 9.80703000 4.12625000 1.49954000 -0.00167700 -0.00167700 -0.01013200 +Si 6.96975000 4.12936000 4.11274000 -0.00192300 -0.00192300 0.01026400 +Si 5.54783000 8.38822000 8.02107000 -0.00191500 -0.00191500 -0.01062600 +Si 5.54756000 5.54756000 0.19409000 -0.00120700 -0.00120700 -0.00499300 +Si 5.54412000 11.22489000 0.19410000 -0.00120700 -0.00120700 -0.00499300 +Si 5.54757000 8.38796000 2.80628000 -0.00157100 -0.00157100 -0.01210100 +Si 9.80643000 6.96604000 9.32763000 -0.00156700 -0.00156700 0.01128400 +Si 9.80669000 6.96630000 4.11274000 -0.00192300 -0.00192300 0.01026400 +Si 8.38822000 5.54783000 8.02107000 -0.00191500 -0.00191500 -0.01062600 +Si 8.38796000 5.54757000 2.80628000 -0.00157100 -0.00157100 -0.01210100 +Si 9.80297000 9.80297000 11.93981000 -0.00119900 -0.00119900 0.00501200 +Si 9.80514000 9.80514000 6.71908000 -0.00083600 -0.00083600 0.00558100 +Si 9.80359000 9.80359000 1.49954000 -0.00167700 -0.00167700 -0.01013200 +Si 8.38511000 8.38511000 10.63436000 -0.00167400 -0.00167400 0.01015800 +Si 8.38666000 8.38666000 5.41458000 -0.00082700 -0.00082700 -0.00440900 +Si 8.38450000 8.38450000 0.19410000 -0.00120700 -0.00120700 -0.00499300 +Si 6.96603000 6.96603000 11.93981000 -0.00119900 -0.00119900 0.00501200 +Si 6.96819000 6.96819000 6.71908000 -0.00083600 -0.00083600 0.00558100 +Si 6.96664000 6.96664000 1.49954000 -0.00167700 -0.00167700 -0.01013200 +Si 5.54816000 5.54816000 10.63436000 -0.00167400 -0.00167400 0.01015800 +Si 5.54971000 5.54972000 5.41458000 -0.00082700 -0.00082700 -0.00440900 +Si 6.96948000 4.12909000 9.32763000 -0.00156700 -0.00156700 0.01128400 +Si 1.28870000 9.80987000 9.32763000 -0.00156700 -0.00156700 0.01128400 +Si 11.22489000 5.54412000 0.19409000 -0.00120700 -0.00120700 -0.00499300 +Si 11.22516000 8.38477000 8.02107000 -0.00191500 -0.00191500 -0.01062600 +Si 4.13280000 1.29241000 4.11274000 -0.00192300 -0.00192300 0.01026400 +Si 2.70744000 11.22861000 8.02107000 -0.00191500 -0.00191500 -0.01062600 +Si 2.70718000 11.22835000 2.80628000 -0.00157100 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0.19409000 -0.00120700 -0.00120700 -0.00499300 +Si 11.22835000 2.70718000 2.80628000 -0.00157100 -0.00157100 -0.01210100 +Si 11.22861000 2.70744000 8.02107000 -0.00191500 -0.00191500 -0.01062600 +Si 1.29241000 4.13280000 4.11274000 -0.00192300 -0.00192300 0.01026400 +Si 11.22491000 8.38452000 2.80628000 -0.00157100 -0.00157100 -0.01210100 +Si 4.12909000 6.96948000 9.32763000 -0.00156700 -0.00156700 0.01128400 +Si 4.12936000 6.96975000 4.11274000 -0.00192300 -0.00192300 0.01026400 +Si 2.71088000 5.55127000 8.02107000 -0.00191500 -0.00191500 -0.01062600 +Si 2.71062000 5.55101000 2.80628000 -0.00157100 -0.00157100 -0.01210100 +Si 4.12564000 9.80642000 11.93981000 -0.00119900 -0.00119900 0.00501200 +Si 4.12780000 9.80858000 6.71908000 -0.00083600 -0.00083600 0.00558100 +Si 4.12625000 9.80703000 1.49954000 -0.00167700 -0.00167700 -0.01013200 +Si 2.70777000 8.38855000 10.63436000 -0.00167400 -0.00167400 0.01015800 +Si 2.70933000 8.39010000 5.41458000 -0.00082700 -0.00082700 -0.00440900 +Si 2.70717000 8.38795000 0.19409000 -0.00120700 -0.00120700 -0.00499300 +Si 1.28869000 6.96947000 11.93981000 -0.00119900 -0.00119900 0.00501200 +Si 1.29085000 6.97163000 6.71908000 -0.00083600 -0.00083600 0.00558100 +Si 1.28931000 6.97008000 1.49954000 -0.00167700 -0.00167700 -0.01013200 +Si 11.22550000 5.54472000 10.63436000 -0.00167400 -0.00167400 0.01015800 +Si 11.22705000 5.54627000 5.41458000 -0.00082700 -0.00082700 -0.00440900 +Si 1.29215000 4.13254000 9.32763000 -0.00156700 -0.00156700 0.01128400 +Si 1.28897000 9.81013000 4.11274000 -0.00192300 -0.00192300 0.01026400 +Si 6.96604000 9.80643000 9.32763000 -0.00156700 -0.00156700 0.01128400 +160 +Lattice="11.235617258 -0.007746823 1.601e-06 -0.007746823 11.235617258 1.601e-06 3.749e-06 3.749e-06 28.08981476" Properties=species:S:1:pos:R:3:forces:R:3 magmom=5.68e-05 stress="0.0001874886926324072 0.0003509725411666674 1.6227923727296468e-07 0.0003509725411666674 0.0001874886926324072 1.6227923727296468e-07 1.6227923727296468e-07 1.6227923727296468e-07 7.6083996244516915e-06" free_energy=-790.5455218 energy=-790.54411156 pbc="T T T" +Ge 11.10665000 2.67412000 13.57881000 -0.00564500 -0.00564500 0.03119300 +Ge 5.47962000 5.47962000 22.44603000 0.00584900 0.00584900 0.03278400 +Ge 5.48047000 5.48047000 16.53346000 0.00069000 0.00069000 0.02059000 +Ge 9.69480000 4.07312000 23.92972000 0.00070000 0.00070000 -0.02150300 +Ge 9.69394000 4.07226000 18.01710000 0.00587800 0.00587800 -0.03340300 +Ge 8.29047000 2.66878000 22.44603000 0.00584900 0.00584900 0.03278400 +Ge 8.29131000 2.66963000 16.53346000 0.00069000 0.00069000 0.02059000 +Ge 9.69929000 6.88844000 26.88431000 -0.00571000 -0.00571000 -0.03001000 +Ge 6.88310000 6.88310000 18.01710000 0.00587800 0.00587800 -0.03340300 +Ge 9.69274000 6.88190000 20.97364000 0.00122500 0.00122500 -0.02762400 +Ge 8.29443000 5.48359000 25.40141000 0.00389400 0.00389400 0.00947600 +Ge 8.28925000 5.47841000 19.48937000 0.00122900 0.00122900 0.02858700 +Ge 8.29581000 5.48497000 13.57881000 -0.00564500 -0.00564500 0.03119300 +Ge 6.89232000 4.08148000 26.88430000 -0.00571000 -0.00571000 -0.03001000 +Ge 6.88577000 4.07493000 20.97364000 0.00122500 0.00122500 -0.02762400 +Ge 6.89096000 4.08012000 15.06169000 0.00379900 0.00379900 -0.00874300 +Ge 5.48747000 2.67663000 25.40141000 0.00389400 0.00389400 0.00947600 +Ge 9.69793000 6.88709000 15.06169000 0.00379900 0.00379900 -0.00874300 +Ge 6.88396000 6.88396000 23.92972000 0.00070000 0.00070000 -0.02150300 +Ge 5.48497000 8.29581000 13.57881000 -0.00564500 -0.00564500 0.03119300 +Ge 5.47841000 8.28925000 19.48937000 0.00122900 0.00122900 0.02858700 +Ge 6.88698000 1.26529000 18.01710000 0.00587800 0.00587800 -0.03340300 +Ge 5.47575000 11.09743000 22.44603000 0.00584900 0.00584900 0.03278400 +Ge 5.47660000 11.09828000 16.53346000 0.00069000 0.00069000 0.02059000 +Ge 9.69093000 9.69093000 23.92972000 0.00070000 0.00070000 -0.02150300 +Ge 9.69007000 9.69007000 18.01710000 0.00587800 0.00587800 -0.03340300 +Ge 8.28659000 8.28659000 22.44603000 0.00584900 0.00584900 0.03278400 +Ge 8.28744000 8.28744000 16.53346000 0.00069000 0.00069000 0.02059000 +Ge 9.70316000 1.27064000 26.88431000 -0.00571000 -0.00571000 -0.03001000 +Ge 9.69661000 1.26409000 20.97364000 0.00122500 0.00122500 -0.02762400 +Ge 9.70181000 1.26928000 15.06169000 0.00379900 0.00379900 -0.00874300 +Ge 8.29056000 11.10140000 25.40141000 0.00389400 0.00389400 0.00947600 +Ge 8.28538000 11.09622000 19.48937000 0.00122900 0.00122900 0.02858700 +Ge 8.29193000 11.10277000 13.57881000 -0.00564500 -0.00564500 0.03119300 +Ge 6.88845000 9.69929000 26.88431000 -0.00571000 -0.00571000 -0.03001000 +Ge 6.88190000 9.69274000 20.97364000 0.00122500 0.00122500 -0.02762400 +Ge 6.88709000 9.69793000 15.06169000 0.00379900 0.00379900 -0.00874300 +Ge 5.48359000 8.29444000 25.40141000 0.00389400 0.00389400 0.00947600 +Ge 5.48229000 2.67145000 19.48937000 0.00122900 0.00122900 0.02858700 +Ge 5.48884000 2.67800000 13.57881000 -0.00564500 -0.00564500 0.03119300 +Ge 6.88784000 1.26615000 23.92972000 0.00070000 0.00070000 -0.02150300 +Ge 1.26917000 1.26917000 18.01710000 0.00587800 0.00587800 -0.03340300 +Ge 11.09828000 5.47660000 16.53346000 0.00069000 0.00069000 0.02059000 +Ge 4.07699000 4.07700000 23.92972000 0.00070000 0.00070000 -0.02150300 +Ge 4.07613000 4.07613000 18.01710000 0.00587800 0.00587800 -0.03340300 +Ge 2.67266000 2.67266000 22.44603000 0.00584900 0.00584900 0.03278400 +Ge 2.67351000 2.67351000 16.53346000 0.00069000 0.00069000 0.02059000 +Ge 4.08148000 6.89232000 26.88431000 -0.00571000 -0.00571000 -0.03001000 +Ge 4.08012000 6.89096000 15.06169000 0.00379900 0.00379900 -0.00874300 +Ge 11.09743000 5.47575000 22.44604000 0.00584900 0.00584900 0.03278400 +Ge 2.67663000 5.48747000 25.40141000 0.00389400 0.00389400 0.00947600 +Ge 2.67800000 5.48884000 13.57881000 -0.00564500 -0.00564500 0.03119300 +Ge 1.27451000 4.08535000 26.88430000 -0.00571000 -0.00571000 -0.03001000 +Ge 1.26796000 4.07880000 20.97364000 0.00122500 0.00122500 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0.00069000 0.02059000 +Ge 4.07880000 1.26796000 20.97364000 0.00122500 0.00122500 -0.02762400 +Ge 4.08400000 1.27315000 15.06169000 0.00379900 0.00379900 -0.00874300 +Ge 4.08535000 1.27451000 26.88430000 -0.00571000 -0.00571000 -0.03001000 +Ge 11.09356000 11.09356000 22.44604000 0.00584900 0.00584900 0.03278400 +Ge 2.66757000 11.10010000 19.48937000 0.00122900 0.00122900 0.02858700 +Ge 2.67412000 11.10665000 13.57881000 -0.00564500 -0.00564500 0.03119300 +Ge 1.27064000 9.70316000 26.88431000 -0.00571000 -0.00571000 -0.03001000 +Ge 1.26409000 9.69661000 20.97364000 0.00122500 0.00122500 -0.02762400 +Ge 1.26928000 9.70181000 15.06169000 0.00379900 0.00379900 -0.00874300 +Ge 11.10140000 8.29056000 25.40141000 0.00389400 0.00389400 0.00947600 +Ge 11.09622000 8.28538000 19.48937000 0.00122900 0.00122900 0.02858700 +Ge 2.67275000 11.10528000 25.40141000 0.00389400 0.00389400 0.00947600 +Si 9.70301000 4.08132000 12.17618000 0.00239400 0.00239400 0.02146000 +Si 5.49240000 2.68156000 2.86123000 0.00028600 0.00028600 0.00150000 +Si 9.70672000 1.27420000 9.51204000 0.00030200 0.00030200 -0.00044600 +Si 9.70711000 1.27459000 4.19455000 -0.00286800 -0.00286800 -0.01416200 +Si 8.29588000 11.10672000 8.17865000 -0.00286400 -0.00286400 0.01564800 +Si 8.29550000 11.10634000 2.86123000 0.00028600 0.00028600 0.00150000 +Si 9.70534000 4.08366000 6.85259000 -0.00087200 -0.00087200 -0.00236500 +Si 5.48714000 11.10882000 5.52074000 -0.00079300 -0.00079300 0.00152700 +Si 8.30042000 2.67874000 10.84345000 -0.00494200 -0.00494200 0.04073500 +Si 8.30185000 2.68017000 5.52073000 -0.00079300 -0.00079300 0.00152700 +Si 8.29953000 2.67785000 0.19730000 0.00233300 0.00233300 -0.02267800 +Si 6.89604000 1.27436000 12.17617000 0.00239400 0.00239400 0.02146000 +Si 6.89837000 1.27669000 6.85259000 -0.00087200 -0.00087200 -0.00236500 +Si 6.89694000 1.27526000 1.53005000 -0.00488500 -0.00488500 -0.04256600 +Si 5.48571000 11.10739000 10.84345000 -0.00494200 -0.00494200 0.04073500 +Si 5.49279000 2.68194000 8.17865000 -0.00286400 -0.00286400 0.01564800 +Si 9.70391000 4.08222000 1.53005000 -0.00488500 -0.00488500 -0.04256600 +Si 6.89627000 4.08543000 4.19455000 -0.00286800 -0.00286800 -0.01416200 +Si 5.48891000 8.29975000 8.17865000 -0.00286400 -0.00286400 0.01564800 +Si 5.48869000 5.48869000 0.19730000 0.00233300 0.00233300 -0.02267800 +Si 5.48481000 11.10650000 0.19730000 0.00233300 0.00233300 -0.02267800 +Si 5.48853000 8.29937000 2.86123000 0.00028600 0.00028600 0.00150000 +Si 9.70285000 6.89201000 9.51204000 0.00030200 0.00030200 -0.00044600 +Si 9.70324000 6.89240000 4.19455000 -0.00286800 -0.00286800 -0.01416200 +Si 8.29975000 5.48891000 8.17865000 -0.00286400 -0.00286400 0.01564800 +Si 8.29937000 5.48853000 2.86123000 0.00028600 0.00028600 0.00150000 +Si 9.69913000 9.69913000 12.17618000 0.00239400 0.00239400 0.02146000 +Si 9.70147000 9.70147000 6.85259000 -0.00087200 -0.00087200 -0.00236500 +Si 9.70003000 9.70003000 1.53005000 -0.00488500 -0.00488500 -0.04256600 +Si 8.29655000 8.29655000 10.84345000 -0.00494200 -0.00494200 0.04073500 +Si 8.29798000 8.29798000 5.52073000 -0.00079300 -0.00079300 0.00152700 +Si 8.29565000 8.29565000 0.19730000 0.00233300 0.00233300 -0.02267800 +Si 6.89217000 6.89217000 12.17618000 0.00239400 0.00239400 0.02146000 +Si 6.89450000 6.89450000 6.85259000 -0.00087200 -0.00087200 -0.00236500 +Si 6.89306000 6.89306000 1.53005000 -0.00488500 -0.00488500 -0.04256600 +Si 5.48958000 5.48958000 10.84345000 -0.00494200 -0.00494200 0.04073500 +Si 5.49101000 5.49101000 5.52073000 -0.00079300 -0.00079300 0.00152700 +Si 6.89588000 4.08504000 9.51204000 0.00030200 0.00030200 -0.00044600 +Si 1.27420000 9.70672000 9.51204000 0.00030200 0.00030200 -0.00044600 +Si 11.10650000 5.48481000 0.19730000 0.00233300 0.00233300 -0.02267800 +Si 11.10672000 8.29588000 8.17865000 -0.00286400 -0.00286400 0.01564800 +Si 4.08930000 1.27846000 4.19455000 -0.00286800 -0.00286800 -0.01416200 +Si 2.67807000 11.11059000 8.17865000 -0.00286400 -0.00286400 0.01564800 +Si 2.67769000 11.11021000 2.86123000 0.00028600 0.00028600 0.00150000 +Si 4.08520000 4.08520000 12.17617000 0.00239400 0.00239400 0.02146000 +Si 4.08753000 4.08753000 6.85259000 -0.00087200 -0.00087200 -0.00236500 +Si 4.08610000 4.08610000 1.53005000 -0.00488500 -0.00488500 -0.04256600 +Si 2.68261000 2.68261000 10.84345000 -0.00494200 -0.00494200 0.04073500 +Si 4.08891000 1.27807000 9.51204000 0.00030200 0.00030200 -0.00044600 +Si 2.68404000 2.68404000 5.52073000 -0.00079300 -0.00079300 0.00152700 +Si 1.27823000 1.27823000 12.17617000 0.00239400 0.00239400 0.02146000 +Si 1.28056000 1.28056000 6.85259000 -0.00087200 -0.00087200 -0.00236500 +Si 1.27913000 1.27913000 1.53005000 -0.00488500 -0.00488500 -0.04256600 +Si 11.10352000 11.10352000 10.84345000 -0.00494200 -0.00494200 0.04073500 +Si 11.10495000 11.10495000 5.52074000 -0.00079300 -0.00079300 0.00152700 +Si 11.10262000 11.10262000 0.19730000 0.00233300 0.00233300 -0.02267800 +Si 6.89240000 9.70324000 4.19455000 -0.00286800 -0.00286800 -0.01416200 +Si 2.68172000 2.68172000 0.19730000 0.00233300 0.00233300 -0.02267800 +Si 11.11021000 2.67769000 2.86123000 0.00028600 0.00028600 0.00150000 +Si 11.11059000 2.67807000 8.17865000 -0.00286400 -0.00286400 0.01564800 +Si 1.27846000 4.08930000 4.19455000 -0.00286800 -0.00286800 -0.01416200 +Si 11.10634000 8.29550000 2.86123000 0.00028600 0.00028600 0.00150000 +Si 4.08504000 6.89588000 9.51204000 0.00030200 0.00030200 -0.00044600 +Si 4.08543000 6.89627000 4.19455000 -0.00286800 -0.00286800 -0.01416200 +Si 2.68195000 5.49279000 8.17865000 -0.00286400 -0.00286400 0.01564800 +Si 2.68156000 5.49240000 2.86123000 0.00028600 0.00028600 0.00150000 +Si 4.08132000 9.70301000 12.17618000 0.00239400 0.00239400 0.02146000 +Si 4.08366000 9.70534000 6.85259000 -0.00087200 -0.00087200 -0.00236500 +Si 4.08222000 9.70391000 1.53005000 -0.00488500 -0.00488500 -0.04256600 +Si 2.67874000 8.30042000 10.84345000 -0.00494200 -0.00494200 0.04073500 +Si 2.68017000 8.30185000 5.52073000 -0.00079300 -0.00079300 0.00152700 +Si 2.67784000 8.29953000 0.19730000 0.00233300 0.00233300 -0.02267800 +Si 1.27436000 6.89604000 12.17617000 0.00239400 0.00239400 0.02146000 +Si 1.27669000 6.89837000 6.85259000 -0.00087200 -0.00087200 -0.00236500 +Si 1.27526000 6.89694000 1.53005000 -0.00488500 -0.00488500 -0.04256600 +Si 11.10739000 5.48571000 10.84345000 -0.00494200 -0.00494200 0.04073500 +Si 11.10882000 5.48714000 5.52073000 -0.00079300 -0.00079300 0.00152700 +Si 1.27807000 4.08892000 9.51204000 0.00030200 0.00030200 -0.00044600 +Si 1.27459000 9.70711000 4.19455000 -0.00286800 -0.00286800 -0.01416200 +Si 6.89201000 9.70285000 9.51204000 0.00030200 0.00030200 -0.00044600 +160 +Lattice="11.233998167 -0.007758551 1.611e-06 -0.007758551 11.233998167 1.611e-06 3.772e-06 3.772e-06 28.097209188" Properties=species:S:1:pos:R:3:forces:R:3 magmom=5.31e-05 stress="0.00010334066659724909 0.0003351253494960498 1.6852074639884797e-07 0.0003351253494960498 0.00010334066659724909 1.6852074639884797e-07 1.6852074639884797e-07 1.6852074639884797e-07 0.00012911809928714695" free_energy=-790.54561749 energy=-790.54421013 pbc="T T T" +Ge 11.10505000 2.67373000 13.58239000 -0.00572200 -0.00572200 0.03156900 +Ge 5.47883000 5.47883000 22.45194000 0.00588200 0.00588200 0.03346200 +Ge 5.47968000 5.47968000 16.53780000 0.00063400 0.00063400 0.02122400 +Ge 9.69341000 4.07253000 23.93603000 0.00064500 0.00064500 -0.02216300 +Ge 9.69254000 4.07166000 18.02185000 0.00591100 0.00591100 -0.03410000 +Ge 8.28927000 2.66839000 22.45194000 0.00588200 0.00588200 0.03346200 +Ge 8.29012000 2.66924000 16.53780000 0.00063400 0.00063400 0.02122400 +Ge 9.69788000 6.88744000 26.89137000 -0.00578900 -0.00578900 -0.03035900 +Ge 6.88210000 6.88210000 18.02185000 0.00591100 0.00591100 -0.03410000 +Ge 9.69134000 6.88090000 20.97917000 0.00121800 0.00121800 -0.02831100 +Ge 8.29323000 5.48279000 25.40810000 0.00397900 0.00397900 0.00961800 +Ge 8.28805000 5.47762000 19.49449000 0.00122200 0.00122200 0.02929800 +Ge 8.29461000 5.48417000 13.58239000 -0.00572200 -0.00572200 0.03156900 +Ge 6.89132000 4.08088000 26.89137000 -0.00578900 -0.00578900 -0.03035900 +Ge 6.88478000 4.07434000 20.97917000 0.00121800 0.00121800 -0.02831100 +Ge 6.88996000 4.07952000 15.06565000 0.00388300 0.00388300 -0.00887200 +Ge 5.48667000 2.67623000 25.40810000 0.00397900 0.00397900 0.00961800 +Ge 9.69652000 6.88608000 15.06565000 0.00388300 0.00388300 -0.00887200 +Ge 6.88297000 6.88297000 23.93603000 0.00064500 0.00064500 -0.02216300 +Ge 5.48417000 8.29461000 13.58239000 -0.00572200 -0.00572200 0.03156900 +Ge 5.47762000 8.28806000 19.49449000 0.00122200 0.00122200 0.02929800 +Ge 6.88598000 1.26510000 18.02185000 0.00591100 0.00591100 -0.03410000 +Ge 5.47495000 11.09583000 22.45194000 0.00588200 0.00588200 0.03346200 +Ge 5.47581000 11.09668000 16.53781000 0.00063400 0.00063400 0.02122400 +Ge 9.68953000 9.68953000 23.93603000 0.00064500 0.00064500 -0.02216300 +Ge 9.68866000 9.68866000 18.02185000 0.00591100 0.00591100 -0.03410000 +Ge 8.28539000 8.28539000 22.45194000 0.00588200 0.00588200 0.03346200 +Ge 8.28624000 8.28624000 16.53780000 0.00063400 0.00063400 0.02122400 +Ge 9.70176000 1.27045000 26.89137000 -0.00578900 -0.00578900 -0.03035900 +Ge 9.69522000 1.26390000 20.97917000 0.00121800 0.00121800 -0.02831100 +Ge 9.70040000 1.26908000 15.06565000 0.00388300 0.00388300 -0.00887200 +Ge 8.28935000 11.09979000 25.40810000 0.00397900 0.00397900 0.00961800 +Ge 8.28418000 11.09461000 19.49449000 0.00122200 0.00122200 0.02929800 +Ge 8.29073000 11.10117000 13.58239000 -0.00572200 -0.00572200 0.03156900 +Ge 6.88744000 9.69788000 26.89137000 -0.00578900 -0.00578900 -0.03035900 +Ge 6.88090000 9.69134000 20.97917000 0.00121800 0.00121800 -0.02831100 +Ge 6.88608000 9.69652000 15.06565000 0.00388300 0.00388300 -0.00887200 +Ge 5.48279000 8.29323000 25.40810000 0.00397900 0.00397900 0.00961800 +Ge 5.48150000 2.67106000 19.49449000 0.00122200 0.00122200 0.02929800 +Ge 5.48805000 2.67761000 13.58239000 -0.00572200 -0.00572200 0.03156900 +Ge 6.88685000 1.26597000 23.93603000 0.00064500 0.00064500 -0.02216300 +Ge 1.26898000 1.26898000 18.02185000 0.00591100 0.00591100 -0.03410000 +Ge 11.09668000 5.47580000 16.53780000 0.00063400 0.00063400 0.02122400 +Ge 4.07641000 4.07641000 23.93603000 0.00064500 0.00064500 -0.02216300 +Ge 4.07554000 4.07554000 18.02185000 0.00591100 0.00591100 -0.03410000 +Ge 2.67227000 2.67227000 22.45194000 0.00588200 0.00588200 0.03346200 +Ge 2.67312000 2.67312000 16.53780000 0.00063400 0.00063400 0.02122400 +Ge 4.08088000 6.89132000 26.89137000 -0.00578900 -0.00578900 -0.03035900 +Ge 4.07952000 6.88996000 15.06565000 0.00388300 0.00388300 -0.00887200 +Ge 11.09583000 5.47495000 22.45194000 0.00588200 0.00588200 0.03346200 +Ge 2.67623000 5.48667000 25.40810000 0.00397900 0.00397900 0.00961800 +Ge 2.67761000 5.48805000 13.58239000 -0.00572200 -0.00572200 0.03156900 +Ge 1.27432000 4.08476000 26.89137000 -0.00578900 -0.00578900 -0.03035900 +Ge 1.26778000 4.07822000 20.97916000 0.00121800 0.00121800 -0.02831100 +Ge 1.27296000 4.08340000 15.06565000 0.00388300 0.00388300 -0.00887200 +Ge 11.10367000 2.67235000 25.40810000 0.00397900 0.00397900 0.00961800 +Ge 11.09849000 2.66718000 19.49449000 0.00122200 0.00122200 0.02929800 +Ge 1.26985000 1.26985000 23.93603000 0.00064500 0.00064500 -0.02216300 +Ge 2.67106000 5.48150000 19.49449000 0.00122200 0.00122200 0.02929800 +Ge 1.26510000 6.88598000 18.02185000 0.00591100 0.00591100 -0.03410000 +Ge 4.07434000 6.88478000 20.97917000 0.00121800 0.00121800 -0.02831100 +Ge 11.10117000 8.29073000 13.58239000 -0.00572200 -0.00572200 0.03156900 +Ge 1.26597000 6.88685000 23.93603000 0.00064500 0.00064500 -0.02216300 +Ge 11.09280000 11.09280000 16.53781000 0.00063400 0.00063400 0.02122400 +Ge 4.07253000 9.69341000 23.93603000 0.00064500 0.00064500 -0.02216300 +Ge 4.07166000 9.69254000 18.02185000 0.00591100 0.00591100 -0.03410000 +Ge 2.66839000 8.28927000 22.45194000 0.00588200 0.00588200 0.03346200 +Ge 2.66925000 8.29012000 16.53780000 0.00063400 0.00063400 0.02122400 +Ge 4.07822000 1.26778000 20.97916000 0.00121800 0.00121800 -0.02831100 +Ge 4.08340000 1.27296000 15.06565000 0.00388300 0.00388300 -0.00887200 +Ge 4.08476000 1.27432000 26.89137000 -0.00578900 -0.00578900 -0.03035900 +Ge 11.09195000 11.09195000 22.45194000 0.00588200 0.00588200 0.03346200 +Ge 2.66718000 11.09850000 19.49449000 0.00122200 0.00122200 0.02929800 +Ge 2.67373000 11.10505000 13.58239000 -0.00572200 -0.00572200 0.03156900 +Ge 1.27044000 9.70176000 26.89137000 -0.00578900 -0.00578900 -0.03035900 +Ge 1.26390000 9.69522000 20.97917000 0.00121800 0.00121800 -0.02831100 +Ge 1.26908000 9.70040000 15.06565000 0.00388300 0.00388300 -0.00887200 +Ge 11.09979000 8.28935000 25.40810000 0.00397900 0.00397900 0.00961800 +Ge 11.09462000 8.28418000 19.49449000 0.00122200 0.00122200 0.02929800 +Ge 2.67235000 11.10367000 25.40810000 0.00397900 0.00397900 0.00961800 +Si 9.70160000 4.08072000 12.17939000 0.00245300 0.00245300 0.02167000 +Si 5.49161000 2.68117000 2.86198000 0.00031400 0.00031400 0.00171700 +Si 9.70532000 1.27400000 9.51455000 0.00033100 0.00033100 -0.00063600 +Si 9.70571000 1.27439000 4.19567000 -0.00288500 -0.00288500 -0.01476800 +Si 8.29467000 11.10511000 8.18080000 -0.00288100 -0.00288100 0.01628200 +Si 8.29429000 11.10473000 2.86198000 0.00031400 0.00031400 0.00171700 +Si 9.70393000 4.08306000 6.85441000 -0.00087100 -0.00087100 -0.00298100 +Si 5.48633000 11.10721000 5.52218000 -0.00079200 -0.00079200 0.00211200 +Si 8.29922000 2.67835000 10.84629000 -0.00499000 -0.00499000 0.04121800 +Si 8.30065000 2.67977000 5.52218000 -0.00079200 -0.00079200 0.00211200 +Si 8.29833000 2.67745000 0.19734000 0.00239200 0.00239200 -0.02290600 +Si 6.89504000 1.27416000 12.17939000 0.00245300 0.00245300 0.02167000 +Si 6.89737000 1.27650000 6.85441000 -0.00087100 -0.00087100 -0.00298100 +Si 6.89594000 1.27507000 1.53046000 -0.00493300 -0.00493300 -0.04307700 +Si 5.48490000 11.10578000 10.84629000 -0.00499000 -0.00499000 0.04121800 +Si 5.49199000 2.68155000 8.18079000 -0.00288100 -0.00288100 0.01628200 +Si 9.70250000 4.08163000 1.53046000 -0.00493300 -0.00493300 -0.04307700 +Si 6.89527000 4.08483000 4.19566000 -0.00288500 -0.00288500 -0.01476800 +Si 5.48811000 8.29855000 8.18079000 -0.00288100 -0.00288100 0.01628200 +Si 5.48789000 5.48789000 0.19734000 0.00239200 0.00239200 -0.02290600 +Si 5.48401000 11.10489000 0.19735000 0.00239200 0.00239200 -0.02290600 +Si 5.48773000 8.29816000 2.86198000 0.00031400 0.00031400 0.00171700 +Si 9.70144000 6.89100000 9.51455000 0.00033100 0.00033100 -0.00063600 +Si 9.70183000 6.89139000 4.19567000 -0.00288500 -0.00288500 -0.01476800 +Si 8.29855000 5.48811000 8.18080000 -0.00288100 -0.00288100 0.01628200 +Si 8.29817000 5.48773000 2.86198000 0.00031400 0.00031400 0.00171700 +Si 9.69772000 9.69772000 12.17939000 0.00245300 0.00245300 0.02167000 +Si 9.70006000 9.70006000 6.85441000 -0.00087100 -0.00087100 -0.00298100 +Si 9.69862000 9.69862000 1.53047000 -0.00493300 -0.00493300 -0.04307700 +Si 8.29534000 8.29534000 10.84629000 -0.00499000 -0.00499000 0.04121800 +Si 8.29677000 8.29677000 5.52218000 -0.00079200 -0.00079200 0.00211200 +Si 8.29445000 8.29445000 0.19734000 0.00239200 0.00239200 -0.02290600 +Si 6.89116000 6.89116000 12.17939000 0.00245300 0.00245300 0.02167000 +Si 6.89350000 6.89350000 6.85441000 -0.00087100 -0.00087100 -0.00298100 +Si 6.89206000 6.89206000 1.53046000 -0.00493300 -0.00493300 -0.04307700 +Si 5.48878000 5.48878000 10.84629000 -0.00499000 -0.00499000 0.04121800 +Si 5.49021000 5.49021000 5.52218000 -0.00079200 -0.00079200 0.00211200 +Si 6.89488000 4.08444000 9.51455000 0.00033100 0.00033100 -0.00063600 +Si 1.27400000 9.70532000 9.51455000 0.00033100 0.00033100 -0.00063600 +Si 11.10489000 5.48401000 0.19734000 0.00239200 0.00239200 -0.02290600 +Si 11.10511000 8.29467000 8.18080000 -0.00288100 -0.00288100 0.01628200 +Si 4.08871000 1.27827000 4.19566000 -0.00288500 -0.00288500 -0.01476800 +Si 2.67767000 11.10899000 8.18079000 -0.00288100 -0.00288100 0.01628200 +Si 2.67729000 11.10860000 2.86198000 0.00031400 0.00031400 0.00171700 +Si 4.08460000 4.08460000 12.17939000 0.00245300 0.00245300 0.02167000 +Si 4.08694000 4.08694000 6.85441000 -0.00087100 -0.00087100 -0.00298100 +Si 4.08550000 4.08550000 1.53046000 -0.00493300 -0.00493300 -0.04307700 +Si 2.68222000 2.68222000 10.84629000 -0.00499000 -0.00499000 0.04121800 +Si 4.08832000 1.27788000 9.51455000 0.00033100 0.00033100 -0.00063600 +Si 2.68365000 2.68365000 5.52218000 -0.00079200 -0.00079200 0.00211200 +Si 1.27804000 1.27804000 12.17939000 0.00245300 0.00245300 0.02167000 +Si 1.28038000 1.28038000 6.85440000 -0.00087100 -0.00087100 -0.00298100 +Si 1.27894000 1.27894000 1.53046000 -0.00493300 -0.00493300 -0.04307700 +Si 11.10190000 11.10190000 10.84630000 -0.00499000 -0.00499000 0.04121800 +Si 11.10333000 11.10333000 5.52218000 -0.00079200 -0.00079200 0.00211200 +Si 11.10101000 11.10101000 0.19735000 0.00239200 0.00239200 -0.02290600 +Si 6.89139000 9.70183000 4.19567000 -0.00288500 -0.00288500 -0.01476800 +Si 2.68133000 2.68133000 0.19734000 0.00239200 0.00239200 -0.02290600 +Si 11.10860000 2.67729000 2.86198000 0.00031400 0.00031400 0.00171700 +Si 11.10899000 2.67767000 8.18079000 -0.00288100 -0.00288100 0.01628200 +Si 1.27827000 4.08871000 4.19566000 -0.00288500 -0.00288500 -0.01476800 +Si 11.10473000 8.29429000 2.86198000 0.00031400 0.00031400 0.00171700 +Si 4.08444000 6.89488000 9.51455000 0.00033100 0.00033100 -0.00063600 +Si 4.08483000 6.89527000 4.19566000 -0.00288500 -0.00288500 -0.01476800 +Si 2.68155000 5.49199000 8.18079000 -0.00288100 -0.00288100 0.01628200 +Si 2.68117000 5.49161000 2.86198000 0.00031400 0.00031400 0.00171700 +Si 4.08072000 9.70160000 12.17939000 0.00245300 0.00245300 0.02167000 +Si 4.08306000 9.70393000 6.85441000 -0.00087100 -0.00087100 -0.00298100 +Si 4.08163000 9.70250000 1.53046000 -0.00493300 -0.00493300 -0.04307700 +Si 2.67834000 8.29922000 10.84629000 -0.00499000 -0.00499000 0.04121800 +Si 2.67977000 8.30065000 5.52218000 -0.00079200 -0.00079200 0.00211200 +Si 2.67745000 8.29833000 0.19734000 0.00239200 0.00239200 -0.02290600 +Si 1.27416000 6.89504000 12.17939000 0.00245300 0.00245300 0.02167000 +Si 1.27650000 6.89737000 6.85441000 -0.00087100 -0.00087100 -0.00298100 +Si 1.27507000 6.89594000 1.53046000 -0.00493300 -0.00493300 -0.04307700 +Si 11.10578000 5.48491000 10.84629000 -0.00499000 -0.00499000 0.04121800 +Si 11.10721000 5.48633000 5.52218000 -0.00079200 -0.00079200 0.00211200 +Si 1.27788000 4.08832000 9.51455000 0.00033100 0.00033100 -0.00063600 +Si 1.27439000 9.70571000 4.19566000 -0.00288500 -0.00288500 -0.01476800 +Si 6.89100000 9.70144000 9.51455000 0.00033100 0.00033100 -0.00063600 +160 +Lattice="11.234259022 -0.007756662 1.609e-06 -0.007756662 11.234259022 1.609e-06 3.768e-06 3.768e-06 28.096017857" Properties=species:S:1:pos:R:3:forces:R:3 magmom=5.22e-05 stress="0.00011812056020734067 0.0003359617117189182 1.6852074639884797e-07 0.0003359617117189182 0.00011812056020734067 1.6852074639884797e-07 1.6852074639884797e-07 1.6852074639884797e-07 0.00010809669655117215" free_energy=-790.54561938 energy=-790.54421157 pbc="T T T" +Ge 11.10530000 2.67379000 13.58181000 -0.00570800 -0.00570800 0.03156800 +Ge 5.47896000 5.47896000 22.45099000 0.00587600 0.00587600 0.03338100 +Ge 5.47981000 5.47981000 16.53710000 0.00064400 0.00064400 0.02107300 +Ge 9.69363000 4.07262000 23.93501000 0.00065500 0.00065500 -0.02200700 +Ge 9.69277000 4.07176000 18.02109000 0.00590500 0.00590500 -0.03401700 +Ge 8.28946000 2.66845000 22.45099000 0.00587600 0.00587600 0.03338100 +Ge 8.29031000 2.66931000 16.53710000 0.00064400 0.00064400 0.02107300 +Ge 9.69811000 6.88760000 26.89024000 -0.00577400 -0.00577400 -0.03036200 +Ge 6.88226000 6.88226000 18.02109000 0.00590500 0.00590500 -0.03401700 +Ge 9.69156000 6.88106000 20.97828000 0.00121800 0.00121800 -0.02818900 +Ge 8.29342000 5.48292000 25.40702000 0.00396200 0.00396200 0.00961800 +Ge 8.28825000 5.47774000 19.49367000 0.00122300 0.00122300 0.02917200 +Ge 8.29480000 5.48430000 13.58181000 -0.00570800 -0.00570800 0.03156800 +Ge 6.89148000 4.08098000 26.89023000 -0.00577400 -0.00577400 -0.03036200 +Ge 6.88494000 4.07443000 20.97827000 0.00121800 0.00121800 -0.02818900 +Ge 6.89012000 4.07962000 15.06501000 0.00386600 0.00386600 -0.00887300 +Ge 5.48680000 2.67629000 25.40702000 0.00396200 0.00396200 0.00961800 +Ge 9.69675000 6.88625000 15.06502000 0.00386600 0.00386600 -0.00887300 +Ge 6.88313000 6.88313000 23.93501000 0.00065500 0.00065500 -0.02200700 +Ge 5.48430000 8.29480000 13.58181000 -0.00570800 -0.00570800 0.03156800 +Ge 5.47774000 8.28825000 19.49367000 0.00122300 0.00122300 0.02917200 +Ge 6.88614000 1.26513000 18.02109000 0.00590500 0.00590500 -0.03401700 +Ge 5.47508000 11.09609000 22.45099000 0.00587600 0.00587600 0.03338100 +Ge 5.47593000 11.09694000 16.53711000 0.00064400 0.00064400 0.02107300 +Ge 9.68975000 9.68975000 23.93502000 0.00065500 0.00065500 -0.02200700 +Ge 9.68889000 9.68889000 18.02109000 0.00590500 0.00590500 -0.03401700 +Ge 8.28558000 8.28558000 22.45099000 0.00587600 0.00587600 0.03338100 +Ge 8.28644000 8.28644000 16.53710000 0.00064400 0.00064400 0.02107300 +Ge 9.70199000 1.27048000 26.89024000 -0.00577400 -0.00577400 -0.03036200 +Ge 9.69544000 1.26393000 20.97827000 0.00121800 0.00121800 -0.02818900 +Ge 9.70063000 1.26911000 15.06501000 0.00386600 0.00386600 -0.00887300 +Ge 8.28955000 11.10005000 25.40702000 0.00396200 0.00396200 0.00961800 +Ge 8.28437000 11.09487000 19.49367000 0.00122300 0.00122300 0.02917200 +Ge 8.29092000 11.10143000 13.58181000 -0.00570800 -0.00570800 0.03156800 +Ge 6.88761000 9.69811000 26.89024000 -0.00577400 -0.00577400 -0.03036200 +Ge 6.88106000 9.69156000 20.97828000 0.00121800 0.00121800 -0.02818900 +Ge 6.88624000 9.69675000 15.06501000 0.00386600 0.00386600 -0.00887300 +Ge 5.48292000 8.29342000 25.40702000 0.00396200 0.00396200 0.00961800 +Ge 5.48162000 2.67112000 19.49367000 0.00122300 0.00122300 0.02917200 +Ge 5.48818000 2.67767000 13.58181000 -0.00570800 -0.00570800 0.03156800 +Ge 6.88701000 1.26600000 23.93501000 0.00065500 0.00065500 -0.02200700 +Ge 1.26901000 1.26901000 18.02108000 0.00590500 0.00590500 -0.03401700 +Ge 11.09694000 5.47593000 16.53710000 0.00064400 0.00064400 0.02107300 +Ge 4.07650000 4.07650000 23.93501000 0.00065500 0.00065500 -0.02200700 +Ge 4.07564000 4.07564000 18.02109000 0.00590500 0.00590500 -0.03401700 +Ge 2.67233000 2.67233000 22.45099000 0.00587600 0.00587600 0.03338100 +Ge 2.67319000 2.67318000 16.53710000 0.00064400 0.00064400 0.02107300 +Ge 4.08098000 6.89148000 26.89024000 -0.00577400 -0.00577400 -0.03036200 +Ge 4.07962000 6.89012000 15.06501000 0.00386600 0.00386600 -0.00887300 +Ge 11.09609000 5.47508000 22.45099000 0.00587600 0.00587600 0.03338100 +Ge 2.67629000 5.48680000 25.40702000 0.00396200 0.00396200 0.00961800 +Ge 2.67767000 5.48817000 13.58181000 -0.00570800 -0.00570800 0.03156800 +Ge 1.27435000 4.08486000 26.89023000 -0.00577400 -0.00577400 -0.03036200 +Ge 1.26781000 4.07831000 20.97827000 0.00121800 0.00121800 -0.02818900 +Ge 1.27299000 4.08350000 15.06501000 0.00386600 0.00386600 -0.00887300 +Ge 11.10393000 2.67242000 25.40702000 0.00396200 0.00396200 0.00961800 +Ge 11.09875000 2.66724000 19.49367000 0.00122300 0.00122300 0.02917200 +Ge 1.26988000 1.26988000 23.93501000 0.00065500 0.00065500 -0.02200700 +Ge 2.67112000 5.48162000 19.49367000 0.00122300 0.00122300 0.02917200 +Ge 1.26513000 6.88614000 18.02108000 0.00590500 0.00590500 -0.03401700 +Ge 4.07443000 6.88494000 20.97827000 0.00121800 0.00121800 -0.02818900 +Ge 11.10143000 8.29092000 13.58181000 -0.00570800 -0.00570800 0.03156800 +Ge 1.26600000 6.88701000 23.93502000 0.00065500 0.00065500 -0.02200700 +Ge 11.09306000 11.09306000 16.53711000 0.00064400 0.00064400 0.02107300 +Ge 4.07262000 9.69363000 23.93501000 0.00065500 0.00065500 -0.02200700 +Ge 4.07176000 9.69277000 18.02109000 0.00590500 0.00590500 -0.03401700 +Ge 2.66845000 8.28946000 22.45099000 0.00587600 0.00587600 0.03338100 +Ge 2.66931000 8.29032000 16.53710000 0.00064400 0.00064400 0.02107300 +Ge 4.07831000 1.26781000 20.97827000 0.00121800 0.00121800 -0.02818900 +Ge 4.08350000 1.27299000 15.06501000 0.00386600 0.00386600 -0.00887300 +Ge 4.08486000 1.27435000 26.89023000 -0.00577400 -0.00577400 -0.03036200 +Ge 11.09221000 11.09221000 22.45099000 0.00587600 0.00587600 0.03338100 +Ge 2.66724000 11.09875000 19.49367000 0.00122300 0.00122300 0.02917200 +Ge 2.67379000 11.10530000 13.58181000 -0.00570800 -0.00570800 0.03156800 +Ge 1.27047000 9.70199000 26.89024000 -0.00577400 -0.00577400 -0.03036200 +Ge 1.26393000 9.69544000 20.97828000 0.00121800 0.00121800 -0.02818900 +Ge 1.26912000 9.70063000 15.06501000 0.00386600 0.00386600 -0.00887300 +Ge 11.10005000 8.28955000 25.40702000 0.00396200 0.00396200 0.00961800 +Ge 11.09487000 8.28437000 19.49367000 0.00122300 0.00122300 0.02917200 +Ge 2.67242000 11.10393000 25.40702000 0.00396200 0.00396200 0.00961800 +Si 9.70183000 4.08082000 12.17887000 0.00244300 0.00244300 0.02170200 +Si 5.49173000 2.68123000 2.86186000 0.00031000 0.00031000 0.00174300 +Si 9.70555000 1.27404000 9.51415000 0.00032600 0.00032600 -0.00066400 +Si 9.70594000 1.27443000 4.19549000 -0.00288100 -0.00288100 -0.01457900 +Si 8.29487000 11.10537000 8.18045000 -0.00287800 -0.00287800 0.01609100 +Si 8.29448000 11.10499000 2.86186000 0.00031000 0.00031000 0.00174300 +Si 9.70416000 4.08315000 6.85411000 -0.00087100 -0.00087100 -0.00282700 +Si 5.48646000 11.10747000 5.52195000 -0.00079100 -0.00079100 0.00196100 +Si 8.29942000 2.67841000 10.84583000 -0.00498200 -0.00498200 0.04110000 +Si 8.30084000 2.67984000 5.52194000 -0.00079100 -0.00079100 0.00196100 +Si 8.29852000 2.67751000 0.19734000 0.00238100 0.00238100 -0.02293600 +Si 6.89520000 1.27419000 12.17887000 0.00244300 0.00244300 0.02170200 +Si 6.89754000 1.27653000 6.85411000 -0.00087100 -0.00087100 -0.00282700 +Si 6.89610000 1.27510000 1.53040000 -0.00492400 -0.00492400 -0.04295600 +Si 5.48503000 11.10604000 10.84584000 -0.00498200 -0.00498200 0.04110000 +Si 5.49212000 2.68161000 8.18045000 -0.00287800 -0.00287800 0.01609100 +Si 9.70273000 4.08172000 1.53040000 -0.00492400 -0.00492400 -0.04295600 +Si 6.89543000 4.08493000 4.19549000 -0.00288100 -0.00288100 -0.01457900 +Si 5.48824000 8.29874000 8.18045000 -0.00287800 -0.00287800 0.01609100 +Si 5.48802000 5.48801000 0.19734000 0.00238100 0.00238100 -0.02293600 +Si 5.48414000 11.10514000 0.19734000 0.00238100 0.00238100 -0.02293600 +Si 5.48786000 8.29836000 2.86186000 0.00031000 0.00031000 0.00174300 +Si 9.70167000 6.89117000 9.51415000 0.00032600 0.00032600 -0.00066400 +Si 9.70206000 6.89155000 4.19549000 -0.00288100 -0.00288100 -0.01457900 +Si 8.29874000 5.48824000 8.18045000 -0.00287800 -0.00287800 0.01609100 +Si 8.29836000 5.48785000 2.86186000 0.00031000 0.00031000 0.00174300 +Si 9.69795000 9.69795000 12.17887000 0.00244300 0.00244300 0.02170200 +Si 9.70028000 9.70028000 6.85411000 -0.00087100 -0.00087100 -0.00282700 +Si 9.69885000 9.69885000 1.53040000 -0.00492400 -0.00492400 -0.04295600 +Si 8.29554000 8.29554000 10.84584000 -0.00498200 -0.00498200 0.04110000 +Si 8.29697000 8.29697000 5.52195000 -0.00079100 -0.00079100 0.00196100 +Si 8.29464000 8.29464000 0.19734000 0.00238100 0.00238100 -0.02293600 +Si 6.89132000 6.89132000 12.17887000 0.00244300 0.00244300 0.02170200 +Si 6.89366000 6.89366000 6.85411000 -0.00087100 -0.00087100 -0.00282700 +Si 6.89223000 6.89222000 1.53040000 -0.00492400 -0.00492400 -0.04295600 +Si 5.48891000 5.48891000 10.84584000 -0.00498200 -0.00498200 0.04110000 +Si 5.49034000 5.49034000 5.52195000 -0.00079100 -0.00079100 0.00196100 +Si 6.89504000 4.08454000 9.51415000 0.00032600 0.00032600 -0.00066400 +Si 1.27404000 9.70555000 9.51415000 0.00032600 0.00032600 -0.00066400 +Si 11.10515000 5.48414000 0.19734000 0.00238100 0.00238100 -0.02293600 +Si 11.10537000 8.29487000 8.18045000 -0.00287800 -0.00287800 0.01609100 +Si 4.08881000 1.27830000 4.19548000 -0.00288100 -0.00288100 -0.01457900 +Si 2.67774000 11.10925000 8.18045000 -0.00287800 -0.00287800 0.01609100 +Si 2.67735000 11.10886000 2.86186000 0.00031000 0.00031000 0.00174300 +Si 4.08470000 4.08470000 12.17887000 0.00244300 0.00244300 0.02170200 +Si 4.08703000 4.08703000 6.85411000 -0.00087100 -0.00087100 -0.00282700 +Si 4.08560000 4.08560000 1.53040000 -0.00492400 -0.00492400 -0.04295600 +Si 2.68229000 2.68229000 10.84583000 -0.00498200 -0.00498200 0.04110000 +Si 4.08842000 1.27791000 9.51415000 0.00032600 0.00032600 -0.00066400 +Si 2.68371000 2.68372000 5.52194000 -0.00079100 -0.00079100 0.00196100 +Si 1.27807000 1.27807000 12.17887000 0.00244300 0.00244300 0.02170200 +Si 1.28041000 1.28041000 6.85411000 -0.00087100 -0.00087100 -0.00282700 +Si 1.27897000 1.27897000 1.53040000 -0.00492400 -0.00492400 -0.04295600 +Si 11.10216000 11.10216000 10.84584000 -0.00498200 -0.00498200 0.04110000 +Si 11.10359000 11.10359000 5.52195000 -0.00079100 -0.00079100 0.00196100 +Si 11.10127000 11.10127000 0.19734000 0.00238100 0.00238100 -0.02293600 +Si 6.89155000 9.70206000 4.19549000 -0.00288100 -0.00288100 -0.01457900 +Si 2.68139000 2.68139000 0.19734000 0.00238100 0.00238100 -0.02293600 +Si 11.10886000 2.67735000 2.86186000 0.00031000 0.00031000 0.00174300 +Si 11.10925000 2.67774000 8.18045000 -0.00287800 -0.00287800 0.01609100 +Si 1.27830000 4.08881000 4.19548000 -0.00288100 -0.00288100 -0.01457900 +Si 11.10499000 8.29448000 2.86186000 0.00031000 0.00031000 0.00174300 +Si 4.08454000 6.89504000 9.51415000 0.00032600 0.00032600 -0.00066400 +Si 4.08493000 6.89543000 4.19549000 -0.00288100 -0.00288100 -0.01457900 +Si 2.68162000 5.49212000 8.18045000 -0.00287800 -0.00287800 0.01609100 +Si 2.68123000 5.49173000 2.86186000 0.00031000 0.00031000 0.00174300 +Si 4.08082000 9.70183000 12.17887000 0.00244300 0.00244300 0.02170200 +Si 4.08315000 9.70416000 6.85411000 -0.00087100 -0.00087100 -0.00282700 +Si 4.08172000 9.70273000 1.53040000 -0.00492400 -0.00492400 -0.04295600 +Si 2.67841000 8.29942000 10.84584000 -0.00498200 -0.00498200 0.04110000 +Si 2.67984000 8.30084000 5.52194000 -0.00079100 -0.00079100 0.00196100 +Si 2.67751000 8.29852000 0.19734000 0.00238100 0.00238100 -0.02293600 +Si 1.27419000 6.89520000 12.17887000 0.00244300 0.00244300 0.02170200 +Si 1.27653000 6.89754000 6.85411000 -0.00087100 -0.00087100 -0.00282700 +Si 1.27510000 6.89610000 1.53040000 -0.00492400 -0.00492400 -0.04295600 +Si 11.10604000 5.48503000 10.84584000 -0.00498200 -0.00498200 0.04110000 +Si 11.10747000 5.48646000 5.52195000 -0.00079100 -0.00079100 0.00196100 +Si 1.27791000 4.08842000 9.51415000 0.00032600 0.00032600 -0.00066400 +Si 1.27443000 9.70594000 4.19549000 -0.00288100 -0.00288100 -0.01457900 +Si 6.89117000 9.70167000 9.51415000 0.00032600 0.00032600 -0.00066400 +160 +Lattice="11.232312528 -0.012483931 -7.51e-07 -0.012483931 11.232312528 -7.51e-07 -2.144e-06 -2.144e-06 28.093602549" Properties=species:S:1:pos:R:3:forces:R:3 magmom=4.3e-05 stress="-9.180011622349095e-05 -0.0004528277285919563 -1.2483018251766518e-07 -0.0004528277285919563 -9.180011622349095e-05 -1.2483018251766518e-07 -1.2483018251766518e-07 -1.2483018251766518e-07 -0.00010512573820725171" free_energy=-790.54853273 energy=-790.54718498 pbc="T T T" +Ge 11.10193000 2.66833000 13.58242000 -0.00027400 -0.00027400 0.01090600 +Ge 5.47603000 5.47603000 22.45094000 0.00315600 0.00315600 -0.00820000 +Ge 5.47659000 5.47659000 16.53687000 0.00370400 0.00370400 -0.00872200 +Ge 9.69027000 4.06787000 23.93171000 0.00370800 0.00370800 0.00858500 +Ge 9.68970000 4.06730000 18.01761000 0.00317100 0.00317100 0.00811300 +Ge 8.28723000 2.66483000 22.45094000 0.00315600 0.00315600 -0.00820000 +Ge 8.28779000 2.66539000 16.53687000 0.00370400 0.00370400 -0.00872200 +Ge 9.69320000 6.88200000 26.88620000 -0.00025700 -0.00025700 -0.01084500 +Ge 6.87850000 6.87850000 18.01761000 0.00317100 0.00317100 0.00811300 +Ge 9.68705000 6.87585000 20.97488000 0.00161000 0.00161000 0.01238800 +Ge 8.28989000 5.47869000 25.40538000 -0.00119000 -0.00119000 -0.01899200 +Ge 8.28457000 5.47337000 19.49363000 0.00160400 0.00160400 -0.01206800 +Ge 8.29073000 5.47953000 13.58242000 -0.00027400 -0.00027400 0.01090600 +Ge 6.88824000 4.07704000 26.88620000 -0.00025700 -0.00025700 -0.01084500 +Ge 6.88209000 4.07089000 20.97488000 0.00161000 0.00161000 0.01238800 +Ge 6.88742000 4.07623000 15.06321000 -0.00119300 -0.00119300 0.01920100 +Ge 5.48494000 2.67374000 25.40538000 -0.00119000 -0.00119000 -0.01899200 +Ge 9.69238000 6.88118000 15.06322000 -0.00119300 -0.00119300 0.01920100 +Ge 6.87907000 6.87907000 23.93171000 0.00370800 0.00370800 0.00858500 +Ge 5.47953000 8.29073000 13.58242000 -0.00027400 -0.00027400 0.01090600 +Ge 5.47337000 8.28457000 19.49363000 0.00160400 0.00160400 -0.01206800 +Ge 6.88475000 1.26235000 18.01761000 0.00317100 0.00317100 0.00811300 +Ge 5.46979000 11.09218000 22.45094000 0.00315600 0.00315600 -0.00820000 +Ge 5.47035000 11.09274000 16.53687000 0.00370400 0.00370400 -0.00872200 +Ge 9.68402000 9.68403000 23.93171000 0.00370800 0.00370800 0.00858500 +Ge 9.68346000 9.68346000 18.01761000 0.00317100 0.00317100 0.00811300 +Ge 8.28099000 8.28099000 22.45094000 0.00315600 0.00315600 -0.00820000 +Ge 8.28154000 8.28155000 16.53687000 0.00370400 0.00370400 -0.00872200 +Ge 9.69944000 1.26584000 26.88620000 -0.00025700 -0.00025700 -0.01084500 +Ge 9.69329000 1.25969000 20.97488000 0.00161000 0.00161000 0.01238800 +Ge 9.69862000 1.26503000 15.06321000 -0.00119300 -0.00119300 0.01920100 +Ge 8.28365000 11.09485000 25.40538000 -0.00119000 -0.00119000 -0.01899200 +Ge 8.27833000 11.08953000 19.49363000 0.00160400 0.00160400 -0.01206800 +Ge 8.28449000 11.09568000 13.58242000 -0.00027400 -0.00027400 0.01090600 +Ge 6.88200000 9.69320000 26.88620000 -0.00025700 -0.00025700 -0.01084500 +Ge 6.87585000 9.68705000 20.97488000 0.00161000 0.00161000 0.01238800 +Ge 6.88118000 9.69238000 15.06321000 -0.00119300 -0.00119300 0.01920100 +Ge 5.47869000 8.28989000 25.40538000 -0.00119000 -0.00119000 -0.01899200 +Ge 5.47961000 2.66841000 19.49364000 0.00160400 0.00160400 -0.01206800 +Ge 5.48577000 2.67457000 13.58242000 -0.00027400 -0.00027400 0.01090600 +Ge 6.88531000 1.26291000 23.93171000 0.00370800 0.00370800 0.00858500 +Ge 1.26859000 1.26859000 18.01761000 0.00317100 0.00317100 0.00811300 +Ge 11.09274000 5.47035000 16.53687000 0.00370400 0.00370400 -0.00872200 +Ge 4.07411000 4.07411000 23.93171000 0.00370800 0.00370800 0.00858500 +Ge 4.07354000 4.07354000 18.01761000 0.00317100 0.00317100 0.00811300 +Ge 2.67107000 2.67107000 22.45094000 0.00315600 0.00315600 -0.00820000 +Ge 2.67163000 2.67163000 16.53687000 0.00370400 0.00370400 -0.00872200 +Ge 4.07704000 6.88824000 26.88620000 -0.00025700 -0.00025700 -0.01084500 +Ge 4.07623000 6.88742000 15.06321000 -0.00119300 -0.00119300 0.01920100 +Ge 11.09218000 5.46979000 22.45094000 0.00315600 0.00315600 -0.00820000 +Ge 2.67374000 5.48494000 25.40538000 -0.00119000 -0.00119000 -0.01899200 +Ge 2.67457000 5.48577000 13.58242000 -0.00027400 -0.00027400 0.01090600 +Ge 1.27208000 4.08328000 26.88620000 -0.00025700 -0.00025700 -0.01084500 +Ge 1.26593000 4.07713000 20.97488000 0.00161000 0.00161000 0.01238800 +Ge 1.27127000 4.08247000 15.06321000 -0.00119300 -0.00119300 0.01920100 +Ge 11.10109000 2.66750000 25.40538000 -0.00119000 -0.00119000 -0.01899200 +Ge 11.09577000 2.66217000 19.49363000 0.00160400 0.00160400 -0.01206800 +Ge 1.26915000 1.26915000 23.93171000 0.00370800 0.00370800 0.00858500 +Ge 2.66841000 5.47961000 19.49363000 0.00160400 0.00160400 -0.01206800 +Ge 1.26235000 6.88475000 18.01761000 0.00317100 0.00317100 0.00811300 +Ge 4.07089000 6.88209000 20.97488000 0.00161000 0.00161000 0.01238800 +Ge 11.09569000 8.28449000 13.58242000 -0.00027400 -0.00027400 0.01090600 +Ge 1.26291000 6.88531000 23.93171000 0.00370800 0.00370800 0.00858500 +Ge 11.08650000 11.08650000 16.53687000 0.00370400 0.00370400 -0.00872200 +Ge 4.06787000 9.69027000 23.93171000 0.00370800 0.00370800 0.00858500 +Ge 4.06730000 9.68970000 18.01761000 0.00317100 0.00317100 0.00811300 +Ge 2.66483000 8.28723000 22.45094000 0.00315600 0.00315600 -0.00820000 +Ge 2.66539000 8.28779000 16.53687000 0.00370400 0.00370400 -0.00872200 +Ge 4.07713000 1.26593000 20.97488000 0.00161000 0.00161000 0.01238800 +Ge 4.08247000 1.27127000 15.06321000 -0.00119300 -0.00119300 0.01920100 +Ge 4.08328000 1.27208000 26.88620000 -0.00025700 -0.00025700 -0.01084500 +Ge 11.08594000 11.08594000 22.45094000 0.00315600 0.00315600 -0.00820000 +Ge 2.66217000 11.09577000 19.49363000 0.00160400 0.00160400 -0.01206800 +Ge 2.66833000 11.10193000 13.58242000 -0.00027400 -0.00027400 0.01090600 +Ge 1.26584000 9.69944000 26.88620000 -0.00025700 -0.00025700 -0.01084500 +Ge 1.25969000 9.69329000 20.97488000 0.00161000 0.00161000 0.01238800 +Ge 1.26503000 9.69863000 15.06321000 -0.00119300 -0.00119300 0.01920100 +Ge 11.09485000 8.28365000 25.40538000 -0.00119000 -0.00119000 -0.01899200 +Ge 11.08953000 8.27833000 19.49363000 0.00160400 0.00160400 -0.01206800 +Ge 2.66750000 11.10109000 25.40538000 -0.00119000 -0.00119000 -0.01899200 +Si 9.69856000 4.07616000 12.17905000 -0.00232300 -0.00232300 0.03654500 +Si 5.48967000 2.67847000 2.86171000 -0.00212600 -0.00212600 -0.02677000 +Si 9.70334000 1.26975000 9.51329000 -0.00211400 -0.00211400 0.02685400 +Si 9.70355000 1.26996000 4.19430000 -0.00097700 -0.00097700 -0.00053200 +Si 8.28859000 11.09979000 8.18065000 -0.00098000 -0.00098000 0.00085500 +Si 8.28838000 11.09958000 2.86171000 -0.00212600 -0.00212600 -0.02677000 +Si 9.70071000 4.07831000 6.85336000 -0.00117300 -0.00117300 0.00811400 +Si 5.48079000 11.10319000 5.52158000 -0.00119100 -0.00119100 -0.00801600 +Si 8.29656000 2.67417000 10.84722000 -0.00041300 -0.00041300 0.01366300 +Si 8.29823000 2.67583000 5.52158000 -0.00119100 -0.00119100 -0.00801600 +Si 8.29609000 2.67369000 0.19602000 -0.00232800 -0.00232800 -0.03699800 +Si 6.89360000 1.27120000 12.17905000 -0.00232300 -0.00232300 0.03654500 +Si 6.89575000 1.27335000 6.85336000 -0.00117300 -0.00117300 0.00811400 +Si 6.89409000 1.27169000 1.52784000 -0.00041400 -0.00041400 -0.01408000 +Si 5.47912000 11.10152000 10.84722000 -0.00041300 -0.00041300 0.01366300 +Si 5.48987000 2.67867000 8.18065000 -0.00098000 -0.00098000 0.00085500 +Si 9.69905000 4.07665000 1.52784000 -0.00041400 -0.00041400 -0.01408000 +Si 6.89235000 4.08115000 4.19430000 -0.00097700 -0.00097700 -0.00053200 +Si 5.48363000 8.29483000 8.18065000 -0.00098000 -0.00098000 0.00085500 +Si 5.48489000 5.48489000 0.19602000 -0.00232800 -0.00232800 -0.03699800 +Si 5.47864000 11.10104000 0.19602000 -0.00232800 -0.00232800 -0.03699800 +Si 5.48343000 8.29462000 2.86171000 -0.00212600 -0.00212600 -0.02677000 +Si 9.69710000 6.88590000 9.51329000 -0.00211400 -0.00211400 0.02685400 +Si 9.69731000 6.88611000 4.19430000 -0.00097700 -0.00097700 -0.00053200 +Si 8.29483000 5.48363000 8.18065000 -0.00098000 -0.00098000 0.00085500 +Si 8.29463000 5.48343000 2.86171000 -0.00212600 -0.00212600 -0.02677000 +Si 9.69232000 9.69232000 12.17905000 -0.00232300 -0.00232300 0.03654500 +Si 9.69447000 9.69447000 6.85336000 -0.00117300 -0.00117300 0.00811400 +Si 9.69281000 9.69281000 1.52784000 -0.00041400 -0.00041400 -0.01408000 +Si 8.29032000 8.29032000 10.84722000 -0.00041300 -0.00041300 0.01366300 +Si 8.29199000 8.29199000 5.52158000 -0.00119100 -0.00119100 -0.00801600 +Si 8.28984000 8.28984000 0.19602000 -0.00232800 -0.00232800 -0.03699800 +Si 6.88736000 6.88736000 12.17905000 -0.00232300 -0.00232300 0.03654500 +Si 6.88951000 6.88951000 6.85336000 -0.00117300 -0.00117300 0.00811400 +Si 6.88785000 6.88785000 1.52784000 -0.00041400 -0.00041400 -0.01408000 +Si 5.48537000 5.48537000 10.84722000 -0.00041300 -0.00041300 0.01366300 +Si 5.48703000 5.48703000 5.52158000 -0.00119100 -0.00119100 -0.00801600 +Si 6.89214000 4.08094000 9.51329000 -0.00211400 -0.00211400 0.02685400 +Si 1.26975000 9.70334000 9.51329000 -0.00211400 -0.00211400 0.02685400 +Si 11.10104000 5.47864000 0.19602000 -0.00232800 -0.00232800 -0.03699800 +Si 11.09979000 8.28859000 8.18065000 -0.00098000 -0.00098000 0.00085500 +Si 4.08740000 1.27620000 4.19430000 -0.00097700 -0.00097700 -0.00053200 +Si 2.67243000 11.10603000 8.18065000 -0.00098000 -0.00098000 0.00085500 +Si 2.67223000 11.10582000 2.86171000 -0.00212600 -0.00212600 -0.02677000 +Si 4.08240000 4.08240000 12.17905000 -0.00232300 -0.00232300 0.03654500 +Si 4.08455000 4.08455000 6.85337000 -0.00117300 -0.00117300 0.00811400 +Si 4.08289000 4.08289000 1.52784000 -0.00041400 -0.00041400 -0.01408000 +Si 2.68041000 2.68041000 10.84722000 -0.00041300 -0.00041300 0.01366300 +Si 4.08719000 1.27599000 9.51329000 -0.00211400 -0.00211400 0.02685400 +Si 2.68207000 2.68207000 5.52158000 -0.00119100 -0.00119100 -0.00801600 +Si 1.27745000 1.27745000 12.17905000 -0.00232300 -0.00232300 0.03654500 +Si 1.27959000 1.27959000 6.85337000 -0.00117300 -0.00117300 0.00811400 +Si 1.27794000 1.27793000 1.52784000 -0.00041400 -0.00041400 -0.01408000 +Si 11.09528000 11.09528000 10.84722000 -0.00041300 -0.00041300 0.01366300 +Si 11.09694000 11.09694000 5.52158000 -0.00119100 -0.00119100 -0.00801600 +Si 11.09480000 11.09480000 0.19602000 -0.00232800 -0.00232800 -0.03699800 +Si 6.88611000 9.69731000 4.19430000 -0.00097700 -0.00097700 -0.00053200 +Si 2.67993000 2.67993000 0.19602000 -0.00232800 -0.00232800 -0.03699800 +Si 11.10582000 2.67223000 2.86171000 -0.00212600 -0.00212600 -0.02677000 +Si 11.10603000 2.67243000 8.18065000 -0.00098000 -0.00098000 0.00085500 +Si 1.27620000 4.08740000 4.19430000 -0.00097700 -0.00097700 -0.00053200 +Si 11.09958000 8.28838000 2.86171000 -0.00212600 -0.00212600 -0.02677000 +Si 4.08094000 6.89214000 9.51329000 -0.00211400 -0.00211400 0.02685400 +Si 4.08115000 6.89235000 4.19430000 -0.00097700 -0.00097700 -0.00053200 +Si 2.67867000 5.48987000 8.18065000 -0.00098000 -0.00098000 0.00085500 +Si 2.67847000 5.48967000 2.86171000 -0.00212600 -0.00212600 -0.02677000 +Si 4.07616000 9.69856000 12.17905000 -0.00232300 -0.00232300 0.03654500 +Si 4.07831000 9.70071000 6.85336000 -0.00117300 -0.00117300 0.00811400 +Si 4.07665000 9.69905000 1.52784000 -0.00041400 -0.00041400 -0.01408000 +Si 2.67417000 8.29657000 10.84722000 -0.00041300 -0.00041300 0.01366300 +Si 2.67583000 8.29823000 5.52158000 -0.00119100 -0.00119100 -0.00801600 +Si 2.67369000 8.29609000 0.19602000 -0.00232800 -0.00232800 -0.03699800 +Si 1.27121000 6.89360000 12.17905000 -0.00232300 -0.00232300 0.03654500 +Si 1.27335000 6.89575000 6.85336000 -0.00117300 -0.00117300 0.00811400 +Si 1.27169000 6.89409000 1.52784000 -0.00041400 -0.00041400 -0.01408000 +Si 11.10152000 5.47912000 10.84722000 -0.00041300 -0.00041300 0.01366300 +Si 11.10319000 5.48079000 5.52158000 -0.00119100 -0.00119100 -0.00801600 +Si 1.27599000 4.08719000 9.51329000 -0.00211400 -0.00211400 0.02685400 +Si 1.26995000 9.70355000 4.19430000 -0.00097700 -0.00097700 -0.00053200 +Si 6.88590000 9.69710000 9.51329000 -0.00211400 -0.00211400 0.02685400 +160 +Lattice="11.232533491 -0.011947298 -4.83e-07 -0.011947298 11.232533491 -4.83e-07 -1.473e-06 -1.473e-06 28.093876731" Properties=species:S:1:pos:R:3:forces:R:3 magmom=4.17e-05 stress="-7.263868320702937e-05 -0.00040514259887020814 -1.1234716426589864e-07 -0.00040514259887020814 -7.263868320702937e-05 -1.1234716426589864e-07 -1.1234716426589864e-07 -1.1234716426589864e-07 -8.040312055962813e-05" free_energy=-790.54860374 energy=-790.54723104 pbc="T T T" +Ge 11.10231000 2.66895000 13.58235000 -0.00085300 -0.00085300 0.01267100 +Ge 5.47636000 5.47636000 22.45095000 0.00342700 0.00342700 -0.00452400 +Ge 5.47695000 5.47695000 16.53689000 0.00336100 0.00336100 -0.00622700 +Ge 9.69065000 4.06841000 23.93209000 0.00336500 0.00336500 0.00600500 +Ge 9.69005000 4.06781000 18.01801000 0.00344400 0.00344400 0.00438200 +Ge 8.28748000 2.66524000 22.45095000 0.00342700 0.00342700 -0.00452400 +Ge 8.28807000 2.66583000 16.53689000 0.00336100 0.00336100 -0.00622700 +Ge 9.69375000 6.88263000 26.88666000 -0.00084300 -0.00084300 -0.01249200 +Ge 6.87893000 6.87893000 18.01801000 0.00344400 0.00344400 0.00438200 +Ge 9.68756000 6.87644000 20.97526000 0.00154200 0.00154200 0.00892200 +Ge 8.29029000 5.47917000 25.40556000 -0.00064700 -0.00064700 -0.01638000 +Ge 8.28499000 5.47387000 19.49364000 0.00153700 0.00153700 -0.00853400 +Ge 8.29119000 5.48007000 13.58236000 -0.00085300 -0.00085300 0.01267100 +Ge 6.88861000 4.07749000 26.88666000 -0.00084300 -0.00084300 -0.01249200 +Ge 6.88241000 4.07129000 20.97526000 0.00154200 0.00154200 0.00892200 +Ge 6.88773000 4.07661000 15.06342000 -0.00065900 -0.00065900 0.01664200 +Ge 5.48515000 2.67403000 25.40556000 -0.00064700 -0.00064700 -0.01638000 +Ge 9.69288000 6.88176000 15.06342000 -0.00065900 -0.00065900 0.01664200 +Ge 6.87953000 6.87953000 23.93209000 0.00336500 0.00336500 0.00600500 +Ge 5.48007000 8.29119000 13.58235000 -0.00085300 -0.00085300 0.01267100 +Ge 5.47387000 8.28499000 19.49364000 0.00153700 0.00153700 -0.00853400 +Ge 6.88490000 1.26266000 18.01801000 0.00344400 0.00344400 0.00438200 +Ge 5.47039000 11.09263000 22.45094000 0.00342700 0.00342700 -0.00452400 +Ge 5.47098000 11.09322000 16.53690000 0.00336100 0.00336100 -0.00622700 +Ge 9.68468000 9.68468000 23.93209000 0.00336500 0.00336500 0.00600500 +Ge 9.68408000 9.68408000 18.01801000 0.00344400 0.00344400 0.00438200 +Ge 8.28151000 8.28151000 22.45094000 0.00342700 0.00342700 -0.00452400 +Ge 8.28210000 8.28210000 16.53689000 0.00336100 0.00336100 -0.00622700 +Ge 9.69973000 1.26637000 26.88666000 -0.00084300 -0.00084300 -0.01249200 +Ge 9.69353000 1.26017000 20.97526000 0.00154200 0.00154200 0.00892200 +Ge 9.69885000 1.26549000 15.06342000 -0.00065900 -0.00065900 0.01664200 +Ge 8.28432000 11.09544000 25.40556000 -0.00064700 -0.00064700 -0.01638000 +Ge 8.27901000 11.09013000 19.49364000 0.00153700 0.00153700 -0.00853400 +Ge 8.28522000 11.09634000 13.58235000 -0.00085300 -0.00085300 0.01267100 +Ge 6.88263000 9.69375000 26.88666000 -0.00084300 -0.00084300 -0.01249200 +Ge 6.87644000 9.68756000 20.97526000 0.00154200 0.00154200 0.00892200 +Ge 6.88176000 9.69288000 15.06342000 -0.00065900 -0.00065900 0.01664200 +Ge 5.47917000 8.29030000 25.40556000 -0.00064700 -0.00064700 -0.01638000 +Ge 5.47984000 2.66872000 19.49364000 0.00153700 0.00153700 -0.00853400 +Ge 5.48605000 2.67492000 13.58235000 -0.00085300 -0.00085300 0.01267100 +Ge 6.88550000 1.26326000 23.93209000 0.00336500 0.00336500 0.00600500 +Ge 1.26864000 1.26864000 18.01801000 0.00344400 0.00344400 0.00438200 +Ge 11.09322000 5.47098000 16.53689000 0.00336100 0.00336100 -0.00622700 +Ge 4.07438000 4.07438000 23.93209000 0.00336500 0.00336500 0.00600500 +Ge 4.07378000 4.07378000 18.01801000 0.00344400 0.00344400 0.00438200 +Ge 2.67121000 2.67121000 22.45095000 0.00342700 0.00342700 -0.00452400 +Ge 2.67181000 2.67181000 16.53690000 0.00336100 0.00336100 -0.00622700 +Ge 4.07749000 6.88861000 26.88666000 -0.00084300 -0.00084300 -0.01249200 +Ge 4.07661000 6.88773000 15.06342000 -0.00065900 -0.00065900 0.01664200 +Ge 11.09263000 5.47039000 22.45095000 0.00342700 0.00342700 -0.00452400 +Ge 2.67403000 5.48515000 25.40556000 -0.00064700 -0.00064700 -0.01638000 +Ge 2.67492000 5.48604000 13.58235000 -0.00085300 -0.00085300 0.01267100 +Ge 1.27234000 4.08346000 26.88666000 -0.00084300 -0.00084300 -0.01249200 +Ge 1.26615000 4.07727000 20.97526000 0.00154200 0.00154200 0.00892200 +Ge 1.27146000 4.08258000 15.06342000 -0.00065900 -0.00065900 0.01664200 +Ge 11.10142000 2.66805000 25.40556000 -0.00064700 -0.00064700 -0.01638000 +Ge 11.09611000 2.66275000 19.49364000 0.00153700 0.00153700 -0.00853400 +Ge 1.26924000 1.26924000 23.93209000 0.00336500 0.00336500 0.00600500 +Ge 2.66872000 5.47984000 19.49364000 0.00153700 0.00153700 -0.00853400 +Ge 1.26266000 6.88490000 18.01801000 0.00344400 0.00344400 0.00438200 +Ge 4.07129000 6.88241000 20.97526000 0.00154200 0.00154200 0.00892200 +Ge 11.09634000 8.28522000 13.58235000 -0.00085300 -0.00085300 0.01267100 +Ge 1.26326000 6.88550000 23.93209000 0.00336500 0.00336500 0.00600500 +Ge 11.08725000 11.08725000 16.53690000 0.00336100 0.00336100 -0.00622700 +Ge 4.06841000 9.69065000 23.93209000 0.00336500 0.00336500 0.00600500 +Ge 4.06781000 9.69005000 18.01801000 0.00344400 0.00344400 0.00438200 +Ge 2.66524000 8.28748000 22.45095000 0.00342700 0.00342700 -0.00452400 +Ge 2.66583000 8.28807000 16.53689000 0.00336100 0.00336100 -0.00622700 +Ge 4.07727000 1.26615000 20.97526000 0.00154200 0.00154200 0.00892200 +Ge 4.08259000 1.27146000 15.06342000 -0.00065900 -0.00065900 0.01664200 +Ge 4.08346000 1.27234000 26.88666000 -0.00084300 -0.00084300 -0.01249200 +Ge 11.08665000 11.08665000 22.45095000 0.00342700 0.00342700 -0.00452400 +Ge 2.66275000 11.09611000 19.49364000 0.00153700 0.00153700 -0.00853400 +Ge 2.66895000 11.10231000 13.58235000 -0.00085300 -0.00085300 0.01267100 +Ge 1.26637000 9.69973000 26.88666000 -0.00084300 -0.00084300 -0.01249200 +Ge 1.26017000 9.69353000 20.97526000 0.00154200 0.00154200 0.00892200 +Ge 1.26549000 9.69885000 15.06342000 -0.00065900 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2.67412000 0.19617000 -0.00183100 -0.00183100 -0.03542000 +Si 6.89378000 1.27154000 12.17903000 -0.00182100 -0.00182100 0.03488800 +Si 6.89595000 1.27371000 6.85345000 -0.00112500 -0.00112500 0.00760600 +Si 6.89432000 1.27208000 1.52813000 -0.00086900 -0.00086900 -0.01682900 +Si 5.47979000 11.10204000 10.84706000 -0.00087300 -0.00087300 0.01626300 +Si 5.49013000 2.67901000 8.18063000 -0.00115700 -0.00115700 0.00185200 +Si 9.69947000 4.07723000 1.52813000 -0.00086900 -0.00086900 -0.01682900 +Si 6.89270000 4.08158000 4.19444000 -0.00115500 -0.00115500 -0.00140900 +Si 5.48415000 8.29527000 8.18063000 -0.00115700 -0.00115700 0.00185200 +Si 5.48524000 5.48524000 0.19617000 -0.00183100 -0.00183100 -0.03542000 +Si 5.47927000 11.10151000 0.19617000 -0.00183100 -0.00183100 -0.03542000 +Si 5.48393000 8.29505000 2.86173000 -0.00186000 -0.00186000 -0.02383200 +Si 9.69762000 6.88650000 9.51339000 -0.00184700 -0.00184700 0.02401800 +Si 9.69785000 6.88673000 4.19443000 -0.00115500 -0.00115500 -0.00140900 +Si 8.29527000 5.48415000 8.18063000 -0.00115700 -0.00115700 0.00185200 +Si 8.29505000 5.48393000 2.86173000 -0.00186000 -0.00186000 -0.02383200 +Si 9.69296000 9.69296000 12.17903000 -0.00182100 -0.00182100 0.03488800 +Si 9.69513000 9.69513000 6.85345000 -0.00112500 -0.00112500 0.00760600 +Si 9.69349000 9.69349000 1.52813000 -0.00086900 -0.00086900 -0.01682900 +Si 8.29092000 8.29092000 10.84706000 -0.00087300 -0.00087300 0.01626300 +Si 8.29255000 8.29255000 5.52162000 -0.00113400 -0.00113400 -0.00760100 +Si 8.29039000 8.29039000 0.19617000 -0.00183100 -0.00183100 -0.03542000 +Si 6.88781000 6.88781000 12.17903000 -0.00182100 -0.00182100 0.03488800 +Si 6.88998000 6.88998000 6.85345000 -0.00112500 -0.00112500 0.00760600 +Si 6.88835000 6.88835000 1.52813000 -0.00086900 -0.00086900 -0.01682900 +Si 5.48577000 5.48577000 10.84706000 -0.00087300 -0.00087300 0.01626300 +Si 5.48741000 5.48741000 5.52162000 -0.00113400 -0.00113400 -0.00760100 +Si 6.89247000 4.08135000 9.51339000 -0.00184700 -0.00184700 0.02401800 +Si 1.27023000 9.70359000 9.51339000 -0.00184700 -0.00184700 0.02401800 +Si 11.10151000 5.47927000 0.19617000 -0.00183100 -0.00183100 -0.03542000 +Si 11.10042000 8.28930000 8.18063000 -0.00115700 -0.00115700 0.00185200 +Si 4.08756000 1.27644000 4.19444000 -0.00115500 -0.00115500 -0.00140900 +Si 2.67303000 11.10639000 8.18063000 -0.00115700 -0.00115700 0.00185200 +Si 2.67281000 11.10617000 2.86173000 -0.00186000 -0.00186000 -0.02383200 +Si 4.08266000 4.08266000 12.17903000 -0.00182100 -0.00182100 0.03488800 +Si 4.08483000 4.08483000 6.85345000 -0.00112500 -0.00112500 0.00760600 +Si 4.08320000 4.08320000 1.52813000 -0.00086900 -0.00086900 -0.01682900 +Si 2.68062000 2.68062000 10.84706000 -0.00087300 -0.00087300 0.01626300 +Si 4.08733000 1.27621000 9.51339000 -0.00184700 -0.00184700 0.02401800 +Si 2.68226000 2.68226000 5.52162000 -0.00113400 -0.00113400 -0.00760100 +Si 1.27752000 1.27752000 12.17903000 -0.00182100 -0.00182100 0.03488800 +Si 1.27969000 1.27969000 6.85345000 -0.00112500 -0.00112500 0.00760600 +Si 1.27805000 1.27805000 1.52813000 -0.00086900 -0.00086900 -0.01682900 +Si 11.09606000 11.09606000 10.84706000 -0.00087300 -0.00087300 0.01626300 +Si 11.09770000 11.09770000 5.52162000 -0.00113400 -0.00113400 -0.00760100 +Si 11.09553000 11.09554000 0.19617000 -0.00183100 -0.00183100 -0.03542000 +Si 6.88673000 9.69785000 4.19443000 -0.00115500 -0.00115500 -0.00140900 +Si 2.68010000 2.68009000 0.19617000 -0.00183100 -0.00183100 -0.03542000 +Si 11.10617000 2.67281000 2.86173000 -0.00186000 -0.00186000 -0.02383200 +Si 11.10639000 2.67303000 8.18063000 -0.00115700 -0.00115700 0.00185200 +Si 1.27644000 4.08756000 4.19443000 -0.00115500 -0.00115500 -0.00140900 +Si 11.10020000 8.28908000 2.86173000 -0.00186000 -0.00186000 -0.02383200 +Si 4.08135000 6.89247000 9.51339000 -0.00184700 -0.00184700 0.02401800 +Si 4.08158000 6.89270000 4.19444000 -0.00115500 -0.00115500 -0.00140900 +Si 2.67901000 5.49013000 8.18063000 -0.00115700 -0.00115700 0.00185200 +Si 2.67878000 5.48990000 2.86173000 -0.00186000 -0.00186000 -0.02383200 +Si 4.07669000 9.69893000 12.17903000 -0.00182100 -0.00182100 0.03488800 +Si 4.07886000 9.70110000 6.85345000 -0.00112500 -0.00112500 0.00760600 +Si 4.07723000 9.69947000 1.52813000 -0.00086900 -0.00086900 -0.01682900 +Si 2.67465000 8.29689000 10.84706000 -0.00087300 -0.00087300 0.01626300 +Si 2.67629000 8.29853000 5.52162000 -0.00113400 -0.00113400 -0.00760100 +Si 2.67412000 8.29636000 0.19617000 -0.00183100 -0.00183100 -0.03542000 +Si 1.27154000 6.89378000 12.17903000 -0.00182100 -0.00182100 0.03488800 +Si 1.27371000 6.89595000 6.85345000 -0.00112500 -0.00112500 0.00760600 +Si 1.27208000 6.89432000 1.52813000 -0.00086900 -0.00086900 -0.01682900 +Si 11.10204000 5.47980000 10.84706000 -0.00087300 -0.00087300 0.01626300 +Si 11.10367000 5.48143000 5.52162000 -0.00113400 -0.00113400 -0.00760100 +Si 1.27621000 4.08733000 9.51339000 -0.00184700 -0.00184700 0.02401800 +Si 1.27046000 9.70382000 4.19443000 -0.00115500 -0.00115500 -0.00140900 +Si 6.88650000 9.69762000 9.51339000 -0.00184700 -0.00184700 0.02401800 +160 +Lattice="11.232335697 -0.009273463 -3.83e-07 -0.009273463 11.232335697 -3.83e-07 -1.223e-06 -1.223e-06 28.095161913" Properties=species:S:1:pos:R:3:forces:R:3 magmom=3.76e-05 stress="-7.335645675650593e-05 -0.00023089838860292523 -8.738112776236562e-08 -0.00023089838860292523 -7.335645675650593e-05 -8.738112776236562e-08 -8.738112776236562e-08 -8.738112776236562e-08 -8.836728620425518e-05" free_energy=-790.55184314 energy=-790.55053261 pbc="T T T" +Ge 11.10251000 2.67130000 13.58477000 0.00244700 0.00244700 0.01621300 +Ge 5.47796000 5.47796000 22.45288000 0.00165600 0.00165600 -0.01453700 +Ge 5.47837000 5.47837000 16.53804000 0.00499800 0.00499800 -0.00467900 +Ge 9.69166000 4.07086000 23.93275000 0.00498400 0.00498400 0.00517100 +Ge 9.69124000 4.07044000 18.01790000 0.00164700 0.00164700 0.01491200 +Ge 8.28836000 2.66756000 22.45288000 0.00165600 0.00165600 -0.01453700 +Ge 8.28877000 2.66797000 16.53804000 0.00499800 0.00499800 -0.00467900 +Ge 9.69498000 6.88458000 26.88615000 0.00250300 0.00250300 -0.01698900 +Ge 6.88084000 6.88084000 18.01790000 0.00164700 0.00164700 0.01491200 +Ge 9.68916000 6.87875000 20.97574000 0.00181500 0.00181500 0.01523000 +Ge 8.29156000 5.48115000 25.40615000 -0.00365300 -0.00365300 -0.01729200 +Ge 8.28627000 5.47587000 19.49507000 0.00181400 0.00181400 -0.01546300 +Ge 8.29211000 5.48170000 13.58477000 0.00244700 0.00244700 0.01621300 +Ge 6.88921000 4.07881000 26.88615000 0.00250300 0.00250300 -0.01698900 +Ge 6.88339000 4.07299000 20.97574000 0.00181500 0.00181500 0.01523000 +Ge 6.88868000 4.07828000 15.06472000 -0.00361000 -0.00361000 0.01698900 +Ge 5.48579000 2.67539000 25.40615000 -0.00365300 -0.00365300 -0.01729200 +Ge 9.69444000 6.88404000 15.06472000 -0.00361000 -0.00361000 0.01698900 +Ge 6.88126000 6.88126000 23.93275000 0.00498400 0.00498400 0.00517100 +Ge 5.48170000 8.29211000 13.58477000 0.00244700 0.00244700 0.01621300 +Ge 5.47587000 8.28627000 19.49507000 0.00181400 0.00181400 -0.01546300 +Ge 6.88548000 1.26467000 18.01790000 0.00164700 0.00164700 0.01491200 +Ge 5.47332000 11.09413000 22.45287000 0.00165600 0.00165600 -0.01453700 +Ge 5.47373000 11.09454000 16.53804000 0.00499800 0.00499800 -0.00467900 +Ge 9.68702000 9.68702000 23.93275000 0.00498400 0.00498400 0.00517100 +Ge 9.68661000 9.68661000 18.01790000 0.00164700 0.00164700 0.01491200 +Ge 8.28373000 8.28373000 22.45287000 0.00165600 0.00165600 -0.01453700 +Ge 8.28414000 8.28414000 16.53804000 0.00499800 0.00499800 -0.00467900 +Ge 9.69961000 1.26841000 26.88615000 0.00250300 0.00250300 -0.01698900 +Ge 9.69379000 1.26259000 20.97574000 0.00181500 0.00181500 0.01523000 +Ge 9.69908000 1.26787000 15.06472000 -0.00361000 -0.00361000 0.01698900 +Ge 8.28692000 11.09732000 25.40615000 -0.00365300 -0.00365300 -0.01729200 +Ge 8.28164000 11.09204000 19.49507000 0.00181400 0.00181400 -0.01546300 +Ge 8.28747000 11.09787000 13.58477000 0.00244700 0.00244700 0.01621300 +Ge 6.88458000 9.69498000 26.88615000 0.00250300 0.00250300 -0.01698900 +Ge 6.87875000 9.68916000 20.97574000 0.00181500 0.00181500 0.01523000 +Ge 6.88404000 9.69444000 15.06472000 -0.00361000 -0.00361000 0.01698900 +Ge 5.48115000 8.29156000 25.40615000 -0.00365300 -0.00365300 -0.01729200 +Ge 5.48051000 2.67011000 19.49507000 0.00181400 0.00181400 -0.01546300 +Ge 5.48634000 2.67594000 13.58477000 0.00244700 0.00244700 0.01621300 +Ge 6.88589000 1.26509000 23.93275000 0.00498400 0.00498400 0.00517100 +Ge 1.26931000 1.26931000 18.01790000 0.00164700 0.00164700 0.01491200 +Ge 11.09454000 5.47373000 16.53804000 0.00499800 0.00499800 -0.00467900 +Ge 4.07549000 4.07549000 23.93275000 0.00498400 0.00498400 0.00517100 +Ge 4.07508000 4.07508000 18.01790000 0.00164700 0.00164700 0.01491200 +Ge 2.67220000 2.67220000 22.45288000 0.00165600 0.00165600 -0.01453700 +Ge 2.67261000 2.67260000 16.53804000 0.00499800 0.00499800 -0.00467900 +Ge 4.07881000 6.88921000 26.88615000 0.00250300 0.00250300 -0.01698900 +Ge 4.07828000 6.88868000 15.06472000 -0.00361000 -0.00361000 0.01698900 +Ge 11.09413000 5.47333000 22.45288000 0.00165600 0.00165600 -0.01453700 +Ge 2.67539000 5.48579000 25.40615000 -0.00365300 -0.00365300 -0.01729200 +Ge 2.67594000 5.48634000 13.58477000 0.00244700 0.00244700 0.01621300 +Ge 1.27304000 4.08345000 26.88615000 0.00250300 0.00250300 -0.01698900 +Ge 1.26722000 4.07763000 20.97574000 0.00181500 0.00181500 0.01523000 +Ge 1.27251000 4.08291000 15.06472000 -0.00361000 -0.00361000 0.01698900 +Ge 11.10196000 2.67075000 25.40615000 -0.00365300 -0.00365300 -0.01729200 +Ge 11.09668000 2.66547000 19.49507000 0.00181400 0.00181400 -0.01546300 +Ge 1.26973000 1.26972000 23.93275000 0.00498400 0.00498400 0.00517100 +Ge 2.67011000 5.48051000 19.49507000 0.00181400 0.00181400 -0.01546300 +Ge 1.26467000 6.88548000 18.01790000 0.00164700 0.00164700 0.01491200 +Ge 4.07299000 6.88339000 20.97574000 0.00181500 0.00181500 0.01523000 +Ge 11.09787000 8.28747000 13.58477000 0.00244700 0.00244700 0.01621300 +Ge 1.26509000 6.88589000 23.93276000 0.00498400 0.00498400 0.00517100 +Ge 11.08990000 11.08990000 16.53804000 0.00499800 0.00499800 -0.00467900 +Ge 4.07085000 9.69166000 23.93275000 0.00498400 0.00498400 0.00517100 +Ge 4.07044000 9.69124000 18.01790000 0.00164700 0.00164700 0.01491200 +Ge 2.66756000 8.28836000 22.45288000 0.00165600 0.00165600 -0.01453700 +Ge 2.66797000 8.28877000 16.53804000 0.00499800 0.00499800 -0.00467900 +Ge 4.07763000 1.26722000 20.97574000 0.00181500 0.00181500 0.01523000 +Ge 4.08291000 1.27251000 15.06472000 -0.00361000 -0.00361000 0.01698900 +Ge 4.08345000 1.27304000 26.88615000 0.00250300 0.00250300 -0.01698900 +Ge 11.08949000 11.08949000 22.45288000 0.00165600 0.00165600 -0.01453700 +Ge 2.66547000 11.09668000 19.49507000 0.00181400 0.00181400 -0.01546300 +Ge 2.67130000 11.10251000 13.58477000 0.00244700 0.00244700 0.01621300 +Ge 1.26841000 9.69961000 26.88615000 0.00250300 0.00250300 -0.01698900 +Ge 1.26259000 9.69379000 20.97574000 0.00181500 0.00181500 0.01523000 +Ge 1.26787000 9.69908000 15.06472000 -0.00361000 -0.00361000 0.01698900 +Ge 11.09732000 8.28692000 25.40615000 -0.00365300 -0.00365300 -0.01729200 +Ge 11.09204000 8.28164000 19.49507000 0.00181400 0.00181400 -0.01546300 +Ge 2.67075000 11.10196000 25.40615000 -0.00365300 -0.00365300 -0.01729200 +Si 9.69972000 4.07891000 12.18227000 -0.00409800 -0.00409800 0.02162900 +Si 5.49035000 2.67995000 2.86060000 -0.00288400 -0.00288400 -0.02338500 +Si 9.70364000 1.27243000 9.51513000 -0.00288800 -0.00288800 0.02276100 +Si 9.70379000 1.27259000 4.19405000 -0.00034900 -0.00034900 -0.01110900 +Si 8.29164000 11.10204000 8.18166000 -0.00034300 -0.00034300 0.01053100 +Si 8.29148000 11.10188000 2.86060000 -0.00288400 -0.00288400 -0.02338500 +Si 9.70181000 4.08100000 6.85409000 -0.00129500 -0.00129500 -0.00097600 +Si 5.48389000 11.10469000 5.52152000 -0.00134900 -0.00134900 0.00174400 +Si 8.29716000 2.67636000 10.84988000 0.00135500 0.00135500 0.01516400 +Si 8.29893000 2.67813000 5.52152000 -0.00134900 -0.00134900 0.00174400 +Si 8.29684000 2.67603000 0.19343000 -0.00405900 -0.00405900 -0.02140200 +Si 6.89395000 1.27315000 12.18227000 -0.00409800 -0.00409800 0.02162900 +Si 6.89604000 1.27524000 6.85409000 -0.00129500 -0.00129500 -0.00097600 +Si 6.89429000 1.27348000 1.52578000 0.00131000 0.00131000 -0.01451400 +Si 5.48212000 11.10293000 10.84988000 0.00135500 0.00135500 0.01516400 +Si 5.49051000 2.68010000 8.18166000 -0.00034300 -0.00034300 0.01053100 +Si 9.70005000 4.07925000 1.52578000 0.00131000 0.00131000 -0.01451400 +Si 6.89339000 4.08299000 4.19405000 -0.00034900 -0.00034900 -0.01110900 +Si 5.48587000 8.29627000 8.18166000 -0.00034300 -0.00034300 0.01053100 +Si 5.48643000 5.48643000 0.19343000 -0.00405900 -0.00405900 -0.02140200 +Si 5.48180000 11.10260000 0.19343000 -0.00405900 -0.00405900 -0.02140200 +Si 5.48572000 8.29612000 2.86060000 -0.00288400 -0.00288400 -0.02338500 +Si 9.69900000 6.88860000 9.51513000 -0.00288800 -0.00288800 0.02276100 +Si 9.69916000 6.88875000 4.19405000 -0.00034900 -0.00034900 -0.01110900 +Si 8.29627000 5.48587000 8.18166000 -0.00034300 -0.00034300 0.01053100 +Si 8.29612000 5.48572000 2.86060000 -0.00288400 -0.00288400 -0.02338500 +Si 9.69508000 9.69508000 12.18227000 -0.00409800 -0.00409800 0.02162900 +Si 9.69717000 9.69717000 6.85409000 -0.00129500 -0.00129500 -0.00097600 +Si 9.69541000 9.69541000 1.52579000 0.00131000 0.00131000 -0.01451400 +Si 8.29253000 8.29252000 10.84988000 0.00135500 0.00135500 0.01516400 +Si 8.29429000 8.29429000 5.52152000 -0.00134900 -0.00134900 0.00174400 +Si 8.29220000 8.29220000 0.19343000 -0.00405900 -0.00405900 -0.02140200 +Si 6.88931000 6.88931000 12.18227000 -0.00409800 -0.00409800 0.02162900 +Si 6.89141000 6.89141000 6.85409000 -0.00129500 -0.00129500 -0.00097600 +Si 6.88965000 6.88965000 1.52578000 0.00131000 0.00131000 -0.01451400 +Si 5.48676000 5.48676000 10.84988000 0.00135500 0.00135500 0.01516400 +Si 5.48853000 5.48853000 5.52152000 -0.00134900 -0.00134900 0.00174400 +Si 6.89323000 4.08283000 9.51513000 -0.00288800 -0.00288800 0.02276100 +Si 1.27243000 9.70364000 9.51513000 -0.00288800 -0.00288800 0.02276100 +Si 11.10260000 5.48180000 0.19343000 -0.00405900 -0.00405900 -0.02140200 +Si 11.10204000 8.29164000 8.18166000 -0.00034300 -0.00034300 0.01053100 +Si 4.08763000 1.27722000 4.19405000 -0.00034900 -0.00034900 -0.01110900 +Si 2.67547000 11.10667000 8.18166000 -0.00034300 -0.00034300 0.01053100 +Si 2.67531000 11.10652000 2.86060000 -0.00288400 -0.00288400 -0.02338500 +Si 4.08355000 4.08355000 12.18227000 -0.00409800 -0.00409800 0.02162900 +Si 4.08564000 4.08564000 6.85409000 -0.00129500 -0.00129500 -0.00097600 +Si 4.08388000 4.08388000 1.52579000 0.00131000 0.00131000 -0.01451400 +Si 2.68099000 2.68099000 10.84988000 0.00135500 0.00135500 0.01516400 +Si 4.08747000 1.27707000 9.51513000 -0.00288800 -0.00288800 0.02276100 +Si 2.68276000 2.68276000 5.52152000 -0.00134900 -0.00134900 0.00174400 +Si 1.27778000 1.27778000 12.18227000 -0.00409800 -0.00409800 0.02162900 +Si 1.27988000 1.27988000 6.85409000 -0.00129500 -0.00129500 -0.00097600 +Si 1.27812000 1.27812000 1.52578000 0.00131000 0.00131000 -0.01451400 +Si 11.09829000 11.09829000 10.84988000 0.00135500 0.00135500 0.01516400 +Si 11.10006000 11.10006000 5.52152000 -0.00134900 -0.00134900 0.00174400 +Si 11.09796000 11.09796000 0.19343000 -0.00405900 -0.00405900 -0.02140200 +Si 6.88875000 9.69916000 4.19405000 -0.00034900 -0.00034900 -0.01110900 +Si 2.68067000 2.68067000 0.19343000 -0.00405900 -0.00405900 -0.02140200 +Si 11.10652000 2.67531000 2.86060000 -0.00288400 -0.00288400 -0.02338500 +Si 11.10667000 2.67547000 8.18166000 -0.00034300 -0.00034300 0.01053100 +Si 1.27722000 4.08763000 4.19405000 -0.00034900 -0.00034900 -0.01110900 +Si 11.10188000 8.29148000 2.86060000 -0.00288400 -0.00288400 -0.02338500 +Si 4.08283000 6.89323000 9.51513000 -0.00288800 -0.00288800 0.02276100 +Si 4.08299000 6.89339000 4.19405000 -0.00034900 -0.00034900 -0.01110900 +Si 2.68010000 5.49051000 8.18166000 -0.00034300 -0.00034300 0.01053100 +Si 2.67995000 5.49035000 2.86060000 -0.00288400 -0.00288400 -0.02338500 +Si 4.07891000 9.69972000 12.18227000 -0.00409800 -0.00409800 0.02162900 +Si 4.08100000 9.70181000 6.85409000 -0.00129500 -0.00129500 -0.00097600 +Si 4.07925000 9.70005000 1.52579000 0.00131000 0.00131000 -0.01451400 +Si 2.67636000 8.29716000 10.84988000 0.00135500 0.00135500 0.01516400 +Si 2.67812000 8.29893000 5.52152000 -0.00134900 -0.00134900 0.00174400 +Si 2.67603000 8.29684000 0.19343000 -0.00405900 -0.00405900 -0.02140200 +Si 1.27315000 6.89395000 12.18227000 -0.00409800 -0.00409800 0.02162900 +Si 1.27524000 6.89604000 6.85409000 -0.00129500 -0.00129500 -0.00097600 +Si 1.27348000 6.89428000 1.52579000 0.00131000 0.00131000 -0.01451400 +Si 11.10293000 5.48212000 10.84988000 0.00135500 0.00135500 0.01516400 +Si 11.10469000 5.48389000 5.52152000 -0.00134900 -0.00134900 0.00174400 +Si 1.27707000 4.08747000 9.51513000 -0.00288800 -0.00288800 0.02276100 +Si 1.27259000 9.70379000 4.19405000 -0.00034900 -0.00034900 -0.01110900 +Si 6.88860000 9.69900000 9.51513000 -0.00288800 -0.00288800 0.02276100 +160 +Lattice="11.231823396 -0.002348061 -1.25e-07 -0.002348061 11.231823396 -1.25e-07 -5.78e-07 -5.78e-07 28.098490613" Properties=species:S:1:pos:R:3:forces:R:3 magmom=2.39e-05 stress="-8.269999591795317e-05 0.000234281286549154 -2.4966036503533037e-08 0.000234281286549154 -8.269999591795317e-05 -2.4966036503533037e-08 -2.4966036503533037e-08 -2.4966036503533037e-08 -0.00010832139087970395" free_energy=-790.55519674 energy=-790.55409966 pbc="T T T" +Ge 11.10302000 2.67739000 13.59102000 0.01109600 0.01109600 0.02564400 +Ge 5.48211000 5.48211000 22.45788000 -0.00310100 -0.00310100 -0.03978200 +Ge 5.48204000 5.48204000 16.54099000 0.00924900 0.00924900 0.00012400 +Ge 9.69427000 4.07719000 23.93448000 0.00918500 0.00918500 0.00225600 +Ge 9.69434000 4.07725000 18.01761000 -0.00317700 -0.00317700 0.04152500 +Ge 8.29065000 2.67357000 22.45788000 -0.00310100 -0.00310100 -0.03978200 +Ge 8.29058000 2.67350000 16.54099000 0.00924900 0.00924900 0.00012400 +Ge 9.69815000 6.88960000 26.88483000 0.01127300 0.01127300 -0.02894500 +Ge 6.88580000 6.88580000 18.01761000 -0.00317700 -0.00317700 0.04152500 +Ge 9.69329000 6.88475000 20.97698000 0.00241700 0.00241700 0.03068800 +Ge 8.29482000 5.48628000 25.40768000 -0.01155100 -0.01155100 -0.01915600 +Ge 8.28961000 5.48106000 19.49877000 0.00243000 0.00243000 -0.03255900 +Ge 8.29448000 5.48594000 13.59102000 0.01109600 0.01109600 0.02564400 +Ge 6.89078000 4.08224000 26.88483000 0.01127300 0.01127300 -0.02894500 +Ge 6.88592000 4.07738000 20.97698000 0.00241700 0.00241700 0.03068800 +Ge 6.89113000 4.08259000 15.06809000 -0.01136600 -0.01136600 0.01734400 +Ge 5.48745000 2.67891000 25.40768000 -0.01155100 -0.01155100 -0.01915600 +Ge 9.69850000 6.88996000 15.06809000 -0.01136600 -0.01136600 0.01734400 +Ge 6.88573000 6.88573000 23.93448000 0.00918500 0.00918500 0.00225600 +Ge 5.48594000 8.29448000 13.59102000 0.01109600 0.01109600 0.02564400 +Ge 5.48106000 8.28961000 19.49877000 0.00243000 0.00243000 -0.03255900 +Ge 6.88697000 1.26989000 18.01761000 -0.00317700 -0.00317700 0.04152500 +Ge 5.48094000 11.09802000 22.45788000 -0.00310100 -0.00310100 -0.03978200 +Ge 5.48087000 11.09795000 16.54099000 0.00924900 0.00924900 0.00012400 +Ge 9.69310000 9.69310000 23.93448000 0.00918500 0.00918500 0.00225600 +Ge 9.69317000 9.69317000 18.01761000 -0.00317700 -0.00317700 0.04152500 +Ge 8.28948000 8.28948000 22.45788000 -0.00310100 -0.00310100 -0.03978200 +Ge 8.28941000 8.28941000 16.54099000 0.00924900 0.00924900 0.00012400 +Ge 9.69932000 1.27370000 26.88483000 0.01127300 0.01127300 -0.02894500 +Ge 9.69447000 1.26884000 20.97698000 0.00241700 0.00241700 0.03068800 +Ge 9.69968000 1.27405000 15.06809000 -0.01136600 -0.01136600 0.01734400 +Ge 8.29365000 11.10219000 25.40768000 -0.01155100 -0.01155100 -0.01915600 +Ge 8.28843000 11.09698000 19.49877000 0.00243000 0.00243000 -0.03255900 +Ge 8.29331000 11.10185000 13.59102000 0.01109600 0.01109600 0.02564400 +Ge 6.88961000 9.69815000 26.88483000 0.01127300 0.01127300 -0.02894500 +Ge 6.88475000 9.69329000 20.97698000 0.00241700 0.00241700 0.03068800 +Ge 6.88996000 9.69850000 15.06809000 -0.01136600 -0.01136600 0.01734400 +Ge 5.48628000 8.29482000 25.40768000 -0.01155100 -0.01155100 -0.01915600 +Ge 5.48224000 2.67370000 19.49877000 0.00243000 0.00243000 -0.03255900 +Ge 5.48711000 2.67857000 13.59102000 0.01109600 0.01109600 0.02564400 +Ge 6.88691000 1.26982000 23.93448000 0.00918500 0.00918500 0.00225600 +Ge 1.27106000 1.27106000 18.01761000 -0.00317700 -0.00317700 0.04152500 +Ge 11.09795000 5.48087000 16.54099000 0.00924900 0.00924900 0.00012400 +Ge 4.07836000 4.07836000 23.93448000 0.00918500 0.00918500 0.00225600 +Ge 4.07843000 4.07843000 18.01761000 -0.00317700 -0.00317700 0.04152500 +Ge 2.67474000 2.67474000 22.45788000 -0.00310100 -0.00310100 -0.03978200 +Ge 2.67467000 2.67467000 16.54099000 0.00924900 0.00924900 0.00012400 +Ge 4.08224000 6.89078000 26.88483000 0.01127300 0.01127300 -0.02894500 +Ge 4.08259000 6.89113000 15.06809000 -0.01136600 -0.01136600 0.01734400 +Ge 11.09802000 5.48094000 22.45788000 -0.00310100 -0.00310100 -0.03978200 +Ge 2.67891000 5.48745000 25.40768000 -0.01155100 -0.01155100 -0.01915600 +Ge 2.67857000 5.48711000 13.59102000 0.01109600 0.01109600 0.02564400 +Ge 1.27487000 4.08341000 26.88483000 0.01127300 0.01127300 -0.02894500 +Ge 1.27001000 4.07855000 20.97698000 0.00241700 0.00241700 0.03068800 +Ge 1.27522000 4.08377000 15.06809000 -0.01136600 -0.01136600 0.01734400 +Ge 11.10337000 2.67774000 25.40768000 -0.01155100 -0.01155100 -0.01915600 +Ge 11.09815000 2.67252000 19.49877000 0.00243000 0.00243000 -0.03255900 +Ge 1.27099000 1.27099000 23.93448000 0.00918500 0.00918500 0.00225600 +Ge 2.67369000 5.48224000 19.49877000 0.00243000 0.00243000 -0.03255900 +Ge 1.26989000 6.88697000 18.01761000 -0.00317700 -0.00317700 0.04152500 +Ge 4.07738000 6.88592000 20.97698000 0.00241700 0.00241700 0.03068800 +Ge 11.10185000 8.29331000 13.59102000 0.01109600 0.01109600 0.02564400 +Ge 1.26982000 6.88691000 23.93448000 0.00918500 0.00918500 0.00225600 +Ge 11.09678000 11.09678000 16.54099000 0.00924900 0.00924900 0.00012400 +Ge 4.07719000 9.69427000 23.93448000 0.00918500 0.00918500 0.00225600 +Ge 4.07725000 9.69434000 18.01761000 -0.00317700 -0.00317700 0.04152500 +Ge 2.67357000 8.29065000 22.45788000 -0.00310100 -0.00310100 -0.03978200 +Ge 2.67350000 8.29058000 16.54099000 0.00924900 0.00924900 0.00012400 +Ge 4.07855000 1.27001000 20.97698000 0.00241700 0.00241700 0.03068800 +Ge 4.08377000 1.27522000 15.06809000 -0.01136600 -0.01136600 0.01734400 +Ge 4.08341000 1.27487000 26.88483000 0.01127300 0.01127300 -0.02894500 +Ge 11.09685000 11.09685000 22.45788000 -0.00310100 -0.00310100 -0.03978200 +Ge 2.67252000 11.09815000 19.49877000 0.00243000 0.00243000 -0.03255900 +Ge 2.67739000 11.10302000 13.59102000 0.01109600 0.01109600 0.02564400 +Ge 1.27369000 9.69932000 26.88483000 0.01127300 0.01127300 -0.02894500 +Ge 1.26884000 9.69447000 20.97698000 0.00241700 0.00241700 0.03068800 +Ge 1.27405000 9.69968000 15.06809000 -0.01136600 -0.01136600 0.01734400 +Ge 11.10219000 8.29365000 25.40768000 -0.01155100 -0.01155100 -0.01915600 +Ge 11.09698000 8.28843000 19.49877000 0.00243000 0.00243000 -0.03255900 +Ge 2.67774000 11.10337000 25.40768000 -0.01155100 -0.01155100 -0.01915600 +Si 9.70175000 4.08467000 12.19065000 -0.00997700 -0.00997700 -0.01400500 +Si 5.49152000 2.68297000 2.85768000 -0.00548400 -0.00548400 -0.02210700 +Si 9.70375000 1.27812000 9.51963000 -0.00553200 -0.00553200 0.01932500 +Si 9.70372000 1.27809000 4.19304000 0.00179800 0.00179800 -0.03607700 +Si 8.29768000 11.10623000 8.18433000 0.00183100 0.00183100 0.03281500 +Si 8.29771000 11.10626000 2.85769000 -0.00548400 -0.00548400 -0.02210700 +Si 9.70365000 4.08656000 6.85574000 -0.00168100 -0.00168100 -0.02263200 +Si 5.49026000 11.10734000 5.52126000 -0.00185300 -0.00185300 0.02541900 +Si 8.29787000 2.68078000 10.85717000 0.00721400 0.00721400 0.01188800 +Si 8.29997000 2.68289000 5.52126000 -0.00185300 -0.00185300 0.02541900 +Si 8.29806000 2.68098000 0.18633000 -0.00981000 -0.00981000 0.01625600 +Si 6.89438000 1.27730000 12.19065000 -0.00997700 -0.00997700 -0.01400500 +Si 6.89628000 1.27919000 6.85574000 -0.00168100 -0.00168100 -0.02263200 +Si 6.89419000 1.27711000 1.51971000 0.00703900 0.00703900 -0.00802200 +Si 5.48815000 11.10524000 10.85717000 0.00721400 0.00721400 0.01188800 +Si 5.49149000 2.68294000 8.18433000 0.00183100 0.00183100 0.03281500 +Si 9.70156000 4.08448000 1.51971000 0.00703900 0.00703900 -0.00802200 +Si 6.89517000 4.08663000 4.19304000 0.00179800 0.00179800 -0.03607700 +Si 5.49031000 8.29886000 8.18433000 0.00183100 0.00183100 0.03281500 +Si 5.48952000 5.48952000 0.18633000 -0.00981000 -0.00981000 0.01625600 +Si 5.48834000 11.10543000 0.18633000 -0.00981000 -0.00981000 0.01625600 +Si 5.49034000 8.29889000 2.85769000 -0.00548400 -0.00548400 -0.02210700 +Si 9.70257000 6.89403000 9.51963000 -0.00553200 -0.00553200 0.01932500 +Si 9.70254000 6.89400000 4.19304000 0.00179800 0.00179800 -0.03607700 +Si 8.29886000 5.49031000 8.18433000 0.00183100 0.00183100 0.03281500 +Si 8.29889000 5.49034000 2.85769000 -0.00548400 -0.00548400 -0.02210700 +Si 9.70058000 9.70058000 12.19065000 -0.00997700 -0.00997700 -0.01400500 +Si 9.70247000 9.70248000 6.85574000 -0.00168100 -0.00168100 -0.02263200 +Si 9.70039000 9.70039000 1.51971000 0.00703900 0.00703900 -0.00802200 +Si 8.29669000 8.29669000 10.85717000 0.00721400 0.00721400 0.01188800 +Si 8.29880000 8.29880000 5.52126000 -0.00185300 -0.00185300 0.02541900 +Si 8.29689000 8.29689000 0.18633000 -0.00981000 -0.00981000 0.01625600 +Si 6.89321000 6.89321000 12.19065000 -0.00997700 -0.00997700 -0.01400500 +Si 6.89511000 6.89511000 6.85574000 -0.00168100 -0.00168100 -0.02263200 +Si 6.89302000 6.89302000 1.51971000 0.00703900 0.00703900 -0.00802200 +Si 5.48932000 5.48932000 10.85717000 0.00721400 0.00721400 0.01188800 +Si 5.49143000 5.49143000 5.52126000 -0.00185300 -0.00185300 0.02541900 +Si 6.89520000 4.08666000 9.51963000 -0.00553200 -0.00553200 0.01932500 +Si 1.27812000 9.70375000 9.51963000 -0.00553200 -0.00553200 0.01932500 +Si 11.10543000 5.48834000 0.18633000 -0.00981000 -0.00981000 0.01625600 +Si 11.10623000 8.29768000 8.18433000 0.00183100 0.00183100 0.03281500 +Si 4.08780000 1.27926000 4.19304000 0.00179800 0.00179800 -0.03607700 +Si 2.68177000 11.10740000 8.18433000 0.00183100 0.00183100 0.03281500 +Si 2.68180000 11.10743000 2.85769000 -0.00548400 -0.00548400 -0.02210700 +Si 4.08584000 4.08584000 12.19065000 -0.00997700 -0.00997700 -0.01400500 +Si 4.08774000 4.08774000 6.85574000 -0.00168100 -0.00168100 -0.02263200 +Si 4.08565000 4.08565000 1.51971000 0.00703900 0.00703900 -0.00802200 +Si 2.68195000 2.68195000 10.85717000 0.00721400 0.00721400 0.01188800 +Si 4.08783000 1.27929000 9.51963000 -0.00553200 -0.00553200 0.01932500 +Si 2.68406000 2.68406000 5.52126000 -0.00185300 -0.00185300 0.02541900 +Si 1.27847000 1.27847000 12.19065000 -0.00997700 -0.00997700 -0.01400500 +Si 1.28037000 1.28037000 6.85574000 -0.00168100 -0.00168100 -0.02263200 +Si 1.27828000 1.27828000 1.51971000 0.00703900 0.00703900 -0.00802200 +Si 11.10406000 11.10406000 10.85717000 0.00721400 0.00721400 0.01188800 +Si 11.10617000 11.10617000 5.52126000 -0.00185300 -0.00185300 0.02541900 +Si 11.10426000 11.10426000 0.18633000 -0.00981000 -0.00981000 0.01625600 +Si 6.89400000 9.70254000 4.19304000 0.00179800 0.00179800 -0.03607700 +Si 2.68215000 2.68215000 0.18633000 -0.00981000 -0.00981000 0.01625600 +Si 11.10743000 2.68180000 2.85768000 -0.00548400 -0.00548400 -0.02210700 +Si 11.10740000 2.68177000 8.18433000 0.00183100 0.00183100 0.03281500 +Si 1.27926000 4.08780000 4.19304000 0.00179800 0.00179800 -0.03607700 +Si 11.10626000 8.29771000 2.85769000 -0.00548400 -0.00548400 -0.02210700 +Si 4.08666000 6.89520000 9.51963000 -0.00553200 -0.00553200 0.01932500 +Si 4.08663000 6.89517000 4.19304000 0.00179800 0.00179800 -0.03607700 +Si 2.68295000 5.49149000 8.18433000 0.00183100 0.00183100 0.03281500 +Si 2.68298000 5.49152000 2.85769000 -0.00548400 -0.00548400 -0.02210700 +Si 4.08467000 9.70175000 12.19065000 -0.00997700 -0.00997700 -0.01400500 +Si 4.08656000 9.70365000 6.85574000 -0.00168100 -0.00168100 -0.02263200 +Si 4.08448000 9.70156000 1.51971000 0.00703900 0.00703900 -0.00802200 +Si 2.68078000 8.29787000 10.85717000 0.00721400 0.00721400 0.01188800 +Si 2.68289000 8.29997000 5.52126000 -0.00185300 -0.00185300 0.02541900 +Si 2.68097000 8.29806000 0.18633000 -0.00981000 -0.00981000 0.01625600 +Si 1.27730000 6.89438000 12.19065000 -0.00997700 -0.00997700 -0.01400500 +Si 1.27919000 6.89628000 6.85574000 -0.00168100 -0.00168100 -0.02263200 +Si 1.27711000 6.89419000 1.51971000 0.00703900 0.00703900 -0.00802200 +Si 11.10524000 5.48815000 10.85717000 0.00721400 0.00721400 0.01188800 +Si 11.10734000 5.49026000 5.52126000 -0.00185300 -0.00185300 0.02541900 +Si 1.27929000 4.08784000 9.51963000 -0.00553200 -0.00553200 0.01932500 +Si 1.27809000 9.70372000 4.19304000 0.00179800 0.00179800 -0.03607700 +Si 6.89403000 9.70257000 9.51963000 -0.00553200 -0.00553200 0.01932500 +160 +Lattice="11.232127693 -0.001835274 6.8e-08 -0.001835274 11.232127693 6.8e-08 -9.6e-08 -9.6e-08 28.100735392" Properties=species:S:1:pos:R:3:forces:R:3 magmom=1.96e-05 stress="-1.172155413840876e-05 0.0002276840114030954 -1.2483018251766519e-08 0.0002276840114030954 -1.172155413840876e-05 -1.2483018251766519e-08 -1.2483018251766519e-08 -1.2483018251766519e-08 -2.4616511992483572e-05" free_energy=-790.55751143 energy=-790.55643727 pbc="T T T" +Ge 11.10352000 2.67805000 13.59380000 0.00814000 0.00814000 0.01862200 +Ge 5.48270000 5.48270000 22.45943000 -0.00173900 -0.00173900 -0.03604100 +Ge 5.48277000 5.48277000 16.54256000 0.00717700 0.00717700 0.00446000 +Ge 9.69505000 4.07807000 23.93616000 0.00712400 0.00712400 -0.00237500 +Ge 9.69498000 4.07800000 18.01932000 -0.00180300 -0.00180300 0.03763600 +Ge 8.29119000 2.67421000 22.45943000 -0.00173900 -0.00173900 -0.03604100 +Ge 8.29126000 2.67428000 16.54256000 0.00717700 0.00717700 0.00446000 +Ge 9.69880000 6.89031000 26.88524000 0.00828300 0.00828300 -0.02147000 +Ge 6.88649000 6.88649000 18.01932000 -0.00180300 -0.00180300 0.03763600 +Ge 9.69400000 6.88551000 20.97899000 0.00225400 0.00225400 0.02244800 +Ge 8.29512000 5.48663000 25.40894000 -0.00851800 -0.00851800 -0.02098000 +Ge 8.29021000 5.48172000 19.49999000 0.00226400 0.00226400 -0.02414600 +Ge 8.29503000 5.48654000 13.59381000 0.00814000 0.00814000 0.01862200 +Ge 6.89123000 4.08274000 26.88524000 0.00828300 0.00828300 -0.02147000 +Ge 6.88643000 4.07794000 20.97899000 0.00225400 0.00225400 0.02244800 +Ge 6.89133000 4.08284000 15.07005000 -0.00837000 -0.00837000 0.01927200 +Ge 5.48755000 2.67906000 25.40894000 -0.00851800 -0.00851800 -0.02098000 +Ge 9.69891000 6.89042000 15.07005000 -0.00837000 -0.00837000 0.01927200 +Ge 6.88656000 6.88656000 23.93616000 0.00712400 0.00712400 -0.00237500 +Ge 5.48654000 8.29503000 13.59380000 0.00814000 0.00814000 0.01862200 +Ge 5.48172000 8.29022000 19.49999000 0.00226400 0.00226400 -0.02414600 +Ge 6.88741000 1.27042000 18.01932000 -0.00180300 -0.00180300 0.03763600 +Ge 5.48178000 11.09876000 22.45943000 -0.00173900 -0.00173900 -0.03604100 +Ge 5.48185000 11.09883000 16.54256000 0.00717700 0.00717700 0.00446000 +Ge 9.69413000 9.69413000 23.93616000 0.00712400 0.00712400 -0.00237500 +Ge 9.69406000 9.69406000 18.01932000 -0.00180300 -0.00180300 0.03763600 +Ge 8.29027000 8.29027000 22.45943000 -0.00173900 -0.00173900 -0.03604100 +Ge 8.29034000 8.29034000 16.54256000 0.00717700 0.00717700 0.00446000 +Ge 9.69972000 1.27425000 26.88524000 0.00828300 0.00828300 -0.02147000 +Ge 9.69492000 1.26945000 20.97899000 0.00225400 0.00225400 0.02244800 +Ge 9.69982000 1.27435000 15.07005000 -0.00837000 -0.00837000 0.01927200 +Ge 8.29420000 11.10270000 25.40894000 -0.00851800 -0.00851800 -0.02098000 +Ge 8.28930000 11.09779000 19.49999000 0.00226400 0.00226400 -0.02414600 +Ge 8.29411000 11.10260000 13.59380000 0.00814000 0.00814000 0.01862200 +Ge 6.89031000 9.69880000 26.88524000 0.00828300 0.00828300 -0.02147000 +Ge 6.88551000 9.69400000 20.97899000 0.00225400 0.00225400 0.02244800 +Ge 6.89041000 9.69891000 15.07005000 -0.00837000 -0.00837000 0.01927200 +Ge 5.48663000 8.29512000 25.40894000 -0.00851800 -0.00851800 -0.02098000 +Ge 5.48264000 2.67415000 19.49999000 0.00226400 0.00226400 -0.02414600 +Ge 5.48746000 2.67897000 13.59380000 0.00814000 0.00814000 0.01862200 +Ge 6.88748000 1.27050000 23.93616000 0.00712400 0.00712400 -0.00237500 +Ge 1.27134000 1.27134000 18.01932000 -0.00180300 -0.00180300 0.03763600 +Ge 11.09883000 5.48185000 16.54256000 0.00717700 0.00717700 0.00446000 +Ge 4.07899000 4.07899000 23.93616000 0.00712400 0.00712400 -0.00237500 +Ge 4.07891000 4.07891000 18.01932000 -0.00180300 -0.00180300 0.03763600 +Ge 2.67513000 2.67513000 22.45943000 -0.00173900 -0.00173900 -0.03604100 +Ge 2.67520000 2.67520000 16.54256000 0.00717700 0.00717700 0.00446000 +Ge 4.08274000 6.89123000 26.88524000 0.00828300 0.00828300 -0.02147000 +Ge 4.08284000 6.89133000 15.07005000 -0.00837000 -0.00837000 0.01927200 +Ge 11.09876000 5.48178000 22.45943000 -0.00173900 -0.00173900 -0.03604100 +Ge 2.67906000 5.48755000 25.40894000 -0.00851800 -0.00851800 -0.02098000 +Ge 2.67897000 5.48746000 13.59380000 0.00814000 0.00814000 0.01862200 +Ge 1.27517000 4.08366000 26.88524000 0.00828300 0.00828300 -0.02147000 +Ge 1.27036000 4.07886000 20.97899000 0.00225400 0.00225400 0.02244800 +Ge 1.27527000 4.08376000 15.07005000 -0.00837000 -0.00837000 0.01927200 +Ge 11.10361000 2.67814000 25.40894000 -0.00851800 -0.00851800 -0.02098000 +Ge 11.09871000 2.67323000 19.49999000 0.00226400 0.00226400 -0.02414600 +Ge 1.27141000 1.27141000 23.93616000 0.00712400 0.00712400 -0.00237500 +Ge 2.67415000 5.48264000 19.49999000 0.00226400 0.00226400 -0.02414600 +Ge 1.27042000 6.88741000 18.01932000 -0.00180300 -0.00180300 0.03763600 +Ge 4.07794000 6.88643000 20.97899000 0.00225400 0.00225400 0.02244800 +Ge 11.10260000 8.29411000 13.59380000 0.00814000 0.00814000 0.01862200 +Ge 1.27050000 6.88748000 23.93617000 0.00712400 0.00712400 -0.00237500 +Ge 11.09792000 11.09792000 16.54256000 0.00717700 0.00717700 0.00446000 +Ge 4.07807000 9.69505000 23.93616000 0.00712400 0.00712400 -0.00237500 +Ge 4.07800000 9.69498000 18.01932000 -0.00180300 -0.00180300 0.03763600 +Ge 2.67421000 8.29119000 22.45943000 -0.00173900 -0.00173900 -0.03604100 +Ge 2.67428000 8.29126000 16.54256000 0.00717700 0.00717700 0.00446000 +Ge 4.07886000 1.27037000 20.97899000 0.00225400 0.00225400 0.02244800 +Ge 4.08376000 1.27527000 15.07005000 -0.00837000 -0.00837000 0.01927200 +Ge 4.08366000 1.27517000 26.88524000 0.00828300 0.00828300 -0.02147000 +Ge 11.09784000 11.09784000 22.45943000 -0.00173900 -0.00173900 -0.03604100 +Ge 2.67323000 11.09871000 19.49999000 0.00226400 0.00226400 -0.02414600 +Ge 2.67805000 11.10352000 13.59380000 0.00814000 0.00814000 0.01862200 +Ge 1.27425000 9.69972000 26.88524000 0.00828300 0.00828300 -0.02147000 +Ge 1.26945000 9.69492000 20.97899000 0.00225400 0.00225400 0.02244800 +Ge 1.27435000 9.69982000 15.07005000 -0.00837000 -0.00837000 0.01927200 +Ge 11.10270000 8.29421000 25.40894000 -0.00851800 -0.00851800 -0.02098000 +Ge 11.09779000 8.28930000 19.49999000 0.00226400 0.00226400 -0.02414600 +Ge 2.67814000 11.10361000 25.40894000 -0.00851800 -0.00851800 -0.02098000 +Si 9.70198000 4.08500000 12.19306000 -0.00705800 -0.00705800 -0.01202300 +Si 5.49161000 2.68312000 2.85664000 -0.00397800 -0.00397800 -0.02183400 +Si 9.70389000 1.27842000 9.52164000 -0.00401500 -0.00401500 0.01947300 +Si 9.70397000 1.27850000 4.19224000 0.00069000 0.00069000 -0.02898600 +Si 8.29835000 11.10684000 8.18610000 0.00071600 0.00071600 0.02611900 +Si 8.29827000 11.10676000 2.85664000 -0.00397800 -0.00397800 -0.02183400 +Si 9.70400000 4.08702000 6.85602000 -0.00155400 -0.00155400 -0.01144900 +Si 5.49081000 11.10780000 5.52200000 -0.00168200 -0.00168200 0.01376900 +Si 8.29822000 2.68124000 10.85979000 0.00456700 0.00456700 0.00731300 +Si 8.30022000 2.68324000 5.52200000 -0.00168200 -0.00168200 0.01376900 +Si 8.29819000 2.68121000 0.18490000 -0.00692800 -0.00692800 0.01411800 +Si 6.89441000 1.27743000 12.19306000 -0.00705800 -0.00705800 -0.01202300 +Si 6.89643000 1.27945000 6.85602000 -0.00155400 -0.00155400 -0.01144900 +Si 6.89445000 1.27746000 1.51810000 0.00443000 0.00443000 -0.00392600 +Si 5.48881000 11.10580000 10.85979000 0.00456700 0.00456700 0.00731300 +Si 5.49169000 2.68320000 8.18610000 0.00071600 0.00071600 0.02611900 +Si 9.70202000 4.08504000 1.51810000 0.00443000 0.00443000 -0.00392600 +Si 6.89548000 4.08699000 4.19224000 0.00069000 0.00069000 -0.02898600 +Si 5.49077000 8.29926000 8.18610000 0.00071600 0.00071600 0.02611900 +Si 5.48970000 5.48970000 0.18490000 -0.00692800 -0.00692800 0.01411800 +Si 5.48878000 11.10576000 0.18490000 -0.00692800 -0.00692800 0.01411800 +Si 5.49070000 8.29919000 2.85664000 -0.00397800 -0.00397800 -0.02183400 +Si 9.70298000 6.89449000 9.52164000 -0.00401500 -0.00401500 0.01947300 +Si 9.70305000 6.89456000 4.19224000 0.00069000 0.00069000 -0.02898600 +Si 8.29926000 5.49077000 8.18610000 0.00071600 0.00071600 0.02611900 +Si 8.29919000 5.49070000 2.85664000 -0.00397800 -0.00397800 -0.02183400 +Si 9.70106000 9.70106000 12.19306000 -0.00705800 -0.00705800 -0.01202300 +Si 9.70309000 9.70309000 6.85602000 -0.00155400 -0.00155400 -0.01144900 +Si 9.70110000 9.70110000 1.51810000 0.00443000 0.00443000 -0.00392600 +Si 8.29730000 8.29730000 10.85979000 0.00456700 0.00456700 0.00731300 +Si 8.29931000 8.29931000 5.52200000 -0.00168200 -0.00168200 0.01376900 +Si 8.29727000 8.29727000 0.18490000 -0.00692800 -0.00692800 0.01411800 +Si 6.89349000 6.89349000 12.19306000 -0.00705800 -0.00705800 -0.01202300 +Si 6.89551000 6.89551000 6.85602000 -0.00155400 -0.00155400 -0.01144900 +Si 6.89353000 6.89353000 1.51810000 0.00443000 0.00443000 -0.00392600 +Si 5.48973000 5.48973000 10.85979000 0.00456700 0.00456700 0.00731300 +Si 5.49173000 5.49173000 5.52200000 -0.00168200 -0.00168200 0.01376900 +Si 6.89540000 4.08691000 9.52164000 -0.00401500 -0.00401500 0.01947300 +Si 1.27842000 9.70389000 9.52164000 -0.00401500 -0.00401500 0.01947300 +Si 11.10576000 5.48878000 0.18490000 -0.00692800 -0.00692800 0.01411800 +Si 11.10684000 8.29835000 8.18610000 0.00071600 0.00071600 0.02611900 +Si 4.08791000 1.27942000 4.19224000 0.00069000 0.00069000 -0.02898600 +Si 2.68228000 11.10776000 8.18610000 0.00071600 0.00071600 0.02611900 +Si 2.68221000 11.10768000 2.85664000 -0.00397800 -0.00397800 -0.02183400 +Si 4.08592000 4.08592000 12.19306000 -0.00705800 -0.00705800 -0.01202300 +Si 4.08794000 4.08794000 6.85602000 -0.00155400 -0.00155400 -0.01144900 +Si 4.08595000 4.08595000 1.51810000 0.00443000 0.00443000 -0.00392600 +Si 2.68216000 2.68216000 10.85979000 0.00456700 0.00456700 0.00731300 +Si 4.08783000 1.27934000 9.52164000 -0.00401500 -0.00401500 0.01947300 +Si 2.68416000 2.68416000 5.52200000 -0.00168200 -0.00168200 0.01376900 +Si 1.27834000 1.27834000 12.19306000 -0.00705800 -0.00705800 -0.01202300 +Si 1.28037000 1.28037000 6.85602000 -0.00155400 -0.00155400 -0.01144900 +Si 1.27838000 1.27838000 1.51810000 0.00443000 0.00443000 -0.00392600 +Si 11.10488000 11.10488000 10.85979000 0.00456700 0.00456700 0.00731300 +Si 11.10688000 11.10688000 5.52200000 -0.00168200 -0.00168200 0.01376900 +Si 11.10485000 11.10485000 0.18490000 -0.00692800 -0.00692800 0.01411800 +Si 6.89456000 9.70305000 4.19224000 0.00069000 0.00069000 -0.02898600 +Si 2.68213000 2.68213000 0.18490000 -0.00692800 -0.00692800 0.01411800 +Si 11.10768000 2.68221000 2.85664000 -0.00397800 -0.00397800 -0.02183400 +Si 11.10776000 2.68228000 8.18610000 0.00071600 0.00071600 0.02611900 +Si 1.27942000 4.08791000 4.19224000 0.00069000 0.00069000 -0.02898600 +Si 11.10676000 8.29827000 2.85664000 -0.00397800 -0.00397800 -0.02183400 +Si 4.08691000 6.89540000 9.52164000 -0.00401500 -0.00401500 0.01947300 +Si 4.08699000 6.89548000 4.19224000 0.00069000 0.00069000 -0.02898600 +Si 2.68320000 5.49169000 8.18610000 0.00071600 0.00071600 0.02611900 +Si 2.68312000 5.49161000 2.85664000 -0.00397800 -0.00397800 -0.02183400 +Si 4.08500000 9.70198000 12.19306000 -0.00705800 -0.00705800 -0.01202300 +Si 4.08702000 9.70400000 6.85602000 -0.00155400 -0.00155400 -0.01144900 +Si 4.08504000 9.70202000 1.51810000 0.00443000 0.00443000 -0.00392600 +Si 2.68124000 8.29822000 10.85979000 0.00456700 0.00456700 0.00731300 +Si 2.68324000 8.30022000 5.52200000 -0.00168200 -0.00168200 0.01376900 +Si 2.68121000 8.29819000 0.18490000 -0.00692800 -0.00692800 0.01411800 +Si 1.27743000 6.89441000 12.19306000 -0.00705800 -0.00705800 -0.01202300 +Si 1.27945000 6.89643000 6.85602000 -0.00155400 -0.00155400 -0.01144900 +Si 1.27746000 6.89444000 1.51810000 0.00443000 0.00443000 -0.00392600 +Si 11.10579000 5.48881000 10.85979000 0.00456700 0.00456700 0.00731300 +Si 11.10780000 5.49081000 5.52200000 -0.00168200 -0.00168200 0.01376900 +Si 1.27934000 4.08783000 9.52164000 -0.00401500 -0.00401500 0.01947300 +Si 1.27850000 9.70397000 4.19224000 0.00069000 0.00069000 -0.02898600 +Si 6.89449000 9.70298000 9.52164000 -0.00401500 -0.00401500 0.01947300 +160 +Lattice="11.233040584 -0.000296911 6.47e-07 -0.000296911 11.233040584 6.47e-07 1.352e-06 1.352e-06 28.107469731" Properties=species:S:1:pos:R:3:forces:R:3 magmom=1.29e-05 stress="0.0001778642855602952 0.00024527882562896025 3.744905475529955e-08 0.00024527882562896025 0.0001778642855602952 3.744905475529955e-08 3.744905475529955e-08 3.744905475529955e-08 0.00018649629268139176" free_energy=-790.56137725 energy=-790.56052597 pbc="T T T" +Ge 11.10501000 2.68001000 13.60216000 -0.00074300 -0.00074300 -0.00120800 +Ge 5.48447000 5.48447000 22.46407000 0.00231000 0.00231000 -0.02216900 +Ge 5.48495000 5.48495000 16.54728000 0.00099200 0.00099200 0.02013000 +Ge 9.69738000 4.08071000 23.94121000 0.00097000 0.00097000 -0.01886200 +Ge 9.69689000 4.08022000 18.02443000 0.00228400 0.00228400 0.02337000 +Ge 8.29280000 2.67613000 22.46407000 0.00231000 0.00231000 -0.02216900 +Ge 8.29329000 2.67662000 16.54728000 0.00099200 0.00099200 0.02013000 +Ge 9.70077000 6.89243000 26.88648000 -0.00070000 -0.00070000 -0.00035000 +Ge 6.88856000 6.88856000 18.02443000 0.00228400 0.00228400 0.02337000 +Ge 9.69613000 6.88780000 20.98501000 0.00178500 0.00178500 -0.00548500 +Ge 8.29602000 5.48769000 25.41272000 0.00060000 0.00060000 -0.02514100 +Ge 8.29204000 5.48371000 19.50366000 0.00178500 0.00178500 0.00424200 +Ge 8.29668000 5.48834000 13.60216000 -0.00074300 -0.00074300 -0.00120800 +Ge 6.89258000 4.08425000 26.88648000 -0.00070000 -0.00070000 -0.00035000 +Ge 6.88795000 4.07961000 20.98501000 0.00178500 0.00178500 -0.00548500 +Ge 6.89193000 4.08359000 15.07594000 0.00064100 0.00064100 0.02368700 +Ge 5.48783000 2.67950000 25.41272000 0.00060000 0.00060000 -0.02514100 +Ge 9.70011000 6.89178000 15.07595000 0.00064100 0.00064100 0.02368700 +Ge 6.88905000 6.88905000 23.94121000 0.00097000 0.00097000 -0.01886200 +Ge 5.48834000 8.29668000 13.60216000 -0.00074300 -0.00074300 -0.00120800 +Ge 5.48371000 8.29204000 19.50366000 0.00178500 0.00178500 0.00424200 +Ge 6.88871000 1.27204000 18.02443000 0.00228400 0.00228400 0.02337000 +Ge 5.48432000 11.10099000 22.46407000 0.00231000 0.00231000 -0.02216900 +Ge 5.48481000 11.10147000 16.54728000 0.00099200 0.00099200 0.02013000 +Ge 9.69723000 9.69724000 23.94121000 0.00097000 0.00097000 -0.01886200 +Ge 9.69675000 9.69674000 18.02443000 0.00228400 0.00228400 0.02337000 +Ge 8.29265000 8.29265000 22.46407000 0.00231000 0.00231000 -0.02216900 +Ge 8.29314000 8.29314000 16.54728000 0.00099200 0.00099200 0.02013000 +Ge 9.70091000 1.27591000 26.88648000 -0.00070000 -0.00070000 -0.00035000 +Ge 9.69628000 1.27128000 20.98501000 0.00178500 0.00178500 -0.00548500 +Ge 9.70026000 1.27526000 15.07594000 0.00064100 0.00064100 0.02368700 +Ge 8.29587000 11.10421000 25.41272000 0.00060000 0.00060000 -0.02514100 +Ge 8.29189000 11.10023000 19.50366000 0.00178500 0.00178500 0.00424200 +Ge 8.29653000 11.10486000 13.60216000 -0.00074300 -0.00074300 -0.00120800 +Ge 6.89243000 9.70077000 26.88648000 -0.00070000 -0.00070000 -0.00035000 +Ge 6.88780000 9.69614000 20.98501000 0.00178500 0.00178500 -0.00548500 +Ge 6.89178000 9.70011000 15.07594000 0.00064100 0.00064100 0.02368700 +Ge 5.48769000 8.29602000 25.41272000 0.00060000 0.00060000 -0.02514100 +Ge 5.48386000 2.67552000 19.50366000 0.00178500 0.00178500 0.00424200 +Ge 5.48849000 2.68016000 13.60216000 -0.00074300 -0.00074300 -0.00120800 +Ge 6.88920000 1.27253000 23.94121000 0.00097000 0.00097000 -0.01886200 +Ge 1.27219000 1.27219000 18.02443000 0.00228400 0.00228400 0.02337000 +Ge 11.10147000 5.48481000 16.54728000 0.00099200 0.00099200 0.02013000 +Ge 4.08086000 4.08086000 23.94121000 0.00097000 0.00097000 -0.01886200 +Ge 4.08037000 4.08037000 18.02443000 0.00228400 0.00228400 0.02337000 +Ge 2.67628000 2.67628000 22.46407000 0.00231000 0.00231000 -0.02216900 +Ge 2.67677000 2.67677000 16.54728000 0.00099200 0.00099200 0.02013000 +Ge 4.08425000 6.89258000 26.88648000 -0.00070000 -0.00070000 -0.00035000 +Ge 4.08359000 6.89193000 15.07594000 0.00064100 0.00064100 0.02368700 +Ge 11.10099000 5.48432000 22.46407000 0.00231000 0.00231000 -0.02216900 +Ge 2.67950000 5.48783000 25.41272000 0.00060000 0.00060000 -0.02514100 +Ge 2.68016000 5.48849000 13.60216000 -0.00074300 -0.00074300 -0.00120800 +Ge 1.27606000 4.08439000 26.88648000 -0.00070000 -0.00070000 -0.00035000 +Ge 1.27143000 4.07976000 20.98501000 0.00178500 0.00178500 -0.00548500 +Ge 1.27541000 4.08374000 15.07594000 0.00064100 0.00064100 0.02368700 +Ge 11.10435000 2.67935000 25.41272000 0.00060000 0.00060000 -0.02514100 +Ge 11.10038000 2.67537000 19.50366000 0.00178500 0.00178500 0.00424200 +Ge 1.27268000 1.27268000 23.94121000 0.00097000 0.00097000 -0.01886200 +Ge 2.67552000 5.48386000 19.50366000 0.00178500 0.00178500 0.00424200 +Ge 1.27204000 6.88871000 18.02443000 0.00228400 0.00228400 0.02337000 +Ge 4.07961000 6.88795000 20.98501000 0.00178500 0.00178500 -0.00548500 +Ge 11.10486000 8.29653000 13.60216000 -0.00074300 -0.00074300 -0.00120800 +Ge 1.27253000 6.88920000 23.94121000 0.00097000 0.00097000 -0.01886200 +Ge 11.10133000 11.10133000 16.54728000 0.00099200 0.00099200 0.02013000 +Ge 4.08071000 9.69738000 23.94121000 0.00097000 0.00097000 -0.01886200 +Ge 4.08022000 9.69689000 18.02443000 0.00228400 0.00228400 0.02337000 +Ge 2.67613000 8.29280000 22.46407000 0.00231000 0.00231000 -0.02216900 +Ge 2.67662000 8.29329000 16.54728000 0.00099200 0.00099200 0.02013000 +Ge 4.07976000 1.27143000 20.98501000 0.00178500 0.00178500 -0.00548500 +Ge 4.08374000 1.27541000 15.07594000 0.00064100 0.00064100 0.02368700 +Ge 4.08439000 1.27606000 26.88648000 -0.00070000 -0.00070000 -0.00035000 +Ge 11.10084000 11.10084000 22.46407000 0.00231000 0.00231000 -0.02216900 +Ge 2.67537000 11.10038000 19.50366000 0.00178500 0.00178500 0.00424200 +Ge 2.68001000 11.10501000 13.60216000 -0.00074300 -0.00074300 -0.00120800 +Ge 1.27591000 9.70091000 26.88648000 -0.00070000 -0.00070000 -0.00035000 +Ge 1.27128000 9.69628000 20.98501000 0.00178500 0.00178500 -0.00548500 +Ge 1.27526000 9.70026000 15.07594000 0.00064100 0.00064100 0.02368700 +Ge 11.10421000 8.29587000 25.41272000 0.00060000 0.00060000 -0.02514100 +Ge 11.10023000 8.29189000 19.50366000 0.00178500 0.00178500 0.00424200 +Ge 2.67935000 11.10435000 25.41272000 0.00060000 0.00060000 -0.02514100 +Si 9.70267000 4.08600000 12.20032000 0.00162500 0.00162500 -0.00558900 +Si 5.49191000 2.68357000 2.85349000 0.00050100 0.00050100 -0.02203000 +Si 9.70433000 1.27933000 9.52768000 0.00049400 0.00049400 0.02086600 +Si 9.70473000 1.27973000 4.18985000 -0.00260400 -0.00260400 -0.00986400 +Si 8.30034000 11.10867000 8.19140000 -0.00259900 -0.00259900 0.00810800 +Si 8.29994000 11.10828000 2.85349000 0.00050100 0.00050100 -0.02203000 +Si 9.70507000 4.08840000 6.85687000 -0.00118400 -0.00118400 0.01967900 +Si 5.49249000 11.10916000 5.52424000 -0.00118500 -0.00118500 -0.01869200 +Si 8.29929000 2.68262000 10.86765000 -0.00329600 -0.00329600 -0.00649700 +Si 8.30097000 2.68431000 5.52424000 -0.00118500 -0.00118500 -0.01869200 +Si 8.29858000 2.68191000 0.18062000 0.00164300 0.00164300 0.00727400 +Si 6.89449000 1.27782000 12.20032000 0.00162500 0.00162500 -0.00558900 +Si 6.89688000 1.28021000 6.85687000 -0.00118400 -0.00118400 0.01967900 +Si 6.89520000 1.27853000 1.51327000 -0.00331900 -0.00331900 0.00853100 +Si 5.49081000 11.10747000 10.86765000 -0.00329600 -0.00329600 -0.00649700 +Si 5.49230000 2.68397000 8.19140000 -0.00259900 -0.00259900 0.00810800 +Si 9.70338000 4.08672000 1.51327000 -0.00331900 -0.00331900 0.00853100 +Si 6.89639000 4.08806000 4.18985000 -0.00260400 -0.00260400 -0.00986400 +Si 5.49215000 8.30049000 8.19140000 -0.00259900 -0.00259900 0.00810800 +Si 5.49025000 5.49024000 0.18062000 0.00164300 0.00164300 0.00727400 +Si 5.49010000 11.10677000 0.18062000 0.00164300 0.00164300 0.00727400 +Si 5.49176000 8.30009000 2.85349000 0.00050100 0.00050100 -0.02203000 +Si 9.70419000 6.89585000 9.52768000 0.00049400 0.00049400 0.02086600 +Si 9.70458000 6.89625000 4.18985000 -0.00260400 -0.00260400 -0.00986400 +Si 8.30049000 5.49215000 8.19140000 -0.00259900 -0.00259900 0.00810800 +Si 8.30009000 5.49176000 2.85349000 0.00050100 0.00050100 -0.02203000 +Si 9.70252000 9.70252000 12.20032000 0.00162500 0.00162500 -0.00558900 +Si 9.70492000 9.70492000 6.85687000 -0.00118400 -0.00118400 0.01967900 +Si 9.70324000 9.70324000 1.51327000 -0.00331900 -0.00331900 0.00853100 +Si 8.29914000 8.29914000 10.86765000 -0.00329600 -0.00329600 -0.00649700 +Si 8.30083000 8.30083000 5.52424000 -0.00118500 -0.00118500 -0.01869200 +Si 8.29843000 8.29843000 0.18062000 0.00164300 0.00164300 0.00727400 +Si 6.89434000 6.89434000 12.20032000 0.00162500 0.00162500 -0.00558900 +Si 6.89673000 6.89673000 6.85687000 -0.00118400 -0.00118400 0.01967900 +Si 6.89505000 6.89505000 1.51327000 -0.00331900 -0.00331900 0.00853100 +Si 5.49095000 5.49095000 10.86765000 -0.00329600 -0.00329600 -0.00649700 +Si 5.49264000 5.49264000 5.52424000 -0.00118500 -0.00118500 -0.01869200 +Si 6.89600000 4.08766000 9.52768000 0.00049400 0.00049400 0.02086600 +Si 1.27933000 9.70433000 9.52767000 0.00049400 0.00049400 0.02086600 +Si 11.10677000 5.49010000 0.18062000 0.00164300 0.00164300 0.00727400 +Si 11.10867000 8.30034000 8.19140000 -0.00259900 -0.00259900 0.00810800 +Si 4.08821000 1.27987000 4.18985000 -0.00260400 -0.00260400 -0.00986400 +Si 2.68382000 11.10882000 8.19140000 -0.00259900 -0.00259900 0.00810800 +Si 2.68342000 11.10843000 2.85349000 0.00050100 0.00050100 -0.02203000 +Si 4.08615000 4.08615000 12.20032000 0.00162500 0.00162500 -0.00558900 +Si 4.08855000 4.08855000 6.85687000 -0.00118400 -0.00118400 0.01967900 +Si 4.08686000 4.08686000 1.51327000 -0.00331900 -0.00331900 0.00853100 +Si 2.68277000 2.68277000 10.86765000 -0.00329600 -0.00329600 -0.00649700 +Si 4.08781000 1.27948000 9.52768000 0.00049400 0.00049400 0.02086600 +Si 2.68445000 2.68445000 5.52424000 -0.00118500 -0.00118500 -0.01869200 +Si 1.27797000 1.27797000 12.20032000 0.00162500 0.00162500 -0.00558900 +Si 1.28036000 1.28036000 6.85687000 -0.00118400 -0.00118400 0.01967900 +Si 1.27868000 1.27868000 1.51327000 -0.00331900 -0.00331900 0.00853100 +Si 11.10733000 11.10733000 10.86765000 -0.00329600 -0.00329600 -0.00649700 +Si 11.10901000 11.10901000 5.52424000 -0.00118500 -0.00118500 -0.01869200 +Si 11.10662000 11.10662000 0.18062000 0.00164300 0.00164300 0.00727400 +Si 6.89625000 9.70458000 4.18985000 -0.00260400 -0.00260400 -0.00986400 +Si 2.68206000 2.68206000 0.18062000 0.00164300 0.00164300 0.00727400 +Si 11.10843000 2.68342000 2.85349000 0.00050100 0.00050100 -0.02203000 +Si 11.10882000 2.68382000 8.19140000 -0.00259900 -0.00259900 0.00810800 +Si 1.27987000 4.08821000 4.18985000 -0.00260400 -0.00260400 -0.00986400 +Si 11.10828000 8.29994000 2.85349000 0.00050100 0.00050100 -0.02203000 +Si 4.08767000 6.89600000 9.52768000 0.00049400 0.00049400 0.02086600 +Si 4.08806000 6.89639000 4.18985000 -0.00260400 -0.00260400 -0.00986400 +Si 2.68397000 5.49230000 8.19140000 -0.00259900 -0.00259900 0.00810800 +Si 2.68357000 5.49191000 2.85349000 0.00050100 0.00050100 -0.02203000 +Si 4.08600000 9.70267000 12.20032000 0.00162500 0.00162500 -0.00558900 +Si 4.08840000 9.70507000 6.85687000 -0.00118400 -0.00118400 0.01967900 +Si 4.08672000 9.70338000 1.51327000 -0.00331900 -0.00331900 0.00853100 +Si 2.68262000 8.29929000 10.86765000 -0.00329600 -0.00329600 -0.00649700 +Si 2.68431000 8.30097000 5.52424000 -0.00118500 -0.00118500 -0.01869200 +Si 2.68191000 8.29858000 0.18062000 0.00164300 0.00164300 0.00727400 +Si 1.27782000 6.89449000 12.20032000 0.00162500 0.00162500 -0.00558900 +Si 1.28021000 6.89688000 6.85687000 -0.00118400 -0.00118400 0.01967900 +Si 1.27853000 6.89520000 1.51327000 -0.00331900 -0.00331900 0.00853100 +Si 11.10747000 5.49081000 10.86765000 -0.00329600 -0.00329600 -0.00649700 +Si 11.10916000 5.49249000 5.52424000 -0.00118500 -0.00118500 -0.01869200 +Si 1.27948000 4.08781000 9.52767000 0.00049400 0.00049400 0.02086600 +Si 1.27973000 9.70473000 4.18985000 -0.00260400 -0.00260400 -0.00986400 +Si 6.89585000 9.70419000 9.52768000 0.00049400 0.00049400 0.02086600 +160 +Lattice="11.233284542 0.000114196 8.02e-07 0.000114196 11.233284542 8.02e-07 1.739e-06 1.739e-06 28.109269393" Properties=species:S:1:pos:R:3:forces:R:3 magmom=9.7e-06 stress="0.00020429707670841082 0.00023213420740985012 5.617358213294932e-08 0.00023213420740985012 0.00020429707670841082 5.617358213294932e-08 5.617358213294932e-08 5.617358213294932e-08 0.00021862758166143873" free_energy=-790.56159664 energy=-790.56087506 pbc="T T T" +Ge 11.10541000 2.68053000 13.60439000 -0.00314900 -0.00314900 -0.00597800 +Ge 5.48494000 5.48494000 22.46531000 0.00340900 0.00340900 -0.01753300 +Ge 5.48554000 5.48554000 16.54854000 -0.00064100 -0.00064100 0.02518600 +Ge 9.69801000 4.08142000 23.94256000 -0.00065400 -0.00065400 -0.02413800 +Ge 9.69741000 4.08082000 18.02579000 0.00339300 0.00339300 0.01862900 +Ge 8.29323000 2.67664000 22.46531000 0.00340900 0.00340900 -0.01753300 +Ge 8.29383000 2.67725000 16.54854000 -0.00064100 -0.00064100 0.02518600 +Ge 9.70129000 6.89300000 26.88681000 -0.00313300 -0.00313300 0.00476500 +Ge 6.88911000 6.88911000 18.02579000 0.00339300 0.00339300 0.01862900 +Ge 9.69670000 6.88841000 20.98661000 0.00168000 0.00168000 -0.01399000 +Ge 8.29626000 5.48797000 25.41373000 0.00305200 0.00305200 -0.02578300 +Ge 8.29253000 5.48424000 19.50464000 0.00167800 0.00167800 0.01287100 +Ge 8.29712000 5.48883000 13.60439000 -0.00314900 -0.00314900 -0.00597800 +Ge 6.89294000 4.08465000 26.88681000 -0.00313300 -0.00313300 0.00476500 +Ge 6.88835000 4.08006000 20.98661000 0.00168000 0.00168000 -0.01399000 +Ge 6.89209000 4.08379000 15.07752000 0.00306400 0.00306400 0.02439900 +Ge 5.48791000 2.67962000 25.41373000 0.00305200 0.00305200 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0.00306400 0.00306400 0.02439900 +Ge 8.29632000 11.10461000 25.41373000 0.00305200 0.00305200 -0.02578300 +Ge 8.29259000 11.10088000 19.50465000 0.00167800 0.00167800 0.01287100 +Ge 8.29717000 11.10547000 13.60439000 -0.00314900 -0.00314900 -0.00597800 +Ge 6.89300000 9.70129000 26.88681000 -0.00313300 -0.00313300 0.00476500 +Ge 6.88841000 9.69670000 20.98661000 0.00168000 0.00168000 -0.01399000 +Ge 6.89214000 9.70044000 15.07752000 0.00306400 0.00306400 0.02439900 +Ge 5.48797000 8.29626000 25.41373000 0.00305200 0.00305200 -0.02578300 +Ge 5.48418000 2.67589000 19.50465000 0.00167800 0.00167800 0.01287100 +Ge 5.48877000 2.68048000 13.60439000 -0.00314900 -0.00314900 -0.00597800 +Ge 6.88966000 1.27307000 23.94256000 -0.00065400 -0.00065400 -0.02413800 +Ge 1.27241000 1.27241000 18.02579000 0.00339300 0.00339300 0.01862900 +Ge 11.10218000 5.48559000 16.54854000 -0.00064100 -0.00064100 0.02518600 +Ge 4.08136000 4.08136000 23.94256000 -0.00065400 -0.00065400 -0.02413800 +Ge 4.08076000 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-0.00248000 -0.00248000 0.00244700 +Si 8.29746000 11.10577000 2.85037000 0.00065900 0.00065900 -0.01356100 +Si 9.70323000 4.08661000 6.85714000 -0.00122100 -0.00122100 0.02236200 +Si 5.49038000 11.10700000 5.52353000 -0.00117700 -0.00117700 -0.02268300 +Si 8.29780000 2.68118000 10.86979000 -0.00394300 -0.00394300 -0.00799400 +Si 8.29946000 2.68285000 5.52353000 -0.00117700 -0.00117700 -0.02268300 +Si 8.29705000 2.68043000 0.17834000 0.00269800 0.00269800 -0.00023500 +Si 6.89328000 1.27666000 12.20211000 0.00273800 0.00273800 0.00094900 +Si 6.89570000 1.27908000 6.85714000 -0.00122100 -0.00122100 0.02236200 +Si 6.89403000 1.27741000 1.51068000 -0.00390600 -0.00390600 0.00851500 +Si 5.48871000 11.10533000 10.86979000 -0.00394300 -0.00394300 -0.00799400 +Si 5.49109000 2.68278000 8.19309000 -0.00248000 -0.00248000 0.00244700 +Si 9.70156000 4.08494000 1.51068000 -0.00390600 -0.00390600 0.00851500 +Si 6.89486000 4.08655000 4.18754000 -0.00247200 -0.00247200 -0.00284000 +Si 5.49032000 8.29862000 8.19309000 -0.00248000 -0.00248000 0.00244700 +Si 5.48874000 5.48874000 0.17835000 0.00269800 0.00269800 -0.00023500 +Si 5.48796000 11.10458000 0.17835000 0.00269800 0.00269800 -0.00023500 +Si 5.48993000 8.29824000 2.85037000 0.00065900 0.00065900 -0.01356100 +Si 9.70200000 6.89369000 9.53018000 0.00067000 0.00067000 0.01361000 +Si 9.70239000 6.89408000 4.18754000 -0.00247200 -0.00247200 -0.00284000 +Si 8.29862000 5.49031000 8.19309000 -0.00248000 -0.00248000 0.00244700 +Si 8.29824000 5.48993000 2.85037000 0.00065900 0.00065900 -0.01356100 +Si 9.70003000 9.70003000 12.20211000 0.00273800 0.00273800 0.00094900 +Si 9.70245000 9.70245000 6.85714000 -0.00122100 -0.00122100 0.02236200 +Si 9.70078000 9.70078000 1.51068000 -0.00390600 -0.00390600 0.00851500 +Si 8.29702000 8.29702000 10.86979000 -0.00394300 -0.00394300 -0.00799400 +Si 8.29869000 8.29869000 5.52353000 -0.00117700 -0.00117700 -0.02268300 +Si 8.29627000 8.29627000 0.17835000 0.00269800 0.00269800 -0.00023500 +Si 6.89250000 6.89250000 12.20211000 0.00273800 0.00273800 0.00094900 +Si 6.89492000 6.89492000 6.85714000 -0.00122100 -0.00122100 0.02236200 +Si 6.89325000 6.89325000 1.51068000 -0.00390600 -0.00390600 0.00851500 +Si 5.48949000 5.48949000 10.86979000 -0.00394300 -0.00394300 -0.00799400 +Si 5.49115000 5.49116000 5.52353000 -0.00117700 -0.00117700 -0.02268300 +Si 6.89447000 4.08616000 9.53018000 0.00067000 0.00067000 0.01361000 +Si 1.27785000 9.70278000 9.53018000 0.00067000 0.00067000 0.01361000 +Si 11.10458000 5.48796000 0.17835000 0.00269800 0.00269800 -0.00023500 +Si 11.10616000 8.29785000 8.19309000 -0.00248000 -0.00248000 0.00244700 +Si 4.08733000 1.27902000 4.18754000 -0.00247200 -0.00247200 -0.00284000 +Si 2.68201000 11.10694000 8.19309000 -0.00248000 -0.00248000 0.00244700 +Si 2.68162000 11.10655000 2.85037000 0.00065900 0.00065900 -0.01356100 +Si 4.08497000 4.08497000 12.20211000 0.00273800 0.00273800 0.00094900 +Si 4.08739000 4.08739000 6.85714000 -0.00122100 -0.00122100 0.02236200 +Si 4.08572000 4.08572000 1.51068000 -0.00390600 -0.00390600 0.00851500 +Si 2.68196000 2.68196000 10.86979000 -0.00394300 -0.00394300 -0.00799400 +Si 4.08694000 1.27863000 9.53018000 0.00067000 0.00067000 0.01361000 +Si 2.68362000 2.68362000 5.52353000 -0.00117700 -0.00117700 -0.02268300 +Si 1.27744000 1.27744000 12.20211000 0.00273800 0.00273800 0.00094900 +Si 1.27986000 1.27986000 6.85714000 -0.00122100 -0.00122100 0.02236200 +Si 1.27819000 1.27819000 1.51068000 -0.00390600 -0.00390600 0.00851500 +Si 11.10455000 11.10455000 10.86979000 -0.00394300 -0.00394300 -0.00799400 +Si 11.10622000 11.10622000 5.52353000 -0.00117700 -0.00117700 -0.02268300 +Si 11.10380000 11.10380000 0.17835000 0.00269800 0.00269800 -0.00023500 +Si 6.89408000 9.70239000 4.18754000 -0.00247200 -0.00247200 -0.00284000 +Si 2.68121000 2.68121000 0.17835000 0.00269800 0.00269800 -0.00023500 +Si 11.10655000 2.68162000 2.85037000 0.00065900 0.00065900 -0.01356100 +Si 11.10693000 2.68200000 8.19309000 -0.00248000 -0.00248000 0.00244700 +Si 1.27902000 4.08733000 4.18754000 -0.00247200 -0.00247200 -0.00284000 +Si 11.10577000 8.29746000 2.85037000 0.00065900 0.00065900 -0.01356100 +Si 4.08616000 6.89447000 9.53018000 0.00067000 0.00067000 0.01361000 +Si 4.08655000 6.89486000 4.18754000 -0.00247200 -0.00247200 -0.00284000 +Si 2.68278000 5.49109000 8.19309000 -0.00248000 -0.00248000 0.00244700 +Si 2.68240000 5.49071000 2.85037000 0.00065900 0.00065900 -0.01356100 +Si 4.08419000 9.70081000 12.20211000 0.00273800 0.00273800 0.00094900 +Si 4.08661000 9.70323000 6.85714000 -0.00122100 -0.00122100 0.02236200 +Si 4.08494000 9.70156000 1.51068000 -0.00390600 -0.00390600 0.00851500 +Si 2.68118000 8.29780000 10.86979000 -0.00394300 -0.00394300 -0.00799400 +Si 2.68284000 8.29946000 5.52353000 -0.00117700 -0.00117700 -0.02268300 +Si 2.68043000 8.29705000 0.17835000 0.00269800 0.00269800 -0.00023500 +Si 1.27666000 6.89328000 12.20211000 0.00273800 0.00273800 0.00094900 +Si 1.27908000 6.89570000 6.85714000 -0.00122100 -0.00122100 0.02236200 +Si 1.27741000 6.89403000 1.51068000 -0.00390600 -0.00390600 0.00851500 +Si 11.10533000 5.48871000 10.86979000 -0.00394300 -0.00394300 -0.00799400 +Si 11.10700000 5.49038000 5.52353000 -0.00117700 -0.00117700 -0.02268300 +Si 1.27863000 4.08694000 9.53018000 0.00067000 0.00067000 0.01361000 +Si 1.27824000 9.70317000 4.18754000 -0.00247200 -0.00247200 -0.00284000 +Si 6.89369000 9.70200000 9.53018000 0.00067000 0.00067000 0.01361000 +160 +Lattice="11.22958471 -0.003745476 1.2e-08 -0.003745476 11.22958471 1.2e-08 -2.4e-07 -2.4e-07 28.102311287" Properties=species:S:1:pos:R:3:forces:R:3 magmom=5.8e-06 stress="-0.00022466936249529375 -4.1849318689047244e-05 -3.744905475529955e-08 -4.1849318689047244e-05 -0.00022466936249529375 -3.744905475529955e-08 -3.744905475529955e-08 -3.744905475529955e-08 -0.00017247786318465796" free_energy=-790.56600518 energy=-790.56533728 pbc="T T T" +Ge 11.10072000 2.67572000 13.60402000 -0.00328900 -0.00328900 -0.00956200 +Ge 5.48193000 5.48193000 22.45775000 0.00290300 0.00290300 -0.01699800 +Ge 5.48247000 5.48247000 16.54711000 -0.00107600 -0.00107600 0.02142100 +Ge 9.69403000 4.07736000 23.93410000 -0.00104200 -0.00104200 -0.02240300 +Ge 9.69349000 4.07682000 18.02346000 0.00294200 0.00294200 0.01640900 +Ge 8.29026000 2.67359000 22.45775000 0.00290300 0.00290300 -0.01699800 +Ge 8.29080000 2.67414000 16.54711000 -0.00107600 -0.00107600 0.02142100 +Ge 9.69562000 6.88728000 26.87699000 -0.00336500 -0.00336500 0.01086200 +Ge 6.88515000 6.88515000 18.02346000 0.00294200 0.00294200 0.01640900 +Ge 9.69156000 6.88323000 20.98091000 0.00166400 0.00166400 -0.01183900 +Ge 8.29154000 5.48320000 25.40365000 0.00394500 0.00394500 -0.01848000 +Ge 8.28833000 5.48000000 19.50022000 0.00165300 0.00165300 0.01239900 +Ge 8.29238000 5.48405000 13.60402000 -0.00328900 -0.00328900 -0.00956200 +Ge 6.88916000 4.08082000 26.87698000 -0.00336500 -0.00336500 0.01086200 +Ge 6.88510000 4.07677000 20.98091000 0.00166400 0.00166400 -0.01183900 +Ge 6.88831000 4.07998000 15.07743000 0.00386300 0.00386300 0.01893500 +Ge 5.48508000 2.67674000 25.40365000 0.00394500 0.00394500 -0.01848000 +Ge 9.69477000 6.88644000 15.07743000 0.00386300 0.00386300 0.01893500 +Ge 6.88570000 6.88570000 23.93410000 -0.00104200 -0.00104200 -0.02240300 +Ge 5.48405000 8.29238000 13.60402000 -0.00328900 -0.00328900 -0.00956200 +Ge 5.48000000 8.28833000 19.50022000 0.00165300 0.00165300 0.01239900 +Ge 6.88703000 1.27036000 18.02346000 0.00294200 0.00294200 0.01640900 +Ge 5.48005000 11.09672000 22.45775000 0.00290300 0.00290300 -0.01699800 +Ge 5.48060000 11.09726000 16.54711000 -0.00107600 -0.00107600 0.02142100 +Ge 9.69215000 9.69216000 23.93410000 -0.00104200 -0.00104200 -0.02240300 +Ge 9.69161000 9.69161000 18.02346000 0.00294200 0.00294200 0.01640900 +Ge 8.28839000 8.28839000 22.45775000 0.00290300 0.00290300 -0.01699800 +Ge 8.28893000 8.28893000 16.54711000 -0.00107600 -0.00107600 0.02142100 +Ge 9.69749000 1.27249000 26.87699000 -0.00336500 -0.00336500 0.01086200 +Ge 9.69343000 1.26843000 20.98091000 0.00166400 0.00166400 -0.01183900 +Ge 9.69664000 1.27165000 15.07743000 0.00386300 0.00386300 0.01893500 +Ge 8.28966000 11.09800000 25.40365000 0.00394500 0.00394500 -0.01848000 +Ge 8.28646000 11.09479000 19.50022000 0.00165300 0.00165300 0.01239900 +Ge 8.29051000 11.09884000 13.60402000 -0.00328900 -0.00328900 -0.00956200 +Ge 6.88728000 9.69562000 26.87699000 -0.00336500 -0.00336500 0.01086200 +Ge 6.88323000 9.69156000 20.98091000 0.00166400 0.00166400 -0.01183900 +Ge 6.88644000 9.69477000 15.07743000 0.00386300 0.00386300 0.01893500 +Ge 5.48320000 8.29154000 25.40365000 0.00394500 0.00394500 -0.01848000 +Ge 5.48187000 2.67354000 19.50022000 0.00165300 0.00165300 0.01239900 +Ge 5.48593000 2.67759000 13.60402000 -0.00328900 -0.00328900 -0.00956200 +Ge 6.88757000 1.27090000 23.93410000 -0.00104200 -0.00104200 -0.02240300 +Ge 1.27223000 1.27223000 18.02346000 0.00294200 0.00294200 0.01640900 +Ge 11.09726000 5.48060000 16.54711000 -0.00107600 -0.00107600 0.02142100 +Ge 4.07924000 4.07924000 23.93410000 -0.00104200 -0.00104200 -0.02240300 +Ge 4.07869000 4.07869000 18.02346000 0.00294200 0.00294200 0.01640900 +Ge 2.67547000 2.67547000 22.45775000 0.00290300 0.00290300 -0.01699800 +Ge 2.67601000 2.67601000 16.54711000 -0.00107600 -0.00107600 0.02142100 +Ge 4.08082000 6.88916000 26.87699000 -0.00336500 -0.00336500 0.01086200 +Ge 4.07998000 6.88831000 15.07742000 0.00386300 0.00386300 0.01893500 +Ge 11.09672000 5.48005000 22.45775000 0.00290300 0.00290300 -0.01699800 +Ge 2.67674000 5.48508000 25.40365000 0.00394500 0.00394500 -0.01848000 +Ge 2.67759000 5.48592000 13.60402000 -0.00328900 -0.00328900 -0.00956200 +Ge 1.27436000 4.08270000 26.87698000 -0.00336500 -0.00336500 0.01086200 +Ge 1.27031000 4.07864000 20.98091000 0.00166400 0.00166400 -0.01183900 +Ge 1.27352000 4.08185000 15.07743000 0.00386300 0.00386300 0.01893500 +Ge 11.09987000 2.67487000 25.40365000 0.00394500 0.00394500 -0.01848000 +Ge 11.09666000 2.67167000 19.50022000 0.00165300 0.00165300 0.01239900 +Ge 1.27278000 1.27277000 23.93410000 -0.00104200 -0.00104200 -0.02240300 +Ge 2.67354000 5.48187000 19.50022000 0.00165300 0.00165300 0.01239900 +Ge 1.27036000 6.88703000 18.02346000 0.00294200 0.00294200 0.01640900 +Ge 4.07677000 6.88510000 20.98091000 0.00166400 0.00166400 -0.01183900 +Ge 11.09884000 8.29051000 13.60402000 -0.00328900 -0.00328900 -0.00956200 +Ge 1.27090000 6.88757000 23.93410000 -0.00104200 -0.00104200 -0.02240300 +Ge 11.09539000 11.09539000 16.54711000 -0.00107600 -0.00107600 0.02142100 +Ge 4.07736000 9.69403000 23.93410000 -0.00104200 -0.00104200 -0.02240300 +Ge 4.07682000 9.69349000 18.02346000 0.00294200 0.00294200 0.01640900 +Ge 2.67359000 8.29026000 22.45775000 0.00290300 0.00290300 -0.01699800 +Ge 2.67414000 8.29080000 16.54711000 -0.00107600 -0.00107600 0.02142100 +Ge 4.07864000 1.27031000 20.98091000 0.00166400 0.00166400 -0.01183900 +Ge 4.08185000 1.27352000 15.07743000 0.00386300 0.00386300 0.01893500 +Ge 4.08270000 1.27436000 26.87699000 -0.00336500 -0.00336500 0.01086200 +Ge 11.09484000 11.09484000 22.45775000 0.00290300 0.00290300 -0.01699800 +Ge 2.67167000 11.09666000 19.50022000 0.00165300 0.00165300 0.01239900 +Ge 2.67572000 11.10072000 13.60402000 -0.00328900 -0.00328900 -0.00956200 +Ge 1.27249000 9.69749000 26.87699000 -0.00336500 -0.00336500 0.01086200 +Ge 1.26843000 9.69343000 20.98091000 0.00166400 0.00166400 -0.01183900 +Ge 1.27165000 9.69664000 15.07743000 0.00386300 0.00386300 0.01893500 +Ge 11.09800000 8.28966000 25.40365000 0.00394500 0.00394500 -0.01848000 +Ge 11.09479000 8.28646000 19.50022000 0.00165300 0.00165300 0.01239900 +Ge 2.67487000 11.09987000 25.40365000 0.00394500 0.00394500 -0.01848000 +Si 9.69814000 4.08147000 12.20192000 0.00118500 0.00118500 0.00682800 +Si 5.48903000 2.68070000 2.84738000 -0.00069900 -0.00069900 -0.00197400 +Si 9.70060000 1.27560000 9.53136000 -0.00067700 -0.00067700 0.00319300 +Si 9.70086000 1.27586000 4.18536000 -0.00116300 -0.00116300 0.00040400 +Si 8.29389000 11.10222000 8.19344000 -0.00118300 -0.00118300 0.00060000 +Si 8.29362000 11.10196000 2.84738000 -0.00069900 -0.00069900 -0.00197400 +Si 9.70046000 4.08380000 6.85718000 -0.00140600 -0.00140600 0.01557200 +Si 5.48702000 11.10369000 5.52182000 -0.00134600 -0.00134600 -0.01714200 +Si 8.29548000 2.67881000 10.86985000 -0.00204500 -0.00204500 -0.00572800 +Si 8.29723000 2.68056000 5.52182000 -0.00134600 -0.00134600 -0.01714200 +Si 8.29491000 2.67825000 0.17687000 0.00110900 0.00110900 -0.00723700 +Si 6.89168000 1.27501000 12.20192000 0.00118500 0.00118500 0.00682800 +Si 6.89400000 1.27734000 6.85718000 -0.00140600 -0.00140600 0.01557200 +Si 6.89224000 1.27558000 1.50899000 -0.00197000 -0.00197000 0.00474200 +Si 5.48527000 11.10194000 10.86985000 -0.00204500 -0.00204500 -0.00572800 +Si 5.48930000 2.68097000 8.19344000 -0.00118300 -0.00118300 0.00060000 +Si 9.69870000 4.08204000 1.50899000 -0.00197000 -0.00197000 0.00474200 +Si 6.89253000 4.08419000 4.18536000 -0.00116300 -0.00116300 0.00040400 +Si 5.48743000 8.29576000 8.19344000 -0.00118300 -0.00118300 0.00060000 +Si 5.48658000 5.48658000 0.17687000 0.00110900 0.00110900 -0.00723700 +Si 5.48471000 11.10137000 0.17687000 0.00110900 0.00110900 -0.00723700 +Si 5.48716000 8.29549000 2.84738000 -0.00069900 -0.00069900 -0.00197400 +Si 9.69873000 6.89039000 9.53136000 -0.00067700 -0.00067700 0.00319300 +Si 9.69899000 6.89065000 4.18536000 -0.00116300 -0.00116300 0.00040400 +Si 8.29576000 5.48743000 8.19344000 -0.00118300 -0.00118300 0.00060000 +Si 8.29549000 5.48716000 2.84738000 -0.00069900 -0.00069900 -0.00197400 +Si 9.69626000 9.69626000 12.20192000 0.00118500 0.00118500 0.00682800 +Si 9.69859000 9.69859000 6.85718000 -0.00140600 -0.00140600 0.01557200 +Si 9.69683000 9.69683000 1.50899000 -0.00197000 -0.00197000 0.00474200 +Si 8.29360000 8.29360000 10.86985000 -0.00204500 -0.00204500 -0.00572800 +Si 8.29536000 8.29535000 5.52182000 -0.00134600 -0.00134600 -0.01714200 +Si 8.29304000 8.29304000 0.17687000 0.00110900 0.00110900 -0.00723700 +Si 6.88980000 6.88980000 12.20192000 0.00118500 0.00118500 0.00682800 +Si 6.89213000 6.89213000 6.85718000 -0.00140600 -0.00140600 0.01557200 +Si 6.89037000 6.89037000 1.50899000 -0.00197000 -0.00197000 0.00474200 +Si 5.48714000 5.48714000 10.86985000 -0.00204500 -0.00204500 -0.00572800 +Si 5.48889000 5.48890000 5.52182000 -0.00134600 -0.00134600 -0.01714200 +Si 6.89226000 4.08393000 9.53136000 -0.00067700 -0.00067700 0.00319300 +Si 1.27560000 9.70060000 9.53135000 -0.00067700 -0.00067700 0.00319300 +Si 11.10137000 5.48471000 0.17687000 0.00110900 0.00110900 -0.00723700 +Si 11.10222000 8.29389000 8.19344000 -0.00118300 -0.00118300 0.00060000 +Si 4.08607000 1.27773000 4.18536000 -0.00116300 -0.00116300 0.00040400 +Si 2.67909000 11.10409000 8.19344000 -0.00118300 -0.00118300 0.00060000 +Si 2.67883000 11.10383000 2.84738000 -0.00069900 -0.00069900 -0.00197400 +Si 4.08334000 4.08334000 12.20192000 0.00118500 0.00118500 0.00682800 +Si 4.08567000 4.08567000 6.85718000 -0.00140600 -0.00140600 0.01557200 +Si 4.08391000 4.08391000 1.50899000 -0.00197000 -0.00197000 0.00474200 +Si 2.68068000 2.68068000 10.86985000 -0.00204500 -0.00204500 -0.00572800 +Si 4.08581000 1.27747000 9.53136000 -0.00067700 -0.00067700 0.00319300 +Si 2.68244000 2.68244000 5.52182000 -0.00134600 -0.00134600 -0.01714200 +Si 1.27688000 1.27688000 12.20192000 0.00118500 0.00118500 0.00682800 +Si 1.27921000 1.27921000 6.85718000 -0.00140600 -0.00140600 0.01557200 +Si 1.27745000 1.27745000 1.50899000 -0.00197000 -0.00197000 0.00474200 +Si 11.10006000 11.10006000 10.86985000 -0.00204500 -0.00204500 -0.00572800 +Si 11.10181000 11.10181000 5.52182000 -0.00134600 -0.00134600 -0.01714200 +Si 11.09950000 11.09950000 0.17687000 0.00110900 0.00110900 -0.00723700 +Si 6.89065000 9.69899000 4.18536000 -0.00116300 -0.00116300 0.00040400 +Si 2.68012000 2.68012000 0.17687000 0.00110900 0.00110900 -0.00723700 +Si 11.10383000 2.67883000 2.84738000 -0.00069900 -0.00069900 -0.00197400 +Si 11.10409000 2.67909000 8.19344000 -0.00118300 -0.00118300 0.00060000 +Si 1.27773000 4.08607000 4.18536000 -0.00116300 -0.00116300 0.00040400 +Si 11.10196000 8.29362000 2.84738000 -0.00069900 -0.00069900 -0.00197400 +Si 4.08393000 6.89227000 9.53136000 -0.00067700 -0.00067700 0.00319300 +Si 4.08419000 6.89253000 4.18536000 -0.00116300 -0.00116300 0.00040400 +Si 2.68097000 5.48930000 8.19344000 -0.00118300 -0.00118300 0.00060000 +Si 2.68070000 5.48903000 2.84738000 -0.00069900 -0.00069900 -0.00197400 +Si 4.08147000 9.69814000 12.20192000 0.00118500 0.00118500 0.00682800 +Si 4.08380000 9.70046000 6.85718000 -0.00140600 -0.00140600 0.01557200 +Si 4.08204000 9.69870000 1.50899000 -0.00197000 -0.00197000 0.00474200 +Si 2.67881000 8.29548000 10.86985000 -0.00204500 -0.00204500 -0.00572800 +Si 2.68056000 8.29723000 5.52182000 -0.00134600 -0.00134600 -0.01714200 +Si 2.67825000 8.29491000 0.17687000 0.00110900 0.00110900 -0.00723700 +Si 1.27501000 6.89168000 12.20192000 0.00118500 0.00118500 0.00682800 +Si 1.27734000 6.89400000 6.85718000 -0.00140600 -0.00140600 0.01557200 +Si 1.27558000 6.89224000 1.50899000 -0.00197000 -0.00197000 0.00474200 +Si 11.10194000 5.48527000 10.86985000 -0.00204500 -0.00204500 -0.00572800 +Si 11.10369000 5.48702000 5.52182000 -0.00134600 -0.00134600 -0.01714200 +Si 1.27747000 4.08581000 9.53135000 -0.00067700 -0.00067700 0.00319300 +Si 1.27586000 9.70086000 4.18536000 -0.00116300 -0.00116300 0.00040400 +Si 6.89039000 9.69873000 9.53136000 -0.00067700 -0.00067700 0.00319300 +160 +Lattice="11.225390523 -0.008120859 -8.85e-07 -0.008120859 11.225390523 -8.85e-07 -2.483e-06 -2.483e-06 28.094423469" Properties=species:S:1:pos:R:3:forces:R:3 magmom=1.5e-06 stress="-0.0007108267498194667 -0.00034194731897064015 -1.3107169164354844e-07 -0.00034194731897064015 -0.0007108267498194667 -1.3107169164354844e-07 -1.3107169164354844e-07 -1.3107169164354844e-07 -0.0006152193130291868" free_energy=-790.5660029 energy=-790.56539313 pbc="T T T" +Ge 11.09539000 2.67026000 13.60359000 -0.00346900 -0.00346900 -0.01357700 +Ge 5.47851000 5.47851000 22.44918000 0.00235300 0.00235300 -0.01620300 +Ge 5.47899000 5.47899000 16.54548000 -0.00157300 -0.00157300 0.01717600 +Ge 9.68952000 4.07276000 23.92452000 -0.00148400 -0.00148400 -0.02047200 +Ge 9.68904000 4.07229000 18.02081000 0.00245400 0.00245400 0.01369300 +Ge 8.28689000 2.67013000 22.44918000 0.00235300 0.00235300 -0.01620300 +Ge 8.28736000 2.67061000 16.54548000 -0.00157300 -0.00157300 0.01717600 +Ge 9.68919000 6.88081000 26.86585000 -0.00364900 -0.00364900 0.01772900 +Ge 6.88067000 6.88067000 18.02081000 0.00245400 0.00245400 0.01369300 +Ge 9.68573000 6.87735000 20.97444000 0.00166500 0.00166500 -0.00953700 +Ge 8.28618000 5.47780000 25.39223000 0.00498100 0.00498100 -0.01009100 +Ge 8.28357000 5.47519000 19.49521000 0.00164400 0.00164400 0.01201400 +Ge 8.28702000 5.47864000 13.60359000 -0.00346900 -0.00346900 -0.01357700 +Ge 6.88487000 4.07649000 26.86585000 -0.00364900 -0.00364900 0.01772900 +Ge 6.88141000 4.07303000 20.97444000 0.00166500 0.00166500 -0.00953700 +Ge 6.88403000 4.07566000 15.07732000 0.00479500 0.00479500 0.01264200 +Ge 5.48186000 2.67349000 25.39223000 0.00498100 0.00498100 -0.01009100 +Ge 9.68835000 6.87997000 15.07732000 0.00479500 0.00479500 0.01264200 +Ge 6.88114000 6.88114000 23.92452000 -0.00148400 -0.00148400 -0.02047200 +Ge 5.47864000 8.28702000 13.60359000 -0.00346900 -0.00346900 -0.01357700 +Ge 5.47519000 8.28357000 19.49521000 0.00164400 0.00164400 0.01201400 +Ge 6.88473000 1.26797000 18.02081000 0.00245400 0.00245400 0.01369300 +Ge 5.47445000 11.09121000 22.44918000 0.00235300 0.00235300 -0.01620300 +Ge 5.47493000 11.09168000 16.54548000 -0.00157300 -0.00157300 0.01717600 +Ge 9.68546000 9.68546000 23.92452000 -0.00148400 -0.00148400 -0.02047200 +Ge 9.68498000 9.68498000 18.02081000 0.00245400 0.00245400 0.01369300 +Ge 8.28283000 8.28283000 22.44918000 0.00235300 0.00235300 -0.01620300 +Ge 8.28330000 8.28331000 16.54548000 -0.00157300 -0.00157300 0.01717600 +Ge 9.69324000 1.26811000 26.86585000 -0.00364900 -0.00364900 0.01772900 +Ge 9.68979000 1.26465000 20.97444000 0.00166500 0.00166500 -0.00953700 +Ge 9.69241000 1.26728000 15.07732000 0.00479500 0.00479500 0.01264200 +Ge 8.28212000 11.09050000 25.39223000 0.00498100 0.00498100 -0.01009100 +Ge 8.27951000 11.08789000 19.49521000 0.00164400 0.00164400 0.01201400 +Ge 8.28296000 11.09133000 13.60359000 -0.00346900 -0.00346900 -0.01357700 +Ge 6.88081000 9.68919000 26.86585000 -0.00364900 -0.00364900 0.01772900 +Ge 6.87735000 9.68573000 20.97444000 0.00166500 0.00166500 -0.00953700 +Ge 6.87997000 9.68835000 15.07732000 0.00479500 0.00479500 0.01264200 +Ge 5.47780000 8.28618000 25.39223000 0.00498100 0.00498100 -0.01009100 +Ge 5.47925000 2.67087000 19.49521000 0.00164400 0.00164400 0.01201400 +Ge 5.48270000 2.67432000 13.60359000 -0.00346900 -0.00346900 -0.01357700 +Ge 6.88520000 1.26844000 23.92452000 -0.00148400 -0.00148400 -0.02047200 +Ge 1.27203000 1.27203000 18.02081000 0.00245400 0.00245400 0.01369300 +Ge 11.09168000 5.47493000 16.54548000 -0.00157300 -0.00157300 0.01717600 +Ge 4.07682000 4.07682000 23.92452000 -0.00148400 -0.00148400 -0.02047200 +Ge 4.07635000 4.07635000 18.02081000 0.00245400 0.00245400 0.01369300 +Ge 2.67419000 2.67419000 22.44918000 0.00235300 0.00235300 -0.01620300 +Ge 2.67467000 2.67467000 16.54548000 -0.00157300 -0.00157300 0.01717600 +Ge 4.07649000 6.88487000 26.86585000 -0.00364900 -0.00364900 0.01772900 +Ge 4.07566000 6.88403000 15.07732000 0.00479500 0.00479500 0.01264200 +Ge 11.09121000 5.47445000 22.44918000 0.00235300 0.00235300 -0.01620300 +Ge 2.67349000 5.48186000 25.39223000 0.00498100 0.00498100 -0.01009100 +Ge 2.67432000 5.48270000 13.60359000 -0.00346900 -0.00346900 -0.01357700 +Ge 1.27217000 4.08055000 26.86585000 -0.00364900 -0.00364900 0.01772900 +Ge 1.26871000 4.07709000 20.97444000 0.00166500 0.00166500 -0.00953700 +Ge 1.27134000 4.07971000 15.07732000 0.00479500 0.00479500 0.01264200 +Ge 11.09456000 2.66942000 25.39223000 0.00498100 0.00498100 -0.01009100 +Ge 11.09195000 2.66681000 19.49521000 0.00164400 0.00164400 0.01201400 +Ge 1.27251000 1.27250000 23.92452000 -0.00148400 -0.00148400 -0.02047200 +Ge 2.67087000 5.47925000 19.49521000 0.00164400 0.00164400 0.01201400 +Ge 1.26797000 6.88473000 18.02081000 0.00245400 0.00245400 0.01369300 +Ge 4.07303000 6.88141000 20.97444000 0.00166500 0.00166500 -0.00953700 +Ge 11.09133000 8.28296000 13.60359000 -0.00346900 -0.00346900 -0.01357700 +Ge 1.26844000 6.88520000 23.92452000 -0.00148400 -0.00148400 -0.02047200 +Ge 11.08762000 11.08762000 16.54548000 -0.00157300 -0.00157300 0.01717600 +Ge 4.07276000 9.68952000 23.92452000 -0.00148400 -0.00148400 -0.02047200 +Ge 4.07229000 9.68904000 18.02081000 0.00245400 0.00245400 0.01369300 +Ge 2.67013000 8.28689000 22.44918000 0.00235300 0.00235300 -0.01620300 +Ge 2.67061000 8.28737000 16.54548000 -0.00157300 -0.00157300 0.01717600 +Ge 4.07709000 1.26871000 20.97444000 0.00166500 0.00166500 -0.00953700 +Ge 4.07972000 1.27134000 15.07732000 0.00479500 0.00479500 0.01264200 +Ge 4.08055000 1.27217000 26.86585000 -0.00364900 -0.00364900 0.01772900 +Ge 11.08714000 11.08714000 22.44918000 0.00235300 0.00235300 -0.01620300 +Ge 2.66681000 11.09195000 19.49521000 0.00164400 0.00164400 0.01201400 +Ge 2.67026000 11.09539000 13.60359000 -0.00346900 -0.00346900 -0.01357700 +Ge 1.26811000 9.69324000 26.86585000 -0.00364900 -0.00364900 0.01772900 +Ge 1.26465000 9.68979000 20.97444000 0.00166500 0.00166500 -0.00953700 +Ge 1.26728000 9.69241000 15.07732000 0.00479500 0.00479500 0.01264200 +Ge 11.09050000 8.28212000 25.39223000 0.00498100 0.00498100 -0.01009100 +Ge 11.08789000 8.27951000 19.49521000 0.00164400 0.00164400 0.01201400 +Ge 2.66943000 11.09456000 25.39223000 0.00498100 0.00498100 -0.01009100 +Si 9.69278000 4.07603000 12.20155000 -0.00196100 -0.00196100 0.01882500 +Si 5.48569000 2.67732000 2.84142000 -0.00341800 -0.00341800 0.02130800 +Si 9.69623000 1.27110000 9.53370000 -0.00337300 -0.00337300 -0.01773300 +Si 9.69624000 1.27111000 4.18100000 0.00145400 0.00145400 0.00692200 +Si 8.28597000 11.09434000 8.19414000 0.00141100 0.00141100 -0.00311100 +Si 8.28595000 11.09433000 2.84142000 -0.00341800 -0.00341800 0.02130800 +Si 9.69492000 4.07816000 6.85728000 -0.00177000 -0.00177000 0.00174400 +Si 5.48031000 11.09707000 5.51840000 -0.00167700 -0.00167700 -0.00581800 +Si 8.29083000 2.67408000 10.86997000 0.00178700 0.00178700 -0.00131800 +Si 8.29275000 2.67600000 5.51840000 -0.00167700 -0.00167700 -0.00581800 +Si 8.29064000 2.67388000 0.17392000 -0.00211000 -0.00211000 -0.02149100 +Si 6.88847000 1.27171000 12.20155000 -0.00196100 -0.00196100 0.01882500 +Si 6.89060000 1.27384000 6.85728000 -0.00177000 -0.00177000 0.00174400 +Si 6.88867000 1.27191000 1.50560000 0.00193900 0.00193900 -0.00270300 +Si 5.47839000 11.09515000 10.86997000 0.00178700 0.00178700 -0.00131800 +Si 5.48571000 2.67733000 8.19414000 0.00141100 0.00141100 -0.00311100 +Si 9.69298000 4.07623000 1.50560000 0.00193900 0.00193900 -0.00270300 +Si 6.88786000 4.07949000 4.18100000 0.00145400 0.00145400 0.00692200 +Si 5.48165000 8.29003000 8.19414000 0.00141100 0.00141100 -0.00311100 +Si 5.48226000 5.48226000 0.17392000 -0.00211000 -0.00211000 -0.02149100 +Si 5.47820000 11.09495000 0.17392000 -0.00211000 -0.00211000 -0.02149100 +Si 5.48163000 8.29001000 2.84142000 -0.00341800 -0.00341800 0.02130800 +Si 9.69217000 6.88379000 9.53370000 -0.00337300 -0.00337300 -0.01773300 +Si 9.69218000 6.88380000 4.18100000 0.00145400 0.00145400 0.00692200 +Si 8.29003000 5.48165000 8.19414000 0.00141100 0.00141100 -0.00311100 +Si 8.29001000 5.48163000 2.84142000 -0.00341800 -0.00341800 0.02130800 +Si 9.68873000 9.68873000 12.20155000 -0.00196100 -0.00196100 0.01882500 +Si 9.69086000 9.69086000 6.85728000 -0.00177000 -0.00177000 0.00174400 +Si 9.68892000 9.68892000 1.50560000 0.00193900 0.00193900 -0.00270300 +Si 8.28677000 8.28677000 10.86997000 0.00178700 0.00178700 -0.00131800 +Si 8.28869000 8.28869000 5.51840000 -0.00167700 -0.00167700 -0.00581800 +Si 8.28657000 8.28658000 0.17392000 -0.00211000 -0.00211000 -0.02149100 +Si 6.88441000 6.88441000 12.20155000 -0.00196100 -0.00196100 0.01882500 +Si 6.88654000 6.88654000 6.85728000 -0.00177000 -0.00177000 0.00174400 +Si 6.88461000 6.88460000 1.50560000 0.00193900 0.00193900 -0.00270300 +Si 5.48245000 5.48245000 10.86997000 0.00178700 0.00178700 -0.00131800 +Si 5.48438000 5.48438000 5.51840000 -0.00167700 -0.00167700 -0.00581800 +Si 6.88785000 4.07947000 9.53370000 -0.00337300 -0.00337300 -0.01773300 +Si 1.27110000 9.69623000 9.53370000 -0.00337300 -0.00337300 -0.01773300 +Si 11.09495000 5.47820000 0.17392000 -0.00211000 -0.00211000 -0.02149100 +Si 11.09434000 8.28597000 8.19414000 0.00141100 0.00141100 -0.00311100 +Si 4.08355000 1.27517000 4.18100000 0.00145400 0.00145400 0.00692200 +Si 2.67327000 11.09840000 8.19414000 0.00141100 0.00141100 -0.00311100 +Si 2.67326000 11.09839000 2.84142000 -0.00341800 -0.00341800 0.02130800 +Si 4.08009000 4.08009000 12.20155000 -0.00196100 -0.00196100 0.01882500 +Si 4.08222000 4.08222000 6.85728000 -0.00177000 -0.00177000 0.00174400 +Si 4.08029000 4.08029000 1.50560000 0.00193900 0.00193900 -0.00270300 +Si 2.67813000 2.67814000 10.86997000 0.00178700 0.00178700 -0.00131800 +Si 4.08353000 1.27516000 9.53370000 -0.00337300 -0.00337300 -0.01773300 +Si 2.68006000 2.68006000 5.51840000 -0.00167700 -0.00167700 -0.00581800 +Si 1.27577000 1.27577000 12.20155000 -0.00196100 -0.00196100 0.01882500 +Si 1.27790000 1.27790000 6.85728000 -0.00177000 -0.00177000 0.00174400 +Si 1.27597000 1.27597000 1.50560000 0.00193900 0.00193900 -0.00270300 +Si 11.09109000 11.09109000 10.86997000 0.00178700 0.00178700 -0.00131800 +Si 11.09301000 11.09301000 5.51840000 -0.00167700 -0.00167700 -0.00581800 +Si 11.09089000 11.09089000 0.17392000 -0.00211000 -0.00211000 -0.02149100 +Si 6.88380000 9.69218000 4.18100000 0.00145400 0.00145400 0.00692200 +Si 2.67794000 2.67794000 0.17392000 -0.00211000 -0.00211000 -0.02149100 +Si 11.09839000 2.67325000 2.84142000 -0.00341800 -0.00341800 0.02130800 +Si 11.09840000 2.67327000 8.19414000 0.00141100 0.00141100 -0.00311100 +Si 1.27517000 4.08355000 4.18100000 0.00145400 0.00145400 0.00692200 +Si 11.09433000 8.28595000 2.84142000 -0.00341800 -0.00341800 0.02130800 +Si 4.07947000 6.88785000 9.53370000 -0.00337300 -0.00337300 -0.01773300 +Si 4.07949000 6.88786000 4.18100000 0.00145400 0.00145400 0.00692200 +Si 2.67733000 5.48571000 8.19414000 0.00141100 0.00141100 -0.00311100 +Si 2.67732000 5.48569000 2.84142000 -0.00341800 -0.00341800 0.02130800 +Si 4.07603000 9.69278000 12.20155000 -0.00196100 -0.00196100 0.01882500 +Si 4.07816000 9.69492000 6.85728000 -0.00177000 -0.00177000 0.00174400 +Si 4.07623000 9.69298000 1.50560000 0.00193900 0.00193900 -0.00270300 +Si 2.67407000 8.29083000 10.86997000 0.00178700 0.00178700 -0.00131800 +Si 2.67600000 8.29275000 5.51840000 -0.00167700 -0.00167700 -0.00581800 +Si 2.67388000 8.29064000 0.17392000 -0.00211000 -0.00211000 -0.02149100 +Si 1.27171000 6.88847000 12.20155000 -0.00196100 -0.00196100 0.01882500 +Si 1.27384000 6.89060000 6.85728000 -0.00177000 -0.00177000 0.00174400 +Si 1.27191000 6.88867000 1.50560000 0.00193900 0.00193900 -0.00270300 +Si 11.09515000 5.47839000 10.86997000 0.00178700 0.00178700 -0.00131800 +Si 11.09707000 5.48031000 5.51840000 -0.00167700 -0.00167700 -0.00581800 +Si 1.27516000 4.08354000 9.53370000 -0.00337300 -0.00337300 -0.01773300 +Si 1.27111000 9.69624000 4.18100000 0.00145400 0.00145400 0.00692200 +Si 6.88379000 9.69217000 9.53370000 -0.00337300 -0.00337300 -0.01773300 +160 +Lattice="11.227573158 -0.00584393 -4.18e-07 -0.00584393 11.227573158 -4.18e-07 -1.316e-06 -1.316e-06 28.098528253" Properties=species:S:1:pos:R:3:forces:R:3 magmom=8e-07 stress="-0.00044466383465530096 -0.00015942062609331016 -6.865660038471585e-08 -0.00015942062609331016 -0.00044466383465530096 -6.865660038471585e-08 -6.865660038471585e-08 -6.865660038471585e-08 -0.0003729364117806505" free_energy=-790.56667017 energy=-790.56601241 pbc="T T T" +Ge 11.09816000 2.67310000 13.60381000 -0.00335400 -0.00335400 -0.01185200 +Ge 5.48029000 5.48029000 22.45364000 0.00263700 0.00263700 -0.01692500 +Ge 5.48080000 5.48080000 16.54632000 -0.00129900 -0.00129900 0.01899000 +Ge 9.69186000 4.07516000 23.92951000 -0.00123900 -0.00123900 -0.02107400 +Ge 9.69136000 4.07465000 18.02219000 0.00270600 0.00270600 0.01542100 +Ge 8.28864000 2.67193000 22.45364000 0.00263700 0.00263700 -0.01692500 +Ge 8.28915000 2.67244000 16.54632000 -0.00129900 -0.00129900 0.01899000 +Ge 9.69253000 6.88418000 26.87164000 -0.00347900 -0.00347900 0.01451000 +Ge 6.88300000 6.88300000 18.02219000 0.00270600 0.00270600 0.01542100 +Ge 9.68876000 6.88041000 20.97781000 0.00166700 0.00166700 -0.01033500 +Ge 8.28897000 5.48061000 25.39817000 0.00442600 0.00442600 -0.01467700 +Ge 8.28605000 5.47769000 19.49782000 0.00165100 0.00165100 0.01180800 +Ge 8.28981000 5.48146000 13.60381000 -0.00335400 -0.00335400 -0.01185200 +Ge 6.88710000 4.07875000 26.87164000 -0.00347900 -0.00347900 0.01451000 +Ge 6.88333000 4.07498000 20.97781000 0.00166700 0.00166700 -0.01033500 +Ge 6.88626000 4.07791000 15.07737000 0.00429400 0.00429400 0.01613100 +Ge 5.48354000 2.67518000 25.39818000 0.00442600 0.00442600 -0.01467700 +Ge 9.69169000 6.88334000 15.07738000 0.00429400 0.00429400 0.01613100 +Ge 6.88351000 6.88351000 23.92951000 -0.00123900 -0.00123900 -0.02107400 +Ge 5.48146000 8.28981000 13.60381000 -0.00335400 -0.00335400 -0.01185200 +Ge 5.47769000 8.28605000 19.49782000 0.00165100 0.00165100 0.01180800 +Ge 6.88592000 1.26922000 18.02219000 0.00270600 0.00270600 0.01542100 +Ge 5.47737000 11.09407000 22.45364000 0.00263700 0.00263700 -0.01692500 +Ge 5.47788000 11.09459000 16.54633000 -0.00129900 -0.00129900 0.01899000 +Ge 9.68894000 9.68894000 23.92951000 -0.00123900 -0.00123900 -0.02107400 +Ge 9.68843000 9.68843000 18.02219000 0.00270600 0.00270600 0.01542100 +Ge 8.28572000 8.28572000 22.45364000 0.00263700 0.00263700 -0.01692500 +Ge 8.28623000 8.28623000 16.54632000 -0.00129900 -0.00129900 0.01899000 +Ge 9.69545000 1.27039000 26.87164000 -0.00347900 -0.00347900 0.01451000 +Ge 9.69169000 1.26662000 20.97781000 0.00166700 0.00166700 -0.01033500 +Ge 9.69461000 1.26955000 15.07737000 0.00429400 0.00429400 0.01613100 +Ge 8.28605000 11.09440000 25.39817000 0.00442600 0.00442600 -0.01467700 +Ge 8.28313000 11.09148000 19.49782000 0.00165100 0.00165100 0.01180800 +Ge 8.28689000 11.09524000 13.60381000 -0.00335400 -0.00335400 -0.01185200 +Ge 6.88418000 9.69253000 26.87164000 -0.00347900 -0.00347900 0.01451000 +Ge 6.88041000 9.68876000 20.97781000 0.00166700 0.00166700 -0.01033500 +Ge 6.88334000 9.69169000 15.07737000 0.00429400 0.00429400 0.01613100 +Ge 5.48061000 8.28897000 25.39817000 0.00442600 0.00442600 -0.01467700 +Ge 5.48062000 2.67226000 19.49782000 0.00165100 0.00165100 0.01180800 +Ge 5.48438000 2.67602000 13.60381000 -0.00335400 -0.00335400 -0.01185200 +Ge 6.88643000 1.26972000 23.92951000 -0.00123900 -0.00123900 -0.02107400 +Ge 1.27214000 1.27214000 18.02219000 0.00270600 0.00270600 0.01542100 +Ge 11.09459000 5.47788000 16.54632000 -0.00129900 -0.00129900 0.01899000 +Ge 4.07808000 4.07808000 23.92950000 -0.00123900 -0.00123900 -0.02107400 +Ge 4.07757000 4.07757000 18.02219000 0.00270600 0.00270600 0.01542100 +Ge 2.67486000 2.67486000 22.45364000 0.00263700 0.00263700 -0.01692500 +Ge 2.67537000 2.67537000 16.54632000 -0.00129900 -0.00129900 0.01899000 +Ge 4.07875000 6.88710000 26.87164000 -0.00347900 -0.00347900 0.01451000 +Ge 4.07791000 6.88626000 15.07737000 0.00429400 0.00429400 0.01613100 +Ge 11.09407000 5.47737000 22.45364000 0.00263700 0.00263700 -0.01692500 +Ge 2.67518000 5.48354000 25.39818000 0.00442600 0.00442600 -0.01467700 +Ge 2.67602000 5.48438000 13.60381000 -0.00335400 -0.00335400 -0.01185200 +Ge 1.27331000 4.08167000 26.87164000 -0.00347900 -0.00347900 0.01451000 +Ge 1.26954000 4.07790000 20.97781000 0.00166700 0.00166700 -0.01033500 +Ge 1.27247000 4.08083000 15.07737000 0.00429400 0.00429400 0.01613100 +Ge 11.09732000 2.67226000 25.39817000 0.00442600 0.00442600 -0.01467700 +Ge 11.09440000 2.66934000 19.49782000 0.00165100 0.00165100 0.01180800 +Ge 1.27265000 1.27264000 23.92951000 -0.00123900 -0.00123900 -0.02107400 +Ge 2.67226000 5.48062000 19.49782000 0.00165100 0.00165100 0.01180800 +Ge 1.26922000 6.88592000 18.02219000 0.00270600 0.00270600 0.01542100 +Ge 4.07498000 6.88333000 20.97781000 0.00166700 0.00166700 -0.01033500 +Ge 11.09524000 8.28689000 13.60381000 -0.00335400 -0.00335400 -0.01185200 +Ge 1.26972000 6.88643000 23.92951000 -0.00123900 -0.00123900 -0.02107400 +Ge 11.09166000 11.09166000 16.54633000 -0.00129900 -0.00129900 0.01899000 +Ge 4.07516000 9.69186000 23.92951000 -0.00123900 -0.00123900 -0.02107400 +Ge 4.07465000 9.69136000 18.02219000 0.00270600 0.00270600 0.01542100 +Ge 2.67193000 8.28864000 22.45364000 0.00263700 0.00263700 -0.01692500 +Ge 2.67245000 8.28915000 16.54632000 -0.00129900 -0.00129900 0.01899000 +Ge 4.07790000 1.26954000 20.97781000 0.00166700 0.00166700 -0.01033500 +Ge 4.08083000 1.27247000 15.07737000 0.00429400 0.00429400 0.01613100 +Ge 4.08167000 1.27331000 26.87164000 -0.00347900 -0.00347900 0.01451000 +Ge 11.09115000 11.09115000 22.45364000 0.00263700 0.00263700 -0.01692500 +Ge 2.66934000 11.09440000 19.49782000 0.00165100 0.00165100 0.01180800 +Ge 2.67310000 11.09816000 13.60381000 -0.00335400 -0.00335400 -0.01185200 +Ge 1.27039000 9.69545000 26.87164000 -0.00347900 -0.00347900 0.01451000 +Ge 1.26662000 9.69168000 20.97781000 0.00166700 0.00166700 -0.01033500 +Ge 1.26955000 9.69461000 15.07737000 0.00429400 0.00429400 0.01613100 +Ge 11.09440000 8.28605000 25.39817000 0.00442600 0.00442600 -0.01467700 +Ge 11.09148000 8.28313000 19.49782000 0.00165100 0.00165100 0.01180800 +Ge 2.67226000 11.09732000 25.39817000 0.00442600 0.00442600 -0.01467700 +Si 9.69557000 4.07886000 12.20174000 -0.00029700 -0.00029700 0.01238500 +Si 5.48743000 2.67908000 2.84452000 -0.00201000 -0.00201000 0.00907400 +Si 9.69850000 1.27344000 9.53248000 -0.00197600 -0.00197600 -0.00674200 +Si 9.69865000 1.27358000 4.18327000 0.00008200 0.00008200 0.00362100 +Si 8.29009000 11.09844000 8.19378000 0.00005100 0.00005100 -0.00128700 +Si 8.28994000 11.09830000 2.84452000 -0.00201000 -0.00201000 0.00907400 +Si 9.69780000 4.08109000 6.85723000 -0.00158900 -0.00158900 0.00924200 +Si 5.48381000 11.10051000 5.52018000 -0.00151400 -0.00151400 -0.01199800 +Si 8.29325000 2.67654000 10.86991000 -0.00023000 -0.00023000 -0.00379100 +Si 8.29508000 2.67837000 5.52018000 -0.00151400 -0.00151400 -0.01199800 +Si 8.29286000 2.67615000 0.17546000 -0.00040700 -0.00040700 -0.01386700 +Si 6.89014000 1.27343000 12.20174000 -0.00029700 -0.00029700 0.01238500 +Si 6.89237000 1.27566000 6.85723000 -0.00158900 -0.00158900 0.00924200 +Si 6.89053000 1.27382000 1.50736000 -0.00011900 -0.00011900 0.00136700 +Si 5.48197000 11.09868000 10.86991000 -0.00023000 -0.00023000 -0.00379100 +Si 5.48758000 2.67922000 8.19378000 0.00005100 0.00005100 -0.00128700 +Si 9.69596000 4.07925000 1.50736000 -0.00011900 -0.00011900 0.00136700 +Si 6.89029000 4.08194000 4.18327000 0.00008200 0.00008200 0.00362100 +Si 5.48466000 8.29301000 8.19378000 0.00005100 0.00005100 -0.00128700 +Si 5.48451000 5.48451000 0.17546000 -0.00040700 -0.00040700 -0.01386700 +Si 5.48158000 11.09829000 0.17546000 -0.00040700 -0.00040700 -0.01386700 +Si 5.48451000 8.29286000 2.84452000 -0.00201000 -0.00201000 0.00907400 +Si 9.69558000 6.88723000 9.53248000 -0.00197600 -0.00197600 -0.00674200 +Si 9.69572000 6.88737000 4.18327000 0.00008200 0.00008200 0.00362100 +Si 8.29301000 5.48465000 8.19378000 0.00005100 0.00005100 -0.00128700 +Si 8.29286000 5.48451000 2.84452000 -0.00201000 -0.00201000 0.00907400 +Si 9.69265000 9.69265000 12.20174000 -0.00029700 -0.00029700 0.01238500 +Si 9.69488000 9.69488000 6.85723000 -0.00158900 -0.00158900 0.00924200 +Si 9.69304000 9.69304000 1.50737000 -0.00011900 -0.00011900 0.00136700 +Si 8.29033000 8.29033000 10.86991000 -0.00023000 -0.00023000 -0.00379100 +Si 8.29216000 8.29216000 5.52018000 -0.00151400 -0.00151400 -0.01199800 +Si 8.28994000 8.28994000 0.17546000 -0.00040700 -0.00040700 -0.01386700 +Si 6.88722000 6.88722000 12.20174000 -0.00029700 -0.00029700 0.01238500 +Si 6.88945000 6.88945000 6.85723000 -0.00158900 -0.00158900 0.00924200 +Si 6.88761000 6.88760000 1.50736000 -0.00011900 -0.00011900 0.00136700 +Si 5.48489000 5.48489000 10.86991000 -0.00023000 -0.00023000 -0.00379100 +Si 5.48673000 5.48673000 5.52018000 -0.00151400 -0.00151400 -0.01199800 +Si 6.89015000 4.08179000 9.53248000 -0.00197600 -0.00197600 -0.00674200 +Si 1.27344000 9.69850000 9.53248000 -0.00197600 -0.00197600 -0.00674200 +Si 11.09829000 5.48158000 0.17546000 -0.00040700 -0.00040700 -0.01386700 +Si 11.09844000 8.29009000 8.19378000 0.00005100 0.00005100 -0.00128700 +Si 4.08486000 1.27650000 4.18327000 0.00008200 0.00008200 0.00362100 +Si 2.67630000 11.10136000 8.19378000 0.00005100 0.00005100 -0.00128700 +Si 2.67616000 11.10122000 2.84452000 -0.00201000 -0.00201000 0.00907400 +Si 4.08178000 4.08178000 12.20174000 -0.00029700 -0.00029700 0.01238500 +Si 4.08402000 4.08402000 6.85723000 -0.00158900 -0.00158900 0.00924200 +Si 4.08217000 4.08217000 1.50737000 -0.00011900 -0.00011900 0.00136700 +Si 2.67946000 2.67946000 10.86991000 -0.00023000 -0.00023000 -0.00379100 +Si 4.08472000 1.27636000 9.53248000 -0.00197600 -0.00197600 -0.00674200 +Si 2.68130000 2.68130000 5.52018000 -0.00151400 -0.00151400 -0.01199800 +Si 1.27635000 1.27635000 12.20174000 -0.00029700 -0.00029700 0.01238500 +Si 1.27858000 1.27858000 6.85723000 -0.00158900 -0.00158900 0.00924200 +Si 1.27674000 1.27674000 1.50736000 -0.00011900 -0.00011900 0.00136700 +Si 11.09576000 11.09576000 10.86991000 -0.00023000 -0.00023000 -0.00379100 +Si 11.09759000 11.09759000 5.52018000 -0.00151400 -0.00151400 -0.01199800 +Si 11.09537000 11.09537000 0.17546000 -0.00040700 -0.00040700 -0.01386700 +Si 6.88737000 9.69572000 4.18327000 0.00008200 0.00008200 0.00362100 +Si 2.67907000 2.67907000 0.17546000 -0.00040700 -0.00040700 -0.01386700 +Si 11.10122000 2.67616000 2.84452000 -0.00201000 -0.00201000 0.00907400 +Si 11.10136000 2.67630000 8.19378000 0.00005100 0.00005100 -0.00128700 +Si 1.27650000 4.08486000 4.18327000 0.00008200 0.00008200 0.00362100 +Si 11.09830000 8.28994000 2.84452000 -0.00201000 -0.00201000 0.00907400 +Si 4.08179000 6.89015000 9.53248000 -0.00197600 -0.00197600 -0.00674200 +Si 4.08194000 6.89029000 4.18327000 0.00008200 0.00008200 0.00362100 +Si 2.67922000 5.48758000 8.19378000 0.00005100 0.00005100 -0.00128700 +Si 2.67908000 5.48743000 2.84452000 -0.00201000 -0.00201000 0.00907400 +Si 4.07886000 9.69557000 12.20174000 -0.00029700 -0.00029700 0.01238500 +Si 4.08109000 9.69780000 6.85723000 -0.00158900 -0.00158900 0.00924200 +Si 4.07925000 9.69596000 1.50737000 -0.00011900 -0.00011900 0.00136700 +Si 2.67654000 8.29325000 10.86991000 -0.00023000 -0.00023000 -0.00379100 +Si 2.67837000 8.29508000 5.52018000 -0.00151400 -0.00151400 -0.01199800 +Si 2.67615000 8.29286000 0.17546000 -0.00040700 -0.00040700 -0.01386700 +Si 1.27343000 6.89014000 12.20174000 -0.00029700 -0.00029700 0.01238500 +Si 1.27566000 6.89237000 6.85723000 -0.00158900 -0.00158900 0.00924200 +Si 1.27382000 6.89053000 1.50736000 -0.00011900 -0.00011900 0.00136700 +Si 11.09868000 5.48197000 10.86991000 -0.00023000 -0.00023000 -0.00379100 +Si 11.10051000 5.48381000 5.52018000 -0.00151400 -0.00151400 -0.01199800 +Si 1.27636000 4.08472000 9.53248000 -0.00197600 -0.00197600 -0.00674200 +Si 1.27358000 9.69864000 4.18327000 0.00008200 0.00008200 0.00362100 +Si 6.88723000 9.69558000 9.53248000 -0.00197600 -0.00197600 -0.00674200 +160 +Lattice="11.230094308 -0.006121799 -1.4e-07 -0.006121799 11.230094308 -1.4e-07 -6.18e-07 -6.18e-07 28.10419562" Properties=species:S:1:pos:R:3:forces:R:3 magmom=9e-07 stress="-0.00013537209143128198 -0.00010090647803815463 0.0 -0.00010090647803815463 -0.00013537209143128198 0.0 0.0 0.0 -8.721884852509265e-05" free_energy=-790.56860941 energy=-790.56800779 pbc="T T T" +Ge 11.10041000 2.67325000 13.60750000 -0.00056100 -0.00056100 0.00194500 +Ge 5.48180000 5.48180000 22.45658000 0.00098900 0.00098900 -0.01242400 +Ge 5.48213000 5.48213000 16.55163000 0.00019200 0.00019200 0.01743600 +Ge 9.69418000 4.07607000 23.93234000 0.00022900 0.00022900 -0.01930900 +Ge 9.69385000 4.07574000 18.02741000 0.00103000 0.00103000 0.01083300 +Ge 8.29086000 2.67275000 22.45658000 0.00098900 0.00098900 -0.01242400 +Ge 8.29119000 2.67308000 16.55163000 0.00019200 0.00019200 0.01743600 +Ge 9.69436000 6.88530000 26.87614000 -0.00064300 -0.00064300 0.00041300 +Ge 6.88480000 6.88480000 18.02741000 0.00103000 0.00103000 0.01083300 +Ge 9.69103000 6.88197000 20.98141000 0.00178500 0.00178500 -0.00827100 +Ge 8.29082000 5.48176000 25.40097000 0.00179000 0.00179000 -0.00329800 +Ge 8.28803000 5.47898000 19.50239000 0.00178200 0.00178200 0.00968300 +Ge 8.29135000 5.48230000 13.60750000 -0.00056100 -0.00056100 0.00194500 +Ge 6.88836000 4.07931000 26.87614000 -0.00064300 -0.00064300 0.00041300 +Ge 6.88503000 4.07598000 20.98141000 0.00178500 0.00178500 -0.00827100 +Ge 6.88782000 4.07877000 15.08273000 0.00170600 0.00170600 0.00490900 +Ge 5.48482000 2.67577000 25.40097000 0.00179000 0.00179000 -0.00329800 +Ge 9.69382000 6.88476000 15.08274000 0.00170600 0.00170600 0.00490900 +Ge 6.88513000 6.88513000 23.93234000 0.00022900 0.00022900 -0.01930900 +Ge 5.48230000 8.29135000 13.60750000 -0.00056100 -0.00056100 0.00194500 +Ge 5.47898000 8.28803000 19.50239000 0.00178200 0.00178200 0.00968300 +Ge 6.88786000 1.26975000 18.02741000 0.00103000 0.00103000 0.01083300 +Ge 5.47874000 11.09685000 22.45658000 0.00098900 0.00098900 -0.01242400 +Ge 5.47908000 11.09718000 16.55163000 0.00019200 0.00019200 0.01743600 +Ge 9.69112000 9.69112000 23.93234000 0.00022900 0.00022900 -0.01930900 +Ge 9.69079000 9.69079000 18.02741000 0.00103000 0.00103000 0.01083300 +Ge 8.28780000 8.28780000 22.45658000 0.00098900 0.00098900 -0.01242400 +Ge 8.28813000 8.28813000 16.55163000 0.00019200 0.00019200 0.01743600 +Ge 9.69742000 1.27026000 26.87614000 -0.00064300 -0.00064300 0.00041300 +Ge 9.69409000 1.26693000 20.98141000 0.00178500 0.00178500 -0.00827100 +Ge 9.69688000 1.26971000 15.08273000 0.00170600 0.00170600 0.00490900 +Ge 8.28775000 11.09681000 25.40097000 0.00179000 0.00179000 -0.00329800 +Ge 8.28497000 11.09402000 19.50239000 0.00178200 0.00178200 0.00968300 +Ge 8.28829000 11.09735000 13.60750000 -0.00056100 -0.00056100 0.00194500 +Ge 6.88530000 9.69436000 26.87614000 -0.00064300 -0.00064300 0.00041300 +Ge 6.88197000 9.69103000 20.98141000 0.00178500 0.00178500 -0.00827100 +Ge 6.88476000 9.69382000 15.08273000 0.00170600 0.00170600 0.00490900 +Ge 5.48176000 8.29082000 25.40097000 0.00179000 0.00179000 -0.00329800 +Ge 5.48204000 2.67298000 19.50240000 0.00178200 0.00178200 0.00968300 +Ge 5.48536000 2.67631000 13.60750000 -0.00056100 -0.00056100 0.00194500 +Ge 6.88819000 1.27008000 23.93234000 0.00022900 0.00022900 -0.01930900 +Ge 1.27281000 1.27281000 18.02741000 0.00103000 0.00103000 0.01083300 +Ge 11.09718000 5.47907000 16.55163000 0.00019200 0.00019200 0.01743600 +Ge 4.07914000 4.07914000 23.93234000 0.00022900 0.00022900 -0.01930900 +Ge 4.07880000 4.07881000 18.02741000 0.00103000 0.00103000 0.01083300 +Ge 2.67581000 2.67581000 22.45658000 0.00098900 0.00098900 -0.01242400 +Ge 2.67614000 2.67614000 16.55163000 0.00019200 0.00019200 0.01743600 +Ge 4.07931000 6.88836000 26.87614000 -0.00064300 -0.00064300 0.00041300 +Ge 4.07877000 6.88782000 15.08273000 0.00170600 0.00170600 0.00490900 +Ge 11.09685000 5.47874000 22.45658000 0.00098900 0.00098900 -0.01242400 +Ge 2.67577000 5.48482000 25.40097000 0.00179000 0.00179000 -0.00329800 +Ge 2.67631000 5.48536000 13.60750000 -0.00056100 -0.00056100 0.00194500 +Ge 1.27331000 4.08237000 26.87614000 -0.00064300 -0.00064300 0.00041300 +Ge 1.26999000 4.07904000 20.98141000 0.00178500 0.00178500 -0.00827100 +Ge 1.27278000 4.08183000 15.08273000 0.00170600 0.00170600 0.00490900 +Ge 11.09987000 2.67271000 25.40097000 0.00179000 0.00179000 -0.00329800 +Ge 11.09709000 2.66992000 19.50239000 0.00178200 0.00178200 0.00968300 +Ge 1.27314000 1.27314000 23.93234000 0.00022900 0.00022900 -0.01930900 +Ge 2.67298000 5.48204000 19.50239000 0.00178200 0.00178200 0.00968300 +Ge 1.26975000 6.88786000 18.02741000 0.00103000 0.00103000 0.01083300 +Ge 4.07598000 6.88503000 20.98141000 0.00178500 0.00178500 -0.00827100 +Ge 11.09735000 8.28829000 13.60750000 -0.00056100 -0.00056100 0.00194500 +Ge 1.27008000 6.88819000 23.93235000 0.00022900 0.00022900 -0.01930900 +Ge 11.09412000 11.09412000 16.55163000 0.00019200 0.00019200 0.01743600 +Ge 4.07607000 9.69418000 23.93234000 0.00022900 0.00022900 -0.01930900 +Ge 4.07574000 9.69385000 18.02741000 0.00103000 0.00103000 0.01083300 +Ge 2.67275000 8.29086000 22.45658000 0.00098900 0.00098900 -0.01242400 +Ge 2.67308000 8.29119000 16.55163000 0.00019200 0.00019200 0.01743600 +Ge 4.07904000 1.26999000 20.98141000 0.00178500 0.00178500 -0.00827100 +Ge 4.08183000 1.27278000 15.08273000 0.00170600 0.00170600 0.00490900 +Ge 4.08237000 1.27331000 26.87614000 -0.00064300 -0.00064300 0.00041300 +Ge 11.09379000 11.09379000 22.45658000 0.00098900 0.00098900 -0.01242400 +Ge 2.66992000 11.09709000 19.50239000 0.00178200 0.00178200 0.00968300 +Ge 2.67325000 11.10041000 13.60750000 -0.00056100 -0.00056100 0.00194500 +Ge 1.27025000 9.69742000 26.87614000 -0.00064300 -0.00064300 0.00041300 +Ge 1.26693000 9.69409000 20.98141000 0.00178500 0.00178500 -0.00827100 +Ge 1.26972000 9.69688000 15.08273000 0.00170600 0.00170600 0.00490900 +Ge 11.09681000 8.28776000 25.40097000 0.00179000 0.00179000 -0.00329800 +Ge 11.09402000 8.28497000 19.50239000 0.00178200 0.00178200 0.00968300 +Ge 2.67271000 11.09987000 25.40097000 0.00179000 0.00179000 -0.00329800 +Si 9.69758000 4.07947000 12.20593000 -0.00182200 -0.00182200 0.00529200 +Si 5.48842000 2.67937000 2.84332000 -0.00230200 -0.00230200 0.01670100 +Si 9.70047000 1.27331000 9.53621000 -0.00229200 -0.00229200 -0.01475500 +Si 9.70059000 1.27343000 4.18294000 0.00032400 0.00032400 0.00152700 +Si 8.29147000 11.10053000 8.19662000 0.00030900 0.00030900 0.00050900 +Si 8.29135000 11.10041000 2.84332000 -0.00230200 -0.00230200 0.01670100 +Si 9.69968000 4.08158000 6.85980000 -0.00160800 -0.00160800 -0.00704100 +Si 5.48457000 11.10268000 5.52006000 -0.00157300 -0.00157300 0.00471800 +Si 8.29483000 2.67672000 10.87326000 0.00124400 0.00124400 0.00316200 +Si 8.29668000 2.67858000 5.52006000 -0.00157300 -0.00157300 0.00471800 +Si 8.29459000 2.67648000 0.17377000 -0.00187700 -0.00187700 -0.00677600 +Si 6.89159000 1.27348000 12.20593000 -0.00182200 -0.00182200 0.00529200 +Si 6.89369000 1.27558000 6.85980000 -0.00160800 -0.00160800 -0.00704100 +Si 6.89183000 1.27372000 1.50650000 0.00129800 0.00129800 -0.00525300 +Si 5.48271000 11.10082000 10.87326000 0.00124400 0.00124400 0.00316200 +Si 5.48854000 2.67949000 8.19662000 0.00030900 0.00030900 0.00050900 +Si 9.69782000 4.07972000 1.50650000 0.00129800 0.00129800 -0.00525300 +Si 6.89154000 4.08248000 4.18294000 0.00032400 0.00032400 0.00152700 +Si 5.48548000 8.29453000 8.19662000 0.00030900 0.00030900 0.00050900 +Si 5.48553000 5.48553000 0.17377000 -0.00187700 -0.00187700 -0.00677600 +Si 5.48247000 11.10058000 0.17377000 -0.00187700 -0.00187700 -0.00677600 +Si 5.48536000 8.29441000 2.84332000 -0.00230200 -0.00230200 0.01670100 +Si 9.69741000 6.88836000 9.53621000 -0.00229200 -0.00229200 -0.01475500 +Si 9.69753000 6.88848000 4.18294000 0.00032400 0.00032400 0.00152700 +Si 8.29453000 5.48548000 8.19662000 0.00030900 0.00030900 0.00050900 +Si 8.29441000 5.48536000 2.84332000 -0.00230200 -0.00230200 0.01670100 +Si 9.69452000 9.69452000 12.20594000 -0.00182200 -0.00182200 0.00529200 +Si 9.69662000 9.69662000 6.85980000 -0.00160800 -0.00160800 -0.00704100 +Si 9.69476000 9.69476000 1.50650000 0.00129800 0.00129800 -0.00525300 +Si 8.29177000 8.29177000 10.87326000 0.00124400 0.00124400 0.00316200 +Si 8.29362000 8.29362000 5.52006000 -0.00157300 -0.00157300 0.00471800 +Si 8.29153000 8.29153000 0.17377000 -0.00187700 -0.00187700 -0.00677600 +Si 6.88853000 6.88853000 12.20594000 -0.00182200 -0.00182200 0.00529200 +Si 6.89063000 6.89063000 6.85980000 -0.00160800 -0.00160800 -0.00704100 +Si 6.88877000 6.88877000 1.50650000 0.00129800 0.00129800 -0.00525300 +Si 5.48578000 5.48578000 10.87326000 0.00124400 0.00124400 0.00316200 +Si 5.48763000 5.48763000 5.52006000 -0.00157300 -0.00157300 0.00471800 +Si 6.89142000 4.08236000 9.53621000 -0.00229200 -0.00229200 -0.01475500 +Si 1.27331000 9.70047000 9.53621000 -0.00229200 -0.00229200 -0.01475500 +Si 11.10058000 5.48247000 0.17377000 -0.00187700 -0.00187700 -0.00677600 +Si 11.10053000 8.29147000 8.19662000 0.00030900 0.00030900 0.00050900 +Si 4.08554000 1.27649000 4.18294000 0.00032400 0.00032400 0.00152700 +Si 2.67643000 11.10359000 8.19662000 0.00030900 0.00030900 0.00050900 +Si 2.67631000 11.10347000 2.84332000 -0.00230200 -0.00230200 0.01670100 +Si 4.08253000 4.08253000 12.20593000 -0.00182200 -0.00182200 0.00529200 +Si 4.08464000 4.08464000 6.85980000 -0.00160800 -0.00160800 -0.00704100 +Si 4.08278000 4.08278000 1.50650000 0.00129800 0.00129800 -0.00525300 +Si 2.67978000 2.67978000 10.87326000 0.00124400 0.00124400 0.00316200 +Si 4.08542000 1.27637000 9.53621000 -0.00229200 -0.00229200 -0.01475500 +Si 2.68164000 2.68164000 5.52006000 -0.00157300 -0.00157300 0.00471800 +Si 1.27654000 1.27654000 12.20593000 -0.00182200 -0.00182200 0.00529200 +Si 1.27864000 1.27864000 6.85980000 -0.00160800 -0.00160800 -0.00704100 +Si 1.27678000 1.27678000 1.50650000 0.00129800 0.00129800 -0.00525300 +Si 11.09776000 11.09776000 10.87326000 0.00124400 0.00124400 0.00316200 +Si 11.09962000 11.09962000 5.52006000 -0.00157300 -0.00157300 0.00471800 +Si 11.09752000 11.09752000 0.17377000 -0.00187700 -0.00187700 -0.00677600 +Si 6.88848000 9.69753000 4.18294000 0.00032400 0.00032400 0.00152700 +Si 2.67954000 2.67954000 0.17377000 -0.00187700 -0.00187700 -0.00677600 +Si 11.10347000 2.67631000 2.84332000 -0.00230200 -0.00230200 0.01670100 +Si 11.10359000 2.67643000 8.19662000 0.00030900 0.00030900 0.00050900 +Si 1.27649000 4.08554000 4.18294000 0.00032400 0.00032400 0.00152700 +Si 11.10041000 8.29135000 2.84332000 -0.00230200 -0.00230200 0.01670100 +Si 4.08236000 6.89142000 9.53621000 -0.00229200 -0.00229200 -0.01475500 +Si 4.08248000 6.89154000 4.18294000 0.00032400 0.00032400 0.00152700 +Si 2.67949000 5.48854000 8.19662000 0.00030900 0.00030900 0.00050900 +Si 2.67937000 5.48842000 2.84332000 -0.00230200 -0.00230200 0.01670100 +Si 4.07947000 9.69758000 12.20593000 -0.00182200 -0.00182200 0.00529200 +Si 4.08158000 9.69968000 6.85980000 -0.00160800 -0.00160800 -0.00704100 +Si 4.07972000 9.69782000 1.50650000 0.00129800 0.00129800 -0.00525300 +Si 2.67672000 8.29483000 10.87326000 0.00124400 0.00124400 0.00316200 +Si 2.67858000 8.29668000 5.52006000 -0.00157300 -0.00157300 0.00471800 +Si 2.67648000 8.29459000 0.17377000 -0.00187700 -0.00187700 -0.00677600 +Si 1.27348000 6.89159000 12.20593000 -0.00182200 -0.00182200 0.00529200 +Si 1.27558000 6.89369000 6.85980000 -0.00160800 -0.00160800 -0.00704100 +Si 1.27372000 6.89183000 1.50650000 0.00129800 0.00129800 -0.00525300 +Si 11.10082000 5.48271000 10.87326000 0.00124400 0.00124400 0.00316200 +Si 11.10268000 5.48457000 5.52006000 -0.00157300 -0.00157300 0.00471800 +Si 1.27637000 4.08543000 9.53621000 -0.00229200 -0.00229200 -0.01475500 +Si 1.27343000 9.70059000 4.18294000 0.00032400 0.00032400 0.00152700 +Si 6.88836000 9.69741000 9.53621000 -0.00229200 -0.00229200 -0.01475500 +160 +Lattice="11.231750718 -0.006304361 4.3e-08 -0.006304361 11.231750718 4.3e-08 -1.6e-07 -1.6e-07 28.107919111" Properties=species:S:1:pos:R:3:forces:R:3 magmom=8e-07 stress="7.27697548986729e-05 -5.4263680340429046e-05 4.9932073007066075e-08 -5.4263680340429046e-05 7.27697548986729e-05 4.9932073007066075e-08 4.9932073007066075e-08 4.9932073007066075e-08 0.00010498842500648227" free_energy=-790.56895396 energy=-790.56838753 pbc="T T T" +Ge 11.10188000 2.67334000 13.60992000 0.00127000 0.00127000 0.01076200 +Ge 5.48280000 5.48280000 22.45852000 -0.00009800 -0.00009800 -0.00956800 +Ge 5.48301000 5.48301000 16.55512000 0.00117900 0.00117900 0.01628900 +Ge 9.69571000 4.07668000 23.93421000 0.00120200 0.00120200 -0.01802100 +Ge 9.69549000 4.07647000 18.03084000 -0.00007400 -0.00007400 0.00791900 +Ge 8.29231000 2.67328000 22.45852000 -0.00009800 -0.00009800 -0.00956800 +Ge 8.29253000 2.67350000 16.55512000 0.00117900 0.00117900 0.01628900 +Ge 9.69555000 6.88604000 26.87910000 0.00121500 0.00121500 -0.00860500 +Ge 6.88598000 6.88598000 18.03084000 -0.00007400 -0.00007400 0.00791900 +Ge 9.69252000 6.88300000 20.98377000 0.00185800 0.00185800 -0.00681700 +Ge 8.29203000 5.48252000 25.40281000 0.00005600 0.00005600 0.00411000 +Ge 8.28933000 5.47982000 19.50540000 0.00186300 0.00186300 0.00818800 +Ge 8.29237000 5.48285000 13.60992000 0.00127000 0.00127000 0.01076200 +Ge 6.88919000 4.07968000 26.87910000 0.00121500 0.00121500 -0.00860500 +Ge 6.88615000 4.07664000 20.98377000 0.00185800 0.00185800 -0.00681700 +Ge 6.88885000 4.07934000 15.08625000 0.00000400 0.00000400 -0.00239700 +Ge 5.48567000 2.67616000 25.40281000 0.00005600 0.00005600 0.00411000 +Ge 9.69521000 6.88570000 15.08626000 0.00000400 0.00000400 -0.00239700 +Ge 6.88619000 6.88619000 23.93421000 0.00120200 0.00120200 -0.01802100 +Ge 5.48285000 8.29237000 13.60992000 0.00127000 0.00127000 0.01076200 +Ge 5.47982000 8.28933000 19.50540000 0.00186300 0.00186300 0.00818800 +Ge 6.88913000 1.27010000 18.03084000 -0.00007400 -0.00007400 0.00791900 +Ge 5.47965000 11.09867000 22.45852000 -0.00009800 -0.00009800 -0.00956800 +Ge 5.47986000 11.09889000 16.55512000 0.00117900 0.00117900 0.01628900 +Ge 9.69255000 9.69255000 23.93421000 0.00120200 0.00120200 -0.01802100 +Ge 9.69234000 9.69234000 18.03084000 -0.00007400 -0.00007400 0.00791900 +Ge 8.28916000 8.28916000 22.45852000 -0.00009800 -0.00009800 -0.00956800 +Ge 8.28937000 8.28938000 16.55512000 0.00117900 0.00117900 0.01628900 +Ge 9.69870000 1.27016000 26.87910000 0.00121500 0.00121500 -0.00860500 +Ge 9.69567000 1.26713000 20.98377000 0.00185800 0.00185800 -0.00681700 +Ge 9.69837000 1.26982000 15.08625000 0.00000400 0.00000400 -0.00239700 +Ge 8.28888000 11.09839000 25.40281000 0.00005600 0.00005600 0.00411000 +Ge 8.28618000 11.09570000 19.50540000 0.00186300 0.00186300 0.00818800 +Ge 8.28921000 11.09873000 13.60992000 0.00127000 0.00127000 0.01076200 +Ge 6.88604000 9.69555000 26.87910000 0.00121500 0.00121500 -0.00860500 +Ge 6.88300000 9.69252000 20.98377000 0.00185800 0.00185800 -0.00681700 +Ge 6.88570000 9.69521000 15.08625000 0.00000400 0.00000400 -0.00239700 +Ge 5.48252000 8.29203000 25.40281000 0.00005600 0.00005600 0.00411000 +Ge 5.48297000 2.67346000 19.50540000 0.00186300 0.00186300 0.00818800 +Ge 5.48601000 2.67649000 13.60992000 0.00127000 0.00127000 0.01076200 +Ge 6.88934000 1.27032000 23.93421000 0.00120200 0.00120200 -0.01802100 +Ge 1.27326000 1.27326000 18.03084000 -0.00007400 -0.00007400 0.00791900 +Ge 11.09889000 5.47986000 16.55512000 0.00117900 0.00117900 0.01628900 +Ge 4.07983000 4.07983000 23.93421000 0.00120200 0.00120200 -0.01802100 +Ge 4.07962000 4.07962000 18.03084000 -0.00007400 -0.00007400 0.00791900 +Ge 2.67644000 2.67644000 22.45852000 -0.00009800 -0.00009800 -0.00956800 +Ge 2.67665000 2.67665000 16.55512000 0.00117900 0.00117900 0.01628900 +Ge 4.07968000 6.88919000 26.87910000 0.00121500 0.00121500 -0.00860500 +Ge 4.07934000 6.88885000 15.08625000 0.00000400 0.00000400 -0.00239700 +Ge 11.09867000 5.47965000 22.45852000 -0.00009800 -0.00009800 -0.00956800 +Ge 2.67615000 5.48567000 25.40281000 0.00005600 0.00005600 0.00411000 +Ge 2.67649000 5.48601000 13.60992000 0.00127000 0.00127000 0.01076200 +Ge 1.27332000 4.08283000 26.87910000 0.00121500 0.00121500 -0.00860500 +Ge 1.27028000 4.07979000 20.98377000 0.00185800 0.00185800 -0.00681700 +Ge 1.27298000 4.08249000 15.08625000 0.00000400 0.00000400 -0.00239700 +Ge 11.10154000 2.67300000 25.40281000 0.00005600 0.00005600 0.00411000 +Ge 11.09885000 2.67031000 19.50540000 0.00186300 0.00186300 0.00818800 +Ge 1.27347000 1.27347000 23.93421000 0.00120200 0.00120200 -0.01802100 +Ge 2.67346000 5.48297000 19.50540000 0.00186300 0.00186300 0.00818800 +Ge 1.27010000 6.88913000 18.03084000 -0.00007400 -0.00007400 0.00791900 +Ge 4.07664000 6.88615000 20.98377000 0.00185800 0.00185800 -0.00681700 +Ge 11.09873000 8.28922000 13.60992000 0.00127000 0.00127000 0.01076200 +Ge 1.27032000 6.88934000 23.93421000 0.00120200 0.00120200 -0.01802100 +Ge 11.09574000 11.09574000 16.55512000 0.00117900 0.00117900 0.01628900 +Ge 4.07668000 9.69571000 23.93421000 0.00120200 0.00120200 -0.01802100 +Ge 4.07647000 9.69549000 18.03084000 -0.00007400 -0.00007400 0.00791900 +Ge 2.67328000 8.29231000 22.45852000 -0.00009800 -0.00009800 -0.00956800 +Ge 2.67350000 8.29253000 16.55512000 0.00117900 0.00117900 0.01628900 +Ge 4.07979000 1.27028000 20.98377000 0.00185800 0.00185800 -0.00681700 +Ge 4.08249000 1.27297000 15.08625000 0.00000400 0.00000400 -0.00239700 +Ge 4.08283000 1.27332000 26.87910000 0.00121500 0.00121500 -0.00860500 +Ge 11.09552000 11.09552000 22.45852000 -0.00009800 -0.00009800 -0.00956800 +Ge 2.67031000 11.09885000 19.50540000 0.00186300 0.00186300 0.00818800 +Ge 2.67334000 11.10188000 13.60992000 0.00127000 0.00127000 0.01076200 +Ge 1.27016000 9.69870000 26.87910000 0.00121500 0.00121500 -0.00860500 +Ge 1.26713000 9.69567000 20.98377000 0.00185800 0.00185800 -0.00681700 +Ge 1.26982000 9.69837000 15.08625000 0.00000400 0.00000400 -0.00239700 +Ge 11.09839000 8.28888000 25.40281000 0.00005600 0.00005600 0.00411000 +Ge 11.09570000 8.28618000 19.50540000 0.00186300 0.00186300 0.00818800 +Ge 2.67300000 11.10154000 25.40281000 0.00005600 0.00005600 0.00411000 +Si 9.69890000 4.07987000 12.20869000 -0.00281300 -0.00281300 0.00053700 +Si 5.48907000 2.67956000 2.84253000 -0.00249700 -0.00249700 0.02164700 +Si 9.70177000 1.27323000 9.53866000 -0.00250200 -0.00250200 -0.01995800 +Si 9.70187000 1.27333000 4.18273000 0.00048500 0.00048500 0.00015800 +Si 8.29239000 11.10190000 8.19848000 0.00048000 0.00048000 0.00167900 +Si 8.29228000 11.10179000 2.84253000 -0.00249700 -0.00249700 0.02164700 +Si 9.70092000 4.08189000 6.86149000 -0.00161900 -0.00161900 -0.01760900 +Si 5.48507000 11.10410000 5.51999000 -0.00161000 -0.00161000 0.01557500 +Si 8.29587000 2.67684000 10.87546000 0.00220800 0.00220800 0.00758800 +Si 8.29774000 2.67871000 5.51999000 -0.00161000 -0.00161000 0.01557500 +Si 8.29572000 2.67669000 0.17266000 -0.00283200 -0.00283200 -0.00202400 +Si 6.89254000 1.27351000 12.20869000 -0.00281300 -0.00281300 0.00053700 +Si 6.89456000 1.27553000 6.86149000 -0.00161900 -0.00161900 -0.01760900 +Si 6.89269000 1.27366000 1.50594000 0.00222400 0.00222400 -0.00945200 +Si 5.48320000 11.10223000 10.87546000 0.00220800 0.00220800 0.00758800 +Si 5.48918000 2.67966000 8.19848000 0.00048000 0.00048000 0.00167900 +Si 9.69905000 4.08002000 1.50594000 0.00222400 0.00222400 -0.00945200 +Si 6.89235000 4.08284000 4.18273000 0.00048500 0.00048500 0.00015800 +Si 5.48602000 8.29554000 8.19848000 0.00048000 0.00048000 0.00167900 +Si 5.48621000 5.48621000 0.17266000 -0.00283200 -0.00283200 -0.00202400 +Si 5.48305000 11.10208000 0.17266000 -0.00283200 -0.00283200 -0.00202400 +Si 5.48592000 8.29543000 2.84253000 -0.00249700 -0.00249700 0.02164700 +Si 9.69862000 6.88910000 9.53866000 -0.00250200 -0.00250200 -0.01995800 +Si 9.69872000 6.88920000 4.18272000 0.00048500 0.00048500 0.00015800 +Si 8.29554000 5.48602000 8.19848000 0.00048000 0.00048000 0.00167900 +Si 8.29543000 5.48592000 2.84253000 -0.00249700 -0.00249700 0.02164700 +Si 9.69575000 9.69575000 12.20869000 -0.00281300 -0.00281300 0.00053700 +Si 9.69777000 9.69777000 6.86149000 -0.00161900 -0.00161900 -0.01760900 +Si 9.69590000 9.69590000 1.50594000 0.00222400 0.00222400 -0.00945200 +Si 8.29272000 8.29272000 10.87546000 0.00220800 0.00220800 0.00758800 +Si 8.29459000 8.29459000 5.51999000 -0.00161000 -0.00161000 0.01557500 +Si 8.29257000 8.29257000 0.17266000 -0.00283200 -0.00283200 -0.00202400 +Si 6.88939000 6.88939000 12.20869000 -0.00281300 -0.00281300 0.00053700 +Si 6.89141000 6.89141000 6.86149000 -0.00161900 -0.00161900 -0.01760900 +Si 6.88953000 6.88953000 1.50594000 0.00222400 0.00222400 -0.00945200 +Si 5.48635000 5.48635000 10.87546000 0.00220800 0.00220800 0.00758800 +Si 5.48822000 5.48822000 5.51999000 -0.00161000 -0.00161000 0.01557500 +Si 6.89225000 4.08274000 9.53866000 -0.00250200 -0.00250200 -0.01995800 +Si 1.27323000 9.70177000 9.53866000 -0.00250200 -0.00250200 -0.01995800 +Si 11.10208000 5.48305000 0.17266000 -0.00283200 -0.00283200 -0.00202400 +Si 11.10190000 8.29239000 8.19848000 0.00048000 0.00048000 0.00167900 +Si 4.08599000 1.27648000 4.18273000 0.00048500 0.00048500 0.00015800 +Si 2.67651000 11.10505000 8.19848000 0.00048000 0.00048000 0.00167900 +Si 2.67640000 11.10495000 2.84253000 -0.00249700 -0.00249700 0.02164700 +Si 4.08303000 4.08302000 12.20869000 -0.00281300 -0.00281300 0.00053700 +Si 4.08504000 4.08504000 6.86149000 -0.00161900 -0.00161900 -0.01760900 +Si 4.08317000 4.08317000 1.50594000 0.00222400 0.00222400 -0.00945200 +Si 2.67999000 2.67999000 10.87546000 0.00220800 0.00220800 0.00758800 +Si 4.08589000 1.27638000 9.53866000 -0.00250200 -0.00250200 -0.01995800 +Si 2.68186000 2.68186000 5.51999000 -0.00161000 -0.00161000 0.01557500 +Si 1.27666000 1.27666000 12.20869000 -0.00281300 -0.00281300 0.00053700 +Si 1.27868000 1.27868000 6.86149000 -0.00161900 -0.00161900 -0.01760900 +Si 1.27681000 1.27681000 1.50594000 0.00222400 0.00222400 -0.00945200 +Si 11.09908000 11.09908000 10.87546000 0.00220800 0.00220800 0.00758800 +Si 11.10095000 11.10095000 5.51999000 -0.00161000 -0.00161000 0.01557500 +Si 11.09893000 11.09893000 0.17266000 -0.00283200 -0.00283200 -0.00202400 +Si 6.88920000 9.69872000 4.18273000 0.00048500 0.00048500 0.00015800 +Si 2.67985000 2.67984000 0.17266000 -0.00283200 -0.00283200 -0.00202400 +Si 11.10495000 2.67640000 2.84253000 -0.00249700 -0.00249700 0.02164700 +Si 11.10505000 2.67651000 8.19848000 0.00048000 0.00048000 0.00167900 +Si 1.27648000 4.08599000 4.18272000 0.00048500 0.00048500 0.00015800 +Si 11.10179000 8.29228000 2.84253000 -0.00249700 -0.00249700 0.02164700 +Si 4.08274000 6.89225000 9.53866000 -0.00250200 -0.00250200 -0.01995800 +Si 4.08284000 6.89235000 4.18273000 0.00048500 0.00048500 0.00015800 +Si 2.67966000 5.48918000 8.19848000 0.00048000 0.00048000 0.00167900 +Si 2.67956000 5.48907000 2.84253000 -0.00249700 -0.00249700 0.02164700 +Si 4.07987000 9.69890000 12.20869000 -0.00281300 -0.00281300 0.00053700 +Si 4.08189000 9.70092000 6.86149000 -0.00161900 -0.00161900 -0.01760900 +Si 4.08002000 9.69905000 1.50594000 0.00222400 0.00222400 -0.00945200 +Si 2.67684000 8.29587000 10.87546000 0.00220800 0.00220800 0.00758800 +Si 2.67871000 8.29774000 5.51999000 -0.00161000 -0.00161000 0.01557500 +Si 2.67669000 8.29572000 0.17266000 -0.00283200 -0.00283200 -0.00202400 +Si 1.27351000 6.89254000 12.20869000 -0.00281300 -0.00281300 0.00053700 +Si 1.27553000 6.89456000 6.86149000 -0.00161900 -0.00161900 -0.01760900 +Si 1.27366000 6.89269000 1.50594000 0.00222400 0.00222400 -0.00945200 +Si 11.10223000 5.48320000 10.87546000 0.00220800 0.00220800 0.00758800 +Si 11.10410000 5.48507000 5.51999000 -0.00161000 -0.00161000 0.01557500 +Si 1.27638000 4.08589000 9.53866000 -0.00250200 -0.00250200 -0.01995800 +Si 1.27333000 9.70187000 4.18272000 0.00048500 0.00048500 0.00015800 +Si 6.88910000 9.69861000 9.53866000 -0.00250200 -0.00250200 -0.01995800 +160 +Lattice="11.231936888 -0.00582431 -3.78e-07 -0.00582431 11.231936888 -3.78e-07 -1.216e-06 -1.216e-06 28.107265801" Properties=species:S:1:pos:R:3:forces:R:3 magmom=7e-07 stress="8.533391276907592e-05 -9.876564040797668e-05 -1.2483018251766519e-08 -9.876564040797668e-05 8.533391276907592e-05 -1.2483018251766519e-08 -1.2483018251766519e-08 -1.2483018251766519e-08 8.274368648183435e-05" free_energy=-790.56979774 energy=-790.569326 pbc="T T T" +Ge 11.10216000 2.67384000 13.61043000 0.00140400 0.00140400 0.01120100 +Ge 5.48328000 5.48328000 22.45697000 -0.00008500 -0.00008500 -0.00693400 +Ge 5.48348000 5.48348000 16.55620000 0.00106500 0.00106500 0.00989400 +Ge 9.69619000 4.07731000 23.93210000 0.00106500 0.00106500 -0.01043000 +Ge 9.69599000 4.07711000 18.03138000 -0.00009000 -0.00009000 0.00620100 +Ge 8.29272000 2.67384000 22.45697000 -0.00008500 -0.00008500 -0.00693400 +Ge 8.29292000 2.67404000 16.55620000 0.00106500 0.00106500 0.00989400 +Ge 9.69599000 6.88655000 26.87774000 0.00140900 0.00140900 -0.01044000 +Ge 6.88655000 6.88655000 18.03138000 -0.00009000 -0.00009000 0.00620100 +Ge 9.69315000 6.88371000 20.98274000 0.00179400 0.00179400 -0.00445500 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0.00989400 +Ge 9.69327000 9.69327000 23.93210000 0.00106500 0.00106500 -0.01043000 +Ge 9.69308000 9.69307000 18.03138000 -0.00009000 -0.00009000 0.00620100 +Ge 8.28981000 8.28981000 22.45697000 -0.00008500 -0.00008500 -0.00693400 +Ge 8.29001000 8.29001000 16.55620000 0.00106500 0.00106500 0.00989400 +Ge 9.69890000 1.27058000 26.87774000 0.00140900 0.00140900 -0.01044000 +Ge 9.69606000 1.26774000 20.98274000 0.00179400 0.00179400 -0.00445500 +Ge 9.69863000 1.27030000 15.08669000 -0.00028900 -0.00028900 0.00076600 +Ge 8.28954000 11.09898000 25.40149000 -0.00030000 -0.00030000 0.00001400 +Ge 8.28698000 11.09641000 19.50555000 0.00180000 0.00180000 0.00484300 +Ge 8.28981000 11.09925000 13.61043000 0.00140400 0.00140400 0.01120100 +Ge 6.88655000 9.69599000 26.87774000 0.00140900 0.00140900 -0.01044000 +Ge 6.88371000 9.69315000 20.98274000 0.00179400 0.00179400 -0.00445500 +Ge 6.88627000 9.69571000 15.08669000 -0.00028900 -0.00028900 0.00076600 +Ge 5.48301000 8.29245000 25.40149000 -0.00030000 -0.00030000 0.00001400 +Ge 5.48336000 2.67392000 19.50555000 0.00180000 0.00180000 0.00484300 +Ge 5.48620000 2.67676000 13.61043000 0.00140400 0.00140400 0.01120100 +Ge 6.88966000 1.27078000 23.93210000 0.00106500 0.00106500 -0.01043000 +Ge 1.27349000 1.27349000 18.03138000 -0.00009000 -0.00009000 0.00620100 +Ge 11.09945000 5.48057000 16.55620000 0.00106500 0.00106500 0.00989400 +Ge 4.08022000 4.08022000 23.93210000 0.00106500 0.00106500 -0.01043000 +Ge 4.08002000 4.08002000 18.03138000 -0.00009000 -0.00009000 0.00620100 +Ge 2.67675000 2.67675000 22.45697000 -0.00008500 -0.00008500 -0.00693400 +Ge 2.67696000 2.67695000 16.55620000 0.00106500 0.00106500 0.00989400 +Ge 4.08002000 6.88946000 26.87774000 0.00140900 0.00140900 -0.01044000 +Ge 4.07975000 6.88918000 15.08669000 -0.00028900 -0.00028900 0.00076600 +Ge 11.09925000 5.48037000 22.45697000 -0.00008500 -0.00008500 -0.00693400 +Ge 2.67648000 5.48592000 25.40150000 -0.00030000 -0.00030000 0.00001400 +Ge 2.67676000 5.48620000 13.61043000 0.00140400 0.00140400 0.01120100 +Ge 1.27349000 4.08293000 26.87774000 0.00140900 0.00140900 -0.01044000 +Ge 1.27065000 4.08010000 20.98274000 0.00179400 0.00179400 -0.00445500 +Ge 1.27322000 4.08266000 15.08669000 -0.00028900 -0.00028900 0.00076600 +Ge 11.10189000 2.67357000 25.40149000 -0.00030000 -0.00030000 0.00001400 +Ge 11.09933000 2.67101000 19.50555000 0.00180000 0.00180000 0.00484300 +Ge 1.27369000 1.27369000 23.93210000 0.00106500 0.00106500 -0.01043000 +Ge 2.67392000 5.48336000 19.50555000 0.00180000 0.00180000 0.00484300 +Ge 1.27058000 6.88946000 18.03138000 -0.00009000 -0.00009000 0.00620100 +Ge 4.07718000 6.88662000 20.98274000 0.00179400 0.00179400 -0.00445500 +Ge 11.09925000 8.28981000 13.61043000 0.00140400 0.00140400 0.01120100 +Ge 1.27078000 6.88966000 23.93210000 0.00106500 0.00106500 -0.01043000 +Ge 11.09654000 11.09654000 16.55620000 0.00106500 0.00106500 0.00989400 +Ge 4.07730000 9.69618000 23.93210000 0.00106500 0.00106500 -0.01043000 +Ge 4.07711000 9.69599000 18.03138000 -0.00009000 -0.00009000 0.00620100 +Ge 2.67384000 8.29272000 22.45697000 -0.00008500 -0.00008500 -0.00693400 +Ge 2.67404000 8.29292000 16.55620000 0.00106500 0.00106500 0.00989400 +Ge 4.08009000 1.27065000 20.98274000 0.00179400 0.00179400 -0.00445500 +Ge 4.08266000 1.27322000 15.08669000 -0.00028900 -0.00028900 0.00076600 +Ge 4.08293000 1.27349000 26.87774000 0.00140900 0.00140900 -0.01044000 +Ge 11.09634000 11.09634000 22.45697000 -0.00008500 -0.00008500 -0.00693400 +Ge 2.67101000 11.09933000 19.50555000 0.00180000 0.00180000 0.00484300 +Ge 2.67384000 11.10216000 13.61043000 0.00140400 0.00140400 0.01120100 +Ge 1.27058000 9.69890000 26.87774000 0.00140900 0.00140900 -0.01044000 +Ge 1.26774000 9.69606000 20.98274000 0.00179400 0.00179400 -0.00445500 +Ge 1.27030000 9.69863000 15.08669000 -0.00028900 -0.00028900 0.00076600 +Ge 11.09898000 8.28954000 25.40149000 -0.00030000 -0.00030000 0.00001400 +Ge 11.09641000 8.28698000 19.50555000 0.00180000 0.00180000 0.00484300 +Ge 2.67357000 11.10189000 25.40149000 -0.00030000 -0.00030000 0.00001400 +Si 9.69909000 4.08021000 12.20910000 -0.00097600 -0.00097600 0.00092800 +Si 5.48910000 2.67966000 2.84272000 -0.00094500 -0.00094500 0.01050600 +Si 9.70180000 1.27348000 9.53827000 -0.00095600 -0.00095600 -0.01005600 +Si 9.70203000 1.27371000 4.18218000 -0.00081000 -0.00081000 0.00688600 +Si 8.29294000 11.10238000 8.19882000 -0.00081000 -0.00081000 -0.00642900 +Si 8.29271000 11.10215000 2.84272000 -0.00094500 -0.00094500 0.01050600 +Si 9.70111000 4.08223000 6.86102000 -0.00138600 -0.00138600 -0.01083800 +Si 5.48549000 11.10437000 5.52006000 -0.00140000 -0.00140000 0.01019500 +Si 8.29613000 2.67725000 10.87598000 0.00024600 0.00024600 0.00192700 +Si 8.29785000 2.67897000 5.52006000 -0.00140000 -0.00140000 0.01019500 +Si 8.29582000 2.67694000 0.17190000 -0.00096300 -0.00096300 -0.00137000 +Si 6.89256000 1.27368000 12.20910000 -0.00097600 -0.00097600 0.00092800 +Si 6.89458000 1.27570000 6.86102000 -0.00138600 -0.00138600 -0.01083800 +Si 6.89287000 1.27399000 1.50504000 0.00022800 0.00022800 -0.00240900 +Si 5.48378000 11.10266000 10.87598000 0.00024600 0.00024600 0.00192700 +Si 5.48933000 2.67988000 8.19882000 -0.00081000 -0.00081000 -0.00642900 +Si 9.69940000 4.08052000 1.50504000 0.00022800 0.00022800 -0.00240900 +Si 6.89259000 4.08315000 4.18218000 -0.00081000 -0.00081000 0.00688600 +Si 5.48641000 8.29585000 8.19882000 -0.00081000 -0.00081000 -0.00642900 +Si 5.48638000 5.48638000 0.17190000 -0.00096300 -0.00096300 -0.00137000 +Si 5.48347000 11.10235000 0.17190000 -0.00096300 -0.00096300 -0.00137000 +Si 5.48619000 8.29563000 2.84272000 -0.00094500 -0.00094500 0.01050600 +Si 9.69889000 6.88945000 9.53827000 -0.00095600 -0.00095600 -0.01005600 +Si 9.69912000 6.88968000 4.18218000 -0.00081000 -0.00081000 0.00688600 +Si 8.29585000 5.48641000 8.19882000 -0.00081000 -0.00081000 -0.00642900 +Si 8.29563000 5.48619000 2.84272000 -0.00094500 -0.00094500 0.01050600 +Si 9.69617000 9.69617000 12.20910000 -0.00097600 -0.00097600 0.00092800 +Si 9.69820000 9.69820000 6.86102000 -0.00138600 -0.00138600 -0.01083800 +Si 9.69649000 9.69649000 1.50504000 0.00022800 0.00022800 -0.00240900 +Si 8.29322000 8.29322000 10.87598000 0.00024600 0.00024600 0.00192700 +Si 8.29493000 8.29493000 5.52006000 -0.00140000 -0.00140000 0.01019500 +Si 8.29291000 8.29291000 0.17190000 -0.00096300 -0.00096300 -0.00137000 +Si 6.88965000 6.88965000 12.20910000 -0.00097600 -0.00097600 0.00092800 +Si 6.89167000 6.89167000 6.86102000 -0.00138600 -0.00138600 -0.01083800 +Si 6.88996000 6.88996000 1.50504000 0.00022800 0.00022800 -0.00240900 +Si 5.48669000 5.48669000 10.87598000 0.00024600 0.00024600 0.00192700 +Si 5.48840000 5.48841000 5.52006000 -0.00140000 -0.00140000 0.01019500 +Si 6.89236000 4.08292000 9.53827000 -0.00095600 -0.00095600 -0.01005600 +Si 1.27348000 9.70181000 9.53826000 -0.00095600 -0.00095600 -0.01005600 +Si 11.10235000 5.48347000 0.17190000 -0.00096300 -0.00096300 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1.27706000 1.50351000 -0.00319100 -0.00319100 0.00915300 +Si 11.10089000 11.10089000 10.87687000 -0.00311600 -0.00311600 -0.00726100 +Si 11.10234000 11.10234000 5.52019000 -0.00106400 -0.00106400 0.00047900 +Si 11.10030000 11.10030000 0.17061000 0.00225100 0.00225100 -0.00012200 +Si 6.89048000 9.69979000 4.18126000 -0.00304000 -0.00304000 0.01837800 +Si 2.67987000 2.67987000 0.17061000 0.00225100 0.00225100 -0.00012200 +Si 11.10527000 2.67733000 2.84304000 0.00170600 0.00170600 -0.00851600 +Si 11.10571000 2.67776000 8.19940000 -0.00303300 -0.00303300 -0.02030400 +Si 1.27686000 4.08617000 4.18126000 -0.00304000 -0.00304000 0.01837800 +Si 11.10277000 8.29345000 2.84304000 0.00170600 0.00170600 -0.00851600 +Si 4.08324000 6.89256000 9.53760000 0.00168300 0.00168300 0.00681200 +Si 4.08367000 6.89298000 4.18126000 -0.00304000 -0.00304000 0.01837800 +Si 2.68026000 5.48958000 8.19940000 -0.00303300 -0.00303300 -0.02030400 +Si 2.67983000 5.48915000 2.84304000 0.00170600 0.00170600 -0.00851600 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0.00681200 +160 +Lattice="11.230910216 -0.002040365 -8.9e-08 -0.002040365 11.230910216 -8.9e-08 -5e-07 -5e-07 28.10342227" Properties=species:S:1:pos:R:3:forces:R:3 magmom=3e-07 stress="-4.92455070032189e-05 0.00012879354081260104 -1.8724527377649774e-08 0.00012879354081260104 -4.92455070032189e-05 -1.8724527377649774e-08 -1.8724527377649774e-08 -1.8724527377649774e-08 -9.836618382392014e-05" free_energy=-790.57080089 energy=-790.5705086 pbc="T T T" +Ge 11.10210000 2.67739000 13.61153000 0.00083600 0.00083600 0.00995600 +Ge 5.48506000 5.48506000 22.45089000 0.00039800 0.00039800 0.00685400 +Ge 5.48528000 5.48528000 16.55790000 0.00015900 0.00015900 0.00032000 +Ge 9.69712000 4.08065000 23.92472000 0.00013100 0.00013100 0.00126300 +Ge 9.69691000 4.08043000 18.03177000 0.00036000 0.00036000 -0.00567600 +Ge 8.29330000 2.67682000 22.45089000 0.00039800 0.00039800 0.00685400 +Ge 8.29351000 2.67704000 16.55790000 0.00015900 0.00015900 0.00032000 +Ge 9.69747000 6.88923000 26.87130000 0.00089300 0.00089300 -0.01158000 +Ge 6.88867000 6.88867000 18.03177000 0.00036000 0.00036000 -0.00567600 +Ge 9.69518000 6.88694000 20.97840000 0.00146200 0.00146200 -0.00243100 +Ge 8.29363000 5.48539000 25.39561000 0.00006500 0.00006500 -0.00577600 +Ge 8.29157000 5.48333000 19.50445000 0.00146200 0.00146200 0.00097500 +Ge 8.29387000 5.48563000 13.61153000 0.00083600 0.00083600 0.00995600 +Ge 6.89026000 4.08202000 26.87130000 0.00089300 0.00089300 -0.01158000 +Ge 6.88796000 4.07972000 20.97840000 0.00146200 0.00146200 -0.00243100 +Ge 6.89001000 4.08177000 15.08719000 0.00013000 0.00013000 0.00463400 +Ge 5.48641000 2.67817000 25.39561000 0.00006500 0.00006500 -0.00577600 +Ge 9.69723000 6.88899000 15.08719000 0.00013000 0.00013000 0.00463400 +Ge 6.88889000 6.88889000 23.92472000 0.00013100 0.00013100 0.00126300 +Ge 5.48563000 8.29386000 13.61153000 0.00083600 0.00083600 0.00995600 +Ge 5.48333000 8.29157000 19.50445000 0.00146200 0.00146200 0.00097500 +Ge 6.88969000 1.27321000 18.03177000 0.00036000 0.00036000 -0.00567600 +Ge 5.48404000 11.10051000 22.45089000 0.00039800 0.00039800 0.00685400 +Ge 5.48426000 11.10073000 16.55791000 0.00015900 0.00015900 0.00032000 +Ge 9.69610000 9.69610000 23.92472000 0.00013100 0.00013100 0.00126300 +Ge 9.69589000 9.69589000 18.03177000 0.00036000 0.00036000 -0.00567600 +Ge 8.29227000 8.29227000 22.45089000 0.00039800 0.00039800 0.00685400 +Ge 8.29249000 8.29249000 16.55790000 0.00015900 0.00015900 0.00032000 +Ge 9.69849000 1.27378000 26.87130000 0.00089300 0.00089300 -0.01158000 +Ge 9.69620000 1.27148000 20.97840000 0.00146200 0.00146200 -0.00243100 +Ge 9.69825000 1.27354000 15.08719000 0.00013000 0.00013000 0.00463400 +Ge 8.29261000 11.10084000 25.39561000 0.00006500 0.00006500 -0.00577600 +Ge 8.29055000 11.09879000 19.50445000 0.00146200 0.00146200 0.00097500 +Ge 8.29284000 11.10108000 13.61153000 0.00083600 0.00083600 0.00995600 +Ge 6.88924000 9.69747000 26.87130000 0.00089300 0.00089300 -0.01158000 +Ge 6.88694000 9.69518000 20.97840000 0.00146200 0.00146200 -0.00243100 +Ge 6.88899000 9.69723000 15.08719000 0.00013000 0.00013000 0.00463400 +Ge 5.48539000 8.29363000 25.39561000 0.00006500 0.00006500 -0.00577600 +Ge 5.48435000 2.67611000 19.50445000 0.00146200 0.00146200 0.00097500 +Ge 5.48665000 2.67841000 13.61153000 0.00083600 0.00083600 0.00995600 +Ge 6.88991000 1.27343000 23.92472000 0.00013100 0.00013100 0.00126300 +Ge 1.27423000 1.27423000 18.03177000 0.00036000 0.00036000 -0.00567600 +Ge 11.10073000 5.48426000 16.55790000 0.00015900 0.00015900 0.00032000 +Ge 4.08167000 4.08167000 23.92472000 0.00013100 0.00013100 0.00126300 +Ge 4.08145000 4.08145000 18.03177000 0.00036000 0.00036000 -0.00567600 +Ge 2.67784000 2.67784000 22.45089000 0.00039800 0.00039800 0.00685400 +Ge 2.67806000 2.67806000 16.55790000 0.00015900 0.00015900 0.00032000 +Ge 4.08202000 6.89025000 26.87130000 0.00089300 0.00089300 -0.01158000 +Ge 4.08177000 6.89001000 15.08719000 0.00013000 0.00013000 0.00463400 +Ge 11.10051000 5.48404000 22.45089000 0.00039800 0.00039800 0.00685400 +Ge 2.67817000 5.48641000 25.39561000 0.00006500 0.00006500 -0.00577600 +Ge 2.67841000 5.48665000 13.61153000 0.00083600 0.00083600 0.00995600 +Ge 1.27480000 4.08304000 26.87130000 0.00089300 0.00089300 -0.01158000 +Ge 1.27250000 4.08074000 20.97840000 0.00146200 0.00146200 -0.00243100 +Ge 1.27456000 4.08279000 15.08719000 0.00013000 0.00013000 0.00463400 +Ge 11.10186000 2.67715000 25.39561000 0.00006500 0.00006500 -0.00577600 +Ge 11.09981000 2.67509000 19.50445000 0.00146200 0.00146200 0.00097500 +Ge 1.27445000 1.27445000 23.92472000 0.00013100 0.00013100 0.00126300 +Ge 2.67611000 5.48435000 19.50445000 0.00146200 0.00146200 0.00097500 +Ge 1.27321000 6.88969000 18.03177000 0.00036000 0.00036000 -0.00567600 +Ge 4.07972000 6.88796000 20.97840000 0.00146200 0.00146200 -0.00243100 +Ge 11.10108000 8.29285000 13.61153000 0.00083600 0.00083600 0.00995600 +Ge 1.27343000 6.88991000 23.92472000 0.00013100 0.00013100 0.00126300 +Ge 11.09971000 11.09971000 16.55791000 0.00015900 0.00015900 0.00032000 +Ge 4.08065000 9.69712000 23.92472000 0.00013100 0.00013100 0.00126300 +Ge 4.08043000 9.69691000 18.03177000 0.00036000 0.00036000 -0.00567600 +Ge 2.67682000 8.29329000 22.45089000 0.00039800 0.00039800 0.00685400 +Ge 2.67704000 8.29351000 16.55790000 0.00015900 0.00015900 0.00032000 +Ge 4.08074000 1.27251000 20.97840000 0.00146200 0.00146200 -0.00243100 +Ge 4.08280000 1.27456000 15.08719000 0.00013000 0.00013000 0.00463400 +Ge 4.08304000 1.27480000 26.87130000 0.00089300 0.00089300 -0.01158000 +Ge 11.09949000 11.09949000 22.45089000 0.00039800 0.00039800 0.00685400 +Ge 2.67509000 11.09981000 19.50445000 0.00146200 0.00146200 0.00097500 +Ge 2.67739000 11.10210000 13.61153000 0.00083600 0.00083600 0.00995600 +Ge 1.27378000 9.69849000 26.87130000 0.00089300 0.00089300 -0.01158000 +Ge 1.27149000 9.69620000 20.97841000 0.00146200 0.00146200 -0.00243100 +Ge 1.27354000 9.69825000 15.08719000 0.00013000 0.00013000 0.00463400 +Ge 11.10084000 8.29261000 25.39561000 0.00006500 0.00006500 -0.00577600 +Ge 11.09879000 8.29055000 19.50445000 0.00146200 0.00146200 0.00097500 +Ge 2.67715000 11.10186000 25.39561000 0.00006500 0.00006500 -0.00577600 +Si 9.69929000 4.08281000 12.20941000 0.00135600 0.00135600 -0.00125200 +Si 5.48910000 2.68087000 2.84256000 0.00046800 0.00046800 -0.00122900 +Si 9.70095000 1.27624000 9.53687000 0.00045500 0.00045500 -0.00046600 +Si 9.70125000 1.27654000 4.18139000 -0.00177400 -0.00177400 0.00555800 +Si 8.29560000 11.10384000 8.19805000 -0.00177000 -0.00177000 -0.00740800 +Si 8.29530000 11.10354000 2.84256000 0.00046800 0.00046800 -0.00122900 +Si 9.70114000 4.08467000 6.85931000 -0.00104000 -0.00104000 -0.00174400 +Si 5.48828000 11.10475000 5.51989000 -0.00106000 -0.00106000 0.00354900 +Si 8.29614000 2.67967000 10.87624000 -0.00194200 -0.00194200 -0.00176200 +Si 8.29753000 2.68106000 5.51989000 -0.00106000 -0.00106000 0.00354900 +Si 8.29568000 2.67920000 0.16979000 0.00139000 0.00139000 0.00271200 +Si 6.89207000 1.27559000 12.20941000 0.00135600 0.00135600 -0.00125200 +Si 6.89392000 1.27745000 6.85931000 -0.00104000 -0.00104000 -0.00174400 +Si 6.89254000 1.27606000 1.50296000 -0.00197800 -0.00197800 0.00350400 +Si 5.48688000 11.10336000 10.87624000 -0.00194200 -0.00194200 -0.00176200 +Si 5.48940000 2.68117000 8.19805000 -0.00177000 -0.00177000 -0.00740800 +Si 9.69975000 4.08328000 1.50296000 -0.00197800 -0.00197800 0.00350400 +Si 6.89301000 4.08477000 4.18139000 -0.00177400 -0.00177400 0.00555800 +Si 5.48838000 8.29662000 8.19805000 -0.00177000 -0.00177000 -0.00740800 +Si 5.48744000 5.48744000 0.16979000 0.00139000 0.00139000 0.00271200 +Si 5.48642000 11.10289000 0.16979000 0.00139000 0.00139000 0.00271200 +Si 5.48809000 8.29632000 2.84257000 0.00046800 0.00046800 -0.00122900 +Si 9.69993000 6.89170000 9.53687000 0.00045500 0.00045500 -0.00046600 +Si 9.70023000 6.89199000 4.18139000 -0.00177400 -0.00177400 0.00555800 +Si 8.29662000 5.48838000 8.19805000 -0.00177000 -0.00177000 -0.00740800 +Si 8.29632000 5.48808000 2.84257000 0.00046800 0.00046800 -0.00122900 +Si 9.69827000 9.69827000 12.20942000 0.00135600 0.00135600 -0.00125200 +Si 9.70012000 9.70012000 6.85931000 -0.00104000 -0.00104000 -0.00174400 +Si 9.69873000 9.69873000 1.50296000 -0.00197800 -0.00197800 0.00350400 +Si 8.29512000 8.29512000 10.87624000 -0.00194200 -0.00194200 -0.00176200 +Si 8.29651000 8.29651000 5.51989000 -0.00106000 -0.00106000 0.00354900 +Si 8.29466000 8.29466000 0.16979000 0.00139000 0.00139000 0.00271200 +Si 6.89105000 6.89105000 12.20942000 0.00135600 0.00135600 -0.00125200 +Si 6.89290000 6.89290000 6.85931000 -0.00104000 -0.00104000 -0.00174400 +Si 6.89152000 6.89151000 1.50296000 -0.00197800 -0.00197800 0.00350400 +Si 5.48791000 5.48791000 10.87624000 -0.00194200 -0.00194200 -0.00176200 +Si 5.48930000 5.48930000 5.51989000 -0.00106000 -0.00106000 0.00354900 +Si 6.89271000 4.08448000 9.53687000 0.00045500 0.00045500 -0.00046600 +Si 1.27624000 9.70095000 9.53687000 0.00045500 0.00045500 -0.00046600 +Si 11.10289000 5.48642000 0.16979000 0.00139000 0.00139000 0.00271200 +Si 11.10384000 8.29560000 8.19805000 -0.00177000 -0.00177000 -0.00740800 +Si 4.08579000 1.27756000 4.18139000 -0.00177400 -0.00177400 0.00555800 +Si 2.68015000 11.10486000 8.19805000 -0.00177000 -0.00177000 -0.00740800 +Si 2.67985000 11.10456000 2.84256000 0.00046800 0.00046800 -0.00122900 +Si 4.08383000 4.08383000 12.20941000 0.00135600 0.00135600 -0.00125200 +Si 4.08569000 4.08569000 6.85931000 -0.00104000 -0.00104000 -0.00174400 +Si 4.08430000 4.08430000 1.50296000 -0.00197800 -0.00197800 0.00350400 +Si 2.68069000 2.68069000 10.87624000 -0.00194200 -0.00194200 -0.00176200 +Si 4.08550000 1.27726000 9.53687000 0.00045500 0.00045500 -0.00046600 +Si 2.68208000 2.68208000 5.51989000 -0.00106000 -0.00106000 0.00354900 +Si 1.27662000 1.27661000 12.20941000 0.00135600 0.00135600 -0.00125200 +Si 1.27847000 1.27847000 6.85931000 -0.00104000 -0.00104000 -0.00174400 +Si 1.27708000 1.27708000 1.50296000 -0.00197800 -0.00197800 0.00350400 +Si 11.10234000 11.10234000 10.87624000 -0.00194200 -0.00194200 -0.00176200 +Si 11.10373000 11.10373000 5.51989000 -0.00106000 -0.00106000 0.00354900 +Si 11.10187000 11.10187000 0.16979000 0.00139000 0.00139000 0.00271200 +Si 6.89199000 9.70023000 4.18139000 -0.00177400 -0.00177400 0.00555800 +Si 2.68022000 2.68022000 0.16979000 0.00139000 0.00139000 0.00271200 +Si 11.10456000 2.67985000 2.84256000 0.00046800 0.00046800 -0.00122900 +Si 11.10486000 2.68015000 8.19805000 -0.00177000 -0.00177000 -0.00740800 +Si 1.27756000 4.08579000 4.18139000 -0.00177400 -0.00177400 0.00555800 +Si 11.10354000 8.29530000 2.84257000 0.00046800 0.00046800 -0.00122900 +Si 4.08448000 6.89272000 9.53687000 0.00045500 0.00045500 -0.00046600 +Si 4.08477000 6.89301000 4.18139000 -0.00177400 -0.00177400 0.00555800 +Si 2.68117000 5.48940000 8.19805000 -0.00177000 -0.00177000 -0.00740800 +Si 2.68087000 5.48910000 2.84257000 0.00046800 0.00046800 -0.00122900 +Si 4.08281000 9.69929000 12.20941000 0.00135600 0.00135600 -0.00125200 +Si 4.08467000 9.70114000 6.85931000 -0.00104000 -0.00104000 -0.00174400 +Si 4.08328000 9.69975000 1.50296000 -0.00197800 -0.00197800 0.00350400 +Si 2.67967000 8.29614000 10.87624000 -0.00194200 -0.00194200 -0.00176200 +Si 2.68106000 8.29753000 5.51989000 -0.00106000 -0.00106000 0.00354900 +Si 2.67920000 8.29568000 0.16979000 0.00139000 0.00139000 0.00271200 +Si 1.27560000 6.89207000 12.20941000 0.00135600 0.00135600 -0.00125200 +Si 1.27745000 6.89392000 6.85931000 -0.00104000 -0.00104000 -0.00174400 +Si 1.27606000 6.89253000 1.50296000 -0.00197800 -0.00197800 0.00350400 +Si 11.10336000 5.48689000 10.87624000 -0.00194200 -0.00194200 -0.00176200 +Si 11.10475000 5.48828000 5.51989000 -0.00106000 -0.00106000 0.00354900 +Si 1.27726000 4.08550000 9.53687000 0.00045500 0.00045500 -0.00046600 +Si 1.27654000 9.70125000 4.18139000 -0.00177400 -0.00177400 0.00555800 +Si 6.89170000 9.69993000 9.53687000 0.00045500 0.00045500 -0.00046600 +160 +Lattice="11.230919627 -0.002061137 -9.6e-08 -0.002061137 11.230919627 -9.6e-08 -5.18e-07 -5.18e-07 28.103441392" Properties=species:S:1:pos:R:3:forces:R:3 magmom=2e-07 stress="-4.5307114744786574e-05 0.00010845246257134749 -1.8724527377649774e-08 0.00010845246257134749 -4.5307114744786574e-05 -1.8724527377649774e-08 -1.8724527377649774e-08 -1.8724527377649774e-08 -9.421558025520778e-05" free_energy=-790.57080487 energy=-790.57050932 pbc="T T T" +Ge 11.10211000 2.67737000 13.61153000 0.00084800 0.00084800 0.01000700 +Ge 5.48505000 5.48505000 22.45091000 0.00039700 0.00039700 0.00678700 +Ge 5.48527000 5.48527000 16.55791000 0.00017100 0.00017100 0.00036100 +Ge 9.69712000 4.08063000 23.92475000 0.00014400 0.00014400 0.00122200 +Ge 9.69691000 4.08042000 18.03178000 0.00035900 0.00035900 -0.00561400 +Ge 8.29330000 2.67680000 22.45091000 0.00039700 0.00039700 0.00678700 +Ge 8.29351000 2.67702000 16.55791000 0.00017100 0.00017100 0.00036100 +Ge 9.69747000 6.88922000 26.87133000 0.00090500 0.00090500 -0.01163000 +Ge 6.88866000 6.88866000 18.03178000 0.00035900 0.00035900 -0.00561400 +Ge 9.69517000 6.88693000 20.97842000 0.00147300 0.00147300 -0.00245500 +Ge 8.29362000 5.48538000 25.39564000 0.00005600 0.00005600 -0.00576900 +Ge 8.29156000 5.48332000 19.50446000 0.00147300 0.00147300 0.00100000 +Ge 8.29386000 5.48562000 13.61153000 0.00084800 0.00084800 0.01000700 +Ge 6.89025000 4.08201000 26.87133000 0.00090500 0.00090500 -0.01163000 +Ge 6.88796000 4.07971000 20.97842000 0.00147300 0.00147300 -0.00245500 +Ge 6.89001000 4.08177000 15.08719000 0.00012100 0.00012100 0.00463000 +Ge 5.48641000 2.67816000 25.39564000 0.00005600 0.00005600 -0.00576900 +Ge 9.69722000 6.88898000 15.08719000 0.00012100 0.00012100 0.00463000 +Ge 6.88888000 6.88888000 23.92475000 0.00014400 0.00014400 0.00122200 +Ge 5.48562000 8.29386000 13.61153000 0.00084800 0.00084800 0.01000700 +Ge 5.48332000 8.29156000 19.50446000 0.00147300 0.00147300 0.00100000 +Ge 6.88969000 1.27320000 18.03178000 0.00035900 0.00035900 -0.00561400 +Ge 5.48402000 11.10051000 22.45091000 0.00039700 0.00039700 0.00678700 +Ge 5.48424000 11.10073000 16.55791000 0.00017100 0.00017100 0.00036100 +Ge 9.69609000 9.69609000 23.92475000 0.00014400 0.00014400 0.00122200 +Ge 9.69588000 9.69588000 18.03178000 0.00035900 0.00035900 -0.00561400 +Ge 8.29226000 8.29226000 22.45091000 0.00039700 0.00039700 0.00678700 +Ge 8.29248000 8.29249000 16.55791000 0.00017100 0.00017100 0.00036100 +Ge 9.69850000 1.27376000 26.87133000 0.00090500 0.00090500 -0.01163000 +Ge 9.69620000 1.27146000 20.97842000 0.00147300 0.00147300 -0.00245500 +Ge 9.69826000 1.27352000 15.08719000 0.00012100 0.00012100 0.00463000 +Ge 8.29259000 11.10084000 25.39564000 0.00005600 0.00005600 -0.00576900 +Ge 8.29053000 11.09878000 19.50446000 0.00147300 0.00147300 0.00100000 +Ge 8.29283000 11.10108000 13.61153000 0.00084800 0.00084800 0.01000700 +Ge 6.88922000 9.69747000 26.87133000 0.00090500 0.00090500 -0.01163000 +Ge 6.88693000 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11.09970000 11.09970000 16.55791000 0.00017100 0.00017100 0.00036100 +Ge 4.08063000 9.69712000 23.92475000 0.00014400 0.00014400 0.00122200 +Ge 4.08042000 9.69691000 18.03178000 0.00035900 0.00035900 -0.00561400 +Ge 2.67681000 8.29329000 22.45091000 0.00039700 0.00039700 0.00678700 +Ge 2.67703000 8.29352000 16.55791000 0.00017100 0.00017100 0.00036100 +Ge 4.08074000 1.27250000 20.97842000 0.00147300 0.00147300 -0.00245500 +Ge 4.08280000 1.27455000 15.08719000 0.00012100 0.00012100 0.00463000 +Ge 4.08304000 1.27479000 26.87133000 0.00090500 0.00090500 -0.01163000 +Ge 11.09948000 11.09948000 22.45091000 0.00039700 0.00039700 0.00678700 +Ge 2.67507000 11.09981000 19.50446000 0.00147300 0.00147300 0.00100000 +Ge 2.67737000 11.10211000 13.61153000 0.00084800 0.00084800 0.01000700 +Ge 1.27376000 9.69850000 26.87133000 0.00090500 0.00090500 -0.01163000 +Ge 1.27147000 9.69620000 20.97842000 0.00147300 0.00147300 -0.00245500 +Ge 1.27352000 9.69826000 15.08719000 0.00012100 0.00012100 0.00463000 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-0.00050300 +160 +Lattice="11.231141514 -0.002665515 4.88e-07 -0.002665515 11.231141514 4.88e-07 9.44e-07 9.44e-07 28.105855311" Properties=species:S:1:pos:R:3:forces:R:3 magmom=2e-07 stress="-4.799720517804225e-06 3.600726614722052e-05 3.744905475529955e-08 3.600726614722052e-05 -4.799720517804225e-06 3.744905475529955e-08 3.744905475529955e-08 3.744905475529955e-08 -2.2937546037620973e-05" free_energy=-790.5711185 energy=-790.57085055 pbc="T T T" +Ge 11.10225000 2.67690000 13.61371000 0.00032000 0.00032000 0.00083000 +Ge 5.48493000 5.48493000 22.45284000 0.00047900 0.00047900 0.00192800 +Ge 5.48515000 5.48515000 16.55978000 0.00004700 0.00004700 -0.00147800 +Ge 9.69716000 4.08026000 23.92643000 0.00005300 0.00005300 0.00182300 +Ge 9.69695000 4.08004000 18.03338000 0.00048200 0.00048200 -0.00156400 +Ge 8.29339000 2.67648000 22.45284000 0.00047900 0.00047900 0.00192800 +Ge 8.29360000 2.67670000 16.55978000 0.00004700 0.00004700 -0.00147800 +Ge 9.69736000 6.88891000 26.87255000 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-0.05456300 +Si 6.92500000 9.69500000 8.75172000 -0.14290000 -0.14290000 0.02555400 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.844442368" Properties=species:S:1:pos:R:3:forces:R:3 magmom=2e-06 stress="-0.05350765882302906 0.0004782057046977976 2.7025734515074508e-06 0.0004782057046977976 -0.05350765882302906 2.7025734515074508e-06 2.7025734515074508e-06 2.7025734515074508e-06 -0.0819721922633113" free_energy=-776.30032546 energy=-776.30032546 pbc="T T T" +Ge 10.84290000 2.53290000 12.47766000 0.02545700 0.02545700 0.05538600 +Ge 5.28762000 5.28762000 20.66336000 0.07898800 0.07898800 -0.05017200 +Ge 5.29467000 5.29467000 15.20981000 0.02662100 0.02662100 0.02644800 +Ge 9.44967000 3.90967000 22.01913000 0.02648600 0.02648600 -0.01742600 +Ge 9.44261000 3.90261000 16.56753000 0.07876200 0.07876200 0.04556600 +Ge 8.05762000 2.51762000 20.66336000 0.07898800 0.07898800 -0.05017200 +Ge 8.06467000 2.52468000 15.20981000 0.02662100 0.02662100 0.02644800 +Ge 9.45789000 6.68788000 24.75005000 0.02607300 0.02607300 -0.04769200 +Ge 6.67261000 6.67261000 16.56753000 0.07876200 0.07876200 0.04556600 +Ge 9.44424000 6.67424000 19.29662000 0.01575500 0.01575500 -0.00861900 +Ge 8.05497000 5.28497000 23.37558000 0.16178400 0.16178400 0.03538500 +Ge 8.05924000 5.28925000 17.93580000 0.01561200 0.01561200 -0.00695500 +Ge 8.07290000 5.30290000 12.47766000 0.02545700 0.02545700 0.05538600 +Ge 6.68789000 3.91789000 24.75005000 0.02607300 0.02607300 -0.04769200 +Ge 6.67424000 3.90424000 19.29662000 0.01575500 0.01575500 -0.00861900 +Ge 6.66997000 3.89998000 13.85234000 0.16187500 0.16187500 -0.02617100 +Ge 5.28497000 2.51497000 23.37558000 0.16178400 0.16178400 0.03538500 +Ge 9.43997000 6.66998000 13.85235000 0.16187500 0.16187500 -0.02617100 +Ge 6.67967000 6.67967000 22.01913000 0.02648600 0.02648600 -0.01742600 +Ge 5.30290000 8.07290000 12.47766000 0.02545700 0.02545700 0.05538600 +Ge 5.28925000 8.05925000 17.93580000 0.01561200 0.01561200 -0.00695500 +Ge 6.67261000 1.13261000 16.56753000 0.07876200 0.07876200 0.04556600 +Ge 5.28762000 10.82762000 20.66336000 0.07898800 0.07898800 -0.05017200 +Ge 5.29468000 10.83468000 15.20981000 0.02662100 0.02662100 0.02644800 +Ge 9.44967000 9.44967000 22.01913000 0.02648600 0.02648600 -0.01742600 +Ge 9.44261000 9.44261000 16.56753000 0.07876200 0.07876200 0.04556600 +Ge 8.05762000 8.05762000 20.66336000 0.07898800 0.07898800 -0.05017200 +Ge 8.06467000 8.06468000 15.20981000 0.02662100 0.02662100 0.02644800 +Ge 9.45788000 1.14789000 24.75005000 0.02607300 0.02607300 -0.04769200 +Ge 9.44424000 1.13424000 19.29662000 0.01575500 0.01575500 -0.00861900 +Ge 9.43997000 1.12997000 13.85234000 0.16187500 0.16187500 -0.02617100 +Ge 8.05497000 10.82497000 23.37558000 0.16178400 0.16178400 0.03538500 +Ge 8.05925000 10.82925000 17.93580000 0.01561200 0.01561200 -0.00695500 +Ge 8.07290000 10.84290000 12.47766000 0.02545700 0.02545700 0.05538600 +Ge 6.68789000 9.45789000 24.75005000 0.02607300 0.02607300 -0.04769200 +Ge 6.67424000 9.44424000 19.29662000 0.01575500 0.01575500 -0.00861900 +Ge 6.66997000 9.43997000 13.85234000 0.16187500 0.16187500 -0.02617100 +Ge 5.28497000 8.05498000 23.37558000 0.16178400 0.16178400 0.03538500 +Ge 5.28925000 2.51925000 17.93580000 0.01561200 0.01561200 -0.00695500 +Ge 5.30290000 2.53290000 12.47766000 0.02545700 0.02545700 0.05538600 +Ge 6.67967000 1.13967000 22.01913000 0.02648600 0.02648600 -0.01742600 +Ge 1.13261000 1.13261000 16.56753000 0.07876200 0.07876200 0.04556600 +Ge 10.83468000 5.29468000 15.20981000 0.02662100 0.02662100 0.02644800 +Ge 3.90967000 3.90967000 22.01912000 0.02648600 0.02648600 -0.01742600 +Ge 3.90261000 3.90261000 16.56753000 0.07876200 0.07876200 0.04556600 +Ge 2.51762000 2.51762000 20.66336000 0.07898800 0.07898800 -0.05017200 +Ge 2.52468000 2.52467000 15.20981000 0.02662100 0.02662100 0.02644800 +Ge 3.91789000 6.68788000 24.75005000 0.02607300 0.02607300 -0.04769200 +Ge 3.89998000 6.66997000 13.85234000 0.16187500 0.16187500 -0.02617100 +Ge 10.82762000 5.28762000 20.66336000 0.07898800 0.07898800 -0.05017200 +Ge 2.51497000 5.28497000 23.37558000 0.16178400 0.16178400 0.03538500 +Ge 2.53290000 5.30290000 12.47766000 0.02545700 0.02545700 0.05538600 +Ge 1.14789000 3.91789000 24.75005000 0.02607300 0.02607300 -0.04769200 +Ge 1.13424000 3.90424000 19.29662000 0.01575500 0.01575500 -0.00861900 +Ge 1.12997000 3.89997000 13.85234000 0.16187500 0.16187500 -0.02617100 +Ge 10.82498000 2.51497000 23.37558000 0.16178400 0.16178400 0.03538500 +Ge 10.82925000 2.51925000 17.93580000 0.01561200 0.01561200 -0.00695500 +Ge 1.13967000 1.13967000 22.01913000 0.02648600 0.02648600 -0.01742600 +Ge 2.51925000 5.28925000 17.93580000 0.01561200 0.01561200 -0.00695500 +Ge 1.13261000 6.67261000 16.56753000 0.07876200 0.07876200 0.04556600 +Ge 3.90424000 6.67424000 19.29662000 0.01575500 0.01575500 -0.00861900 +Ge 10.84290000 8.07290000 12.47766000 0.02545700 0.02545700 0.05538600 +Ge 1.13967000 6.67967000 22.01913000 0.02648600 0.02648600 -0.01742600 +Ge 10.83468000 10.83468000 15.20981000 0.02662100 0.02662100 0.02644800 +Ge 3.90967000 9.44967000 22.01913000 0.02648600 0.02648600 -0.01742600 +Ge 3.90261000 9.44261000 16.56753000 0.07876200 0.07876200 0.04556600 +Ge 2.51762000 8.05762000 20.66336000 0.07898800 0.07898800 -0.05017200 +Ge 2.52468000 8.06468000 15.20981000 0.02662100 0.02662100 0.02644800 +Ge 3.90424000 1.13424000 19.29662000 0.01575500 0.01575500 -0.00861900 +Ge 3.89998000 1.12997000 13.85234000 0.16187500 0.16187500 -0.02617100 +Ge 3.91788000 1.14789000 24.75005000 0.02607300 0.02607300 -0.04769200 +Ge 10.82762000 10.82762000 20.66336000 0.07898800 0.07898800 -0.05017200 +Ge 2.51925000 10.82925000 17.93580000 0.01561200 0.01561200 -0.00695500 +Ge 2.53290000 10.84290000 12.47766000 0.02545700 0.02545700 0.05538600 +Ge 1.14788000 9.45789000 24.75005000 0.02607300 0.02607300 -0.04769200 +Ge 1.13424000 9.44424000 19.29662000 0.01575500 0.01575500 -0.00861900 +Ge 1.12997000 9.43998000 13.85234000 0.16187500 0.16187500 -0.02617100 +Ge 10.82497000 8.05498000 23.37558000 0.16178400 0.16178400 0.03538500 +Ge 10.82925000 8.05925000 17.93580000 0.01561200 0.01561200 -0.00695500 +Ge 2.51497000 10.82497000 23.37558000 0.16178400 0.16178400 0.03538500 +Si 9.67923000 4.13923000 11.21501000 0.00560000 0.00560000 -0.10215900 +Si 5.53312000 2.76312000 2.63120000 -0.02060200 -0.02060200 -0.01488100 +Si 9.68811000 1.37811000 8.75296000 -0.02075700 -0.02075700 0.00530700 +Si 9.69550000 1.38550000 3.85648000 -0.08926300 -0.08926300 -0.01296000 +Si 8.31050000 0.00050000 7.52639000 -0.08919000 -0.08919000 0.01270100 +Si 8.30312000 11.07312000 2.63120000 -0.02060200 -0.02060200 -0.01488100 +Si 9.69376000 4.15376000 6.30089000 -0.01782100 -0.01782100 0.02626700 +Si 5.53876000 11.07876000 5.08065000 -0.01789400 -0.01789400 -0.01398800 +Si 8.31491000 2.77491000 9.98221000 -0.18619900 -0.18619900 0.01000400 +Si 8.30876000 2.76876000 5.08065000 -0.01789400 -0.01789400 -0.01398800 +Si 8.29423000 2.75423000 0.16889000 0.00452100 0.00452100 0.10143400 +Si 6.90923000 1.36923000 11.21501000 0.00560000 0.00560000 -0.10215900 +Si 6.92376000 1.38376000 6.30089000 -0.01782100 -0.01782100 0.02626700 +Si 6.92991000 1.38991000 1.40221000 -0.18580800 -0.18580800 -0.01747600 +Si 5.54491000 0.00491000 9.98221000 -0.18619900 -0.18619900 0.01000400 +Si 5.54050000 2.77050000 7.52639000 -0.08919000 -0.08919000 0.01270100 +Si 9.69991000 4.15991000 1.40221000 -0.18580800 -0.18580800 -0.01747600 +Si 6.92550000 4.15550000 3.85647000 -0.08926300 -0.08926300 -0.01296000 +Si 5.54050000 8.31050000 7.52639000 -0.08919000 -0.08919000 0.01270100 +Si 5.52423000 5.52423000 0.16889000 0.00452100 0.00452100 0.10143400 +Si 5.52423000 11.06423000 0.16889000 0.00452100 0.00452100 0.10143400 +Si 5.53312000 8.30312000 2.63120000 -0.02060200 -0.02060200 -0.01488100 +Si 9.68811000 6.91811000 8.75296000 -0.02075700 -0.02075700 0.00530700 +Si 9.69550000 6.92550000 3.85647000 -0.08926300 -0.08926300 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-0.02075700 0.00530700 +Si 1.37811000 9.68811000 8.75296000 -0.02075700 -0.02075700 0.00530700 +Si 11.06423000 5.52423000 0.16889000 0.00452100 0.00452100 0.10143400 +Si 0.00050000 8.31050000 7.52639000 -0.08919000 -0.08919000 0.01270100 +Si 4.15550000 1.38550000 3.85647000 -0.08926300 -0.08926300 -0.01296000 +Si 2.77050000 0.00050000 7.52639000 -0.08919000 -0.08919000 0.01270100 +Si 2.76312000 11.07312000 2.63120000 -0.02060200 -0.02060200 -0.01488100 +Si 4.13923000 4.13923000 11.21501000 0.00560000 0.00560000 -0.10215900 +Si 4.15376000 4.15376000 6.30089000 -0.01782100 -0.01782100 0.02626700 +Si 4.15991000 4.15991000 1.40221000 -0.18580800 -0.18580800 -0.01747600 +Si 2.77491000 2.77491000 9.98221000 -0.18619900 -0.18619900 0.01000400 +Si 4.14811000 1.37811000 8.75296000 -0.02075700 -0.02075700 0.00530700 +Si 2.76876000 2.76876000 5.08065000 -0.01789400 -0.01789400 -0.01398800 +Si 1.36923000 1.36923000 11.21501000 0.00560000 0.00560000 -0.10215900 +Si 1.38376000 1.38376000 6.30089000 -0.01782100 -0.01782100 0.02626700 +Si 1.38991000 1.38991000 1.40221000 -0.18580800 -0.18580800 -0.01747600 +Si 0.00491000 0.00491000 9.98221000 -0.18619900 -0.18619900 0.01000400 +Si 11.07876000 11.07876000 5.08065000 -0.01789400 -0.01789400 -0.01398800 +Si 11.06423000 11.06423000 0.16889000 0.00452100 0.00452100 0.10143400 +Si 6.92550000 9.69550000 3.85647000 -0.08926300 -0.08926300 -0.01296000 +Si 2.75423000 2.75423000 0.16889000 0.00452100 0.00452100 0.10143400 +Si 11.07312000 2.76312000 2.63120000 -0.02060200 -0.02060200 -0.01488100 +Si 0.00050000 2.77050000 7.52639000 -0.08919000 -0.08919000 0.01270100 +Si 1.38550000 4.15550000 3.85647000 -0.08926300 -0.08926300 -0.01296000 +Si 11.07312000 8.30312000 2.63120000 -0.02060200 -0.02060200 -0.01488100 +Si 4.14811000 6.91811000 8.75296000 -0.02075700 -0.02075700 0.00530700 +Si 4.15550000 6.92550000 3.85647000 -0.08926300 -0.08926300 -0.01296000 +Si 2.77050000 5.54050000 7.52639000 -0.08919000 -0.08919000 0.01270100 +Si 2.76312000 5.53312000 2.63120000 -0.02060200 -0.02060200 -0.01488100 +Si 4.13923000 9.67923000 11.21501000 0.00560000 0.00560000 -0.10215900 +Si 4.15376000 9.69376000 6.30089000 -0.01782100 -0.01782100 0.02626700 +Si 4.15991000 9.69991000 1.40221000 -0.18580800 -0.18580800 -0.01747600 +Si 2.77491000 8.31491000 9.98221000 -0.18619900 -0.18619900 0.01000400 +Si 2.76876000 8.30876000 5.08065000 -0.01789400 -0.01789400 -0.01398800 +Si 2.75423000 8.29423000 0.16889000 0.00452100 0.00452100 0.10143400 +Si 1.36923000 6.90923000 11.21501000 0.00560000 0.00560000 -0.10215900 +Si 1.38376000 6.92376000 6.30089000 -0.01782100 -0.01782100 0.02626700 +Si 1.38991000 6.92991000 1.40221000 -0.18580800 -0.18580800 -0.01747600 +Si 0.00491000 5.54491000 9.98221000 -0.18619900 -0.18619900 0.01000400 +Si 11.07876000 5.53876000 5.08065000 -0.01789400 -0.01789400 -0.01398800 +Si 1.37811000 4.14811000 8.75296000 -0.02075700 -0.02075700 0.00530700 +Si 1.38550000 9.69550000 3.85647000 -0.08926300 -0.08926300 -0.01296000 +Si 6.91811000 9.68811000 8.75296000 -0.02075700 -0.02075700 0.00530700 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.844442368" Properties=species:S:1:pos:R:3:forces:R:3 magmom=1.1e-06 stress="-0.053455255112408145 0.0004081260402323804 2.2094942305626736e-06 0.0004081260402323804 -0.053455255112408145 2.2094942305626736e-06 2.2094942305626736e-06 2.2094942305626736e-06 -0.08192106182055207" free_energy=-776.30233046 energy=-776.30233046 pbc="T T T" +Ge 10.84155000 2.53156000 12.47859000 0.05011100 0.05011100 0.03203000 +Ge 5.28767000 5.28767000 20.66339000 0.07065000 0.07065000 -0.04619400 +Ge 5.29408000 5.29408000 15.20948000 0.03655400 0.03655400 0.03124800 +Ge 9.44908000 3.90908000 22.01939000 0.03640300 0.03640300 -0.02149000 +Ge 9.44266000 3.90266000 16.56747000 0.07041300 0.07041300 0.04244300 +Ge 8.05767000 2.51767000 20.66339000 0.07065000 0.07065000 -0.04619400 +Ge 8.06408000 2.52408000 15.20948000 0.03655400 0.03655400 0.03124800 +Ge 9.45654000 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9.44623000 13.85159000 0.13804100 0.13804100 -0.00734400 +Ge 10.83123000 8.06123000 23.37691000 0.13853300 0.13853300 0.01329800 +Ge 10.83016000 8.06016000 17.93617000 0.01799500 0.01799500 -0.00884400 +Ge 2.52123000 10.83122000 23.37691000 0.13853300 0.13853300 0.01329800 +Si 9.67588000 4.13588000 11.21191000 -0.03311300 -0.03311300 -0.07521200 +Si 5.53065000 2.76065000 2.63001000 -0.03819700 -0.03819700 -0.00157100 +Si 9.68563000 1.37563000 8.75345000 -0.03792500 -0.03792500 0.00016100 +Si 9.69178000 1.38178000 3.85531000 -0.07089400 -0.07089400 -0.00503000 +Si 8.30679000 11.07679000 7.52748000 -0.07118100 -0.07118100 0.00730200 +Si 8.30065000 11.07065000 2.63001000 -0.03819700 -0.03819700 -0.00157100 +Si 9.69271000 4.15271000 6.30198000 -0.02184300 -0.02184300 0.01421700 +Si 5.53770000 11.07770000 5.08037000 -0.02181600 -0.02181600 -0.01020000 +Si 8.30801000 2.76801000 9.98189000 -0.13795000 -0.13795000 0.00539700 +Si 8.30770000 2.76770000 5.08037000 -0.02181600 -0.02181600 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4.14563000 8.75345000 -0.03792500 -0.03792500 0.00016100 +Si 1.37563000 9.68563000 8.75345000 -0.03792500 -0.03792500 0.00016100 +Si 11.06083000 5.52083000 0.17207000 -0.03269900 -0.03269900 0.07254000 +Si 11.07679000 8.30679000 7.52748000 -0.07118100 -0.07118100 0.00730200 +Si 4.15178000 1.38178000 3.85531000 -0.07089400 -0.07089400 -0.00503000 +Si 2.76679000 11.07679000 7.52748000 -0.07118100 -0.07118100 0.00730200 +Si 2.76065000 11.07065000 2.63001000 -0.03819700 -0.03819700 -0.00157100 +Si 4.13588000 4.13588000 11.21191000 -0.03311300 -0.03311300 -0.07521200 +Si 4.15271000 4.15271000 6.30198000 -0.02184300 -0.02184300 0.01421700 +Si 4.15303000 4.15303000 1.40212000 -0.13881200 -0.13881200 -0.01047100 +Si 2.76801000 2.76801000 9.98189000 -0.13795000 -0.13795000 0.00539700 +Si 4.14563000 1.37563000 8.75345000 -0.03792500 -0.03792500 0.00016100 +Si 2.76770000 2.76770000 5.08037000 -0.02181600 -0.02181600 -0.01020000 +Si 1.36588000 1.36588000 11.21191000 -0.03311300 -0.03311300 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9.69178000 3.85531000 -0.07089400 -0.07089400 -0.00503000 +Si 6.91563000 9.68563000 8.75345000 -0.03792500 -0.03792500 0.00016100 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.844442368" Properties=species:S:1:pos:R:3:forces:R:3 magmom=2e-07 stress="-0.053883410155425485 -5.699746133756591e-05 1.413701817012558e-05 -5.699746133756591e-05 -0.053883410155425485 1.413701817012558e-05 1.413701817012558e-05 1.413701817012558e-05 -0.08206542168512462" free_energy=-776.65066748 energy=-776.65066748 pbc="T T T" +Ge 10.86463000 2.55463000 12.47527000 0.02041100 0.02041100 0.09444700 +Ge 5.30054000 5.30054000 20.65428000 0.06574200 0.06574200 0.01018000 +Ge 5.30700000 5.30700000 15.21880000 0.02660700 0.02660700 -0.07598700 +Ge 9.46196000 3.92196000 22.01267000 0.02849000 0.02849000 0.05470400 +Ge 9.45547000 3.91547000 16.57609000 0.06769400 0.06769400 -0.02196600 +Ge 8.07054000 2.53053000 20.65428000 0.06574200 0.06574200 0.01018000 +Ge 8.07700000 2.53700000 15.21880000 0.02660700 0.02660700 -0.07598700 +Ge 9.47972000 6.70972000 24.75359000 0.01817900 0.01817900 -0.08381600 +Ge 6.68547000 6.68547000 16.57609000 0.06769400 0.06769400 -0.02196600 +Ge 9.44822000 6.67822000 19.28979000 0.02298800 0.02298800 0.05688900 +Ge 8.07910000 5.30910000 23.38062000 0.12928900 0.12928900 -0.04135000 +Ge 8.06320000 5.29320000 17.93810000 0.02316800 0.02316800 -0.03352200 +Ge 8.09463000 5.32463000 12.47527000 0.02041100 0.02041100 0.09444700 +Ge 6.70972000 3.93972000 24.75359000 0.01817900 0.01817900 -0.08381600 +Ge 6.67821000 3.90822000 19.28979000 0.02298800 0.02298800 0.05688900 +Ge 6.69412000 3.92412000 13.84980000 0.12701100 0.12701100 0.03591100 +Ge 5.30910000 2.53910000 23.38062000 0.12928900 0.12928900 -0.04135000 +Ge 9.46412000 6.69412000 13.84980000 0.12701100 0.12701100 0.03591100 +Ge 6.69196000 6.69196000 22.01267000 0.02849000 0.02849000 0.05470400 +Ge 5.32463000 8.09463000 12.47527000 0.02041100 0.02041100 0.09444700 +Ge 5.29320000 8.06320000 17.93810000 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6.69412000 13.84980000 0.12701100 0.12701100 0.03591100 +Ge 10.84054000 5.30054000 20.65428000 0.06574200 0.06574200 0.01018000 +Ge 2.53910000 5.30910000 23.38062000 0.12928900 0.12928900 -0.04135000 +Ge 2.55463000 5.32463000 12.47527000 0.02041100 0.02041100 0.09444700 +Ge 1.16972000 3.93972000 24.75359000 0.01817900 0.01817900 -0.08381600 +Ge 1.13821000 3.90822000 19.28979000 0.02298800 0.02298800 0.05688900 +Ge 1.15412000 3.92412000 13.84980000 0.12701100 0.12701100 0.03591100 +Ge 10.84910000 2.53910000 23.38062000 0.12928900 0.12928900 -0.04135000 +Ge 10.83320000 2.52320000 17.93810000 0.02316800 0.02316800 -0.03352200 +Ge 1.15196000 1.15195000 22.01267000 0.02849000 0.02849000 0.05470400 +Ge 2.52320000 5.29320000 17.93810000 0.02316800 0.02316800 -0.03352200 +Ge 1.14547000 6.68547000 16.57609000 0.06769400 0.06769400 -0.02196600 +Ge 3.90822000 6.67822000 19.28979000 0.02298800 0.02298800 0.05688900 +Ge 10.86463000 8.09463000 12.47527000 0.02041100 0.02041100 0.09444700 +Ge 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11.18877000 -0.12961100 -0.12961100 0.04622300 +Si 1.37223000 1.37223000 6.31175000 -0.05193800 -0.05193800 -0.06780400 +Si 1.32515000 1.32514000 1.40389000 0.05868900 0.05868900 0.01373900 +Si 11.01995000 11.01996000 9.97615000 0.06919800 0.06919800 0.00188500 +Si 11.06720000 11.06720000 5.07908000 -0.05230000 -0.05230000 -0.01398800 +Si 11.01730000 11.01730000 0.19632000 -0.11900800 -0.11900800 -0.07559000 +Si 6.88869000 9.65869000 3.84263000 0.01431500 0.01431500 0.10420200 +Si 2.70730000 2.70730000 0.19632000 -0.11900800 -0.11900800 -0.07559000 +Si 11.04283000 2.73283000 2.61729000 -0.09483400 -0.09483400 0.13981800 +Si 11.04374000 2.73374000 7.53920000 0.01061600 0.01061600 -0.07454800 +Si 1.34869000 4.11869000 3.84262000 0.01431500 0.01431500 0.10420200 +Si 11.04283000 8.27283000 2.61729000 -0.09483400 -0.09483400 0.13981800 +Si 4.11771000 6.88771000 8.75894000 -0.09219500 -0.09219500 -0.05514000 +Si 4.11869000 6.88869000 3.84263000 0.01431500 0.01431500 0.10420200 +Si 2.73374000 5.50374000 7.53920000 0.01061600 0.01061600 -0.07454800 +Si 2.73283000 5.50283000 2.61729000 -0.09483400 -0.09483400 0.13981800 +Si 4.09278000 9.63278000 11.18877000 -0.12961100 -0.12961100 0.04622300 +Si 4.14223000 9.68223000 6.31175000 -0.05193800 -0.05193800 -0.06780400 +Si 4.09515000 9.63514000 1.40389000 0.05868900 0.05868900 0.01373900 +Si 2.70995000 8.24996000 9.97615000 0.06919800 0.06919800 0.00188500 +Si 2.75720000 8.29720000 5.07908000 -0.05230000 -0.05230000 -0.01398800 +Si 2.70730000 8.24730000 0.19632000 -0.11900800 -0.11900800 -0.07559000 +Si 1.32278000 6.86278000 11.18877000 -0.12961100 -0.12961100 0.04622300 +Si 1.37223000 6.91223000 6.31175000 -0.05193800 -0.05193800 -0.06780400 +Si 1.32515000 6.86514000 1.40389000 0.05868900 0.05868900 0.01373900 +Si 11.01995000 5.47995000 9.97615000 0.06919800 0.06919800 0.00188500 +Si 11.06720000 5.52720000 5.07908000 -0.05230000 -0.05230000 -0.01398800 +Si 1.34771000 4.11771000 8.75894000 -0.09219500 -0.09219500 -0.05514000 +Si 1.34869000 9.65869000 3.84262000 0.01431500 0.01431500 0.10420200 +Si 6.88771000 9.65771000 8.75894000 -0.09219500 -0.09219500 -0.05514000 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.844442368" Properties=species:S:1:pos:R:3:forces:R:3 magmom=1e-07 stress="-0.05446094323635258 -0.000587569427601524 1.1696588101905226e-05 -0.000587569427601524 -0.05446094323635258 1.1696588101905226e-05 1.1696588101905226e-05 1.1696588101905226e-05 -0.0822108738137942" free_energy=-777.018343 energy=-777.01834125 pbc="T T T" +Ge 10.90458000 2.59458000 12.47410000 0.01466600 0.01466600 0.12720800 +Ge 5.32487000 5.32487000 20.64109000 0.04197300 0.04197300 0.12670400 +Ge 5.33011000 5.33011000 15.22811000 0.03043000 0.03043000 -0.14819000 +Ge 9.48515000 3.94515000 22.00590000 0.03125900 0.03125900 0.09698400 +Ge 9.47989000 3.93989000 16.58767000 0.04325400 0.04325400 -0.13667100 +Ge 8.09487000 2.55487000 20.64109000 0.04197300 0.04197300 0.12670400 +Ge 8.10011000 2.56011000 15.22811000 0.03043000 0.03043000 -0.14819000 +Ge 9.51967000 6.74966000 24.75726000 0.01280100 0.01280100 -0.12972900 +Ge 6.70989000 6.70989000 16.58767000 0.04325400 0.04325400 -0.13667100 +Ge 9.45635000 6.68635000 19.28212000 0.03522800 0.03522800 0.10966100 +Ge 8.12424000 5.35424000 23.38464000 0.05540100 0.05540100 -0.09221000 +Ge 8.07130000 5.30130000 17.94011000 0.03564800 0.03564800 -0.04542500 +Ge 8.13458000 5.36458000 12.47410000 0.01466600 0.01466600 0.12720800 +Ge 6.74967000 3.97966000 24.75726000 0.01280100 0.01280100 -0.12972900 +Ge 6.68635000 3.91635000 19.28212000 0.03522800 0.03522800 0.10966100 +Ge 6.73914000 3.96914000 13.84944000 0.05442300 0.05442300 0.06182100 +Ge 5.35424000 2.58424000 23.38464000 0.05540100 0.05540100 -0.09221000 +Ge 9.50914000 6.73914000 13.84945000 0.05442300 0.05442300 0.06182100 +Ge 6.71515000 6.71515000 22.00590000 0.03125900 0.03125900 0.09698400 +Ge 5.36458000 8.13458000 12.47410000 0.01466600 0.01466600 0.12720800 +Ge 5.30130000 8.07130000 17.94011000 0.03564800 0.03564800 -0.04542500 +Ge 6.70989000 1.16989000 16.58767000 0.04325400 0.04325400 -0.13667100 +Ge 5.32487000 10.86487000 20.64109000 0.04197300 0.04197300 0.12670400 +Ge 5.33011000 10.87011000 15.22811000 0.03043000 0.03043000 -0.14819000 +Ge 9.48515000 9.48515000 22.00590000 0.03125900 0.03125900 0.09698400 +Ge 9.47989000 9.47989000 16.58767000 0.04325400 0.04325400 -0.13667100 +Ge 8.09487000 8.09487000 20.64109000 0.04197300 0.04197300 0.12670400 +Ge 8.10011000 8.10011000 15.22811000 0.03043000 0.03043000 -0.14819000 +Ge 9.51966000 1.20967000 24.75726000 0.01280100 0.01280100 -0.12972900 +Ge 9.45635000 1.14635000 19.28212000 0.03522800 0.03522800 0.10966100 +Ge 9.50914000 1.19914000 13.84944000 0.05442300 0.05442300 0.06182100 +Ge 8.12424000 10.89424000 23.38464000 0.05540100 0.05540100 -0.09221000 +Ge 8.07130000 10.84130000 17.94011000 0.03564800 0.03564800 -0.04542500 +Ge 8.13458000 10.90458000 12.47410000 0.01466600 0.01466600 0.12720800 +Ge 6.74966000 9.51967000 24.75726000 0.01280100 0.01280100 -0.12972900 +Ge 6.68635000 9.45635000 19.28212000 0.03522800 0.03522800 0.10966100 +Ge 6.73914000 9.50914000 13.84944000 0.05442300 0.05442300 0.06182100 +Ge 5.35424000 8.12424000 23.38464000 0.05540100 0.05540100 -0.09221000 +Ge 5.30130000 2.53130000 17.94011000 0.03564800 0.03564800 -0.04542500 +Ge 5.36458000 2.59458000 12.47410000 0.01466600 0.01466600 0.12720800 +Ge 6.71515000 1.17515000 22.00590000 0.03125900 0.03125900 0.09698400 +Ge 1.16989000 1.16989000 16.58767000 0.04325400 0.04325400 -0.13667100 +Ge 10.87011000 5.33011000 15.22811000 0.03043000 0.03043000 -0.14819000 +Ge 3.94515000 3.94515000 22.00590000 0.03125900 0.03125900 0.09698400 +Ge 3.93989000 3.93989000 16.58767000 0.04325400 0.04325400 -0.13667100 +Ge 2.55487000 2.55487000 20.64109000 0.04197300 0.04197300 0.12670400 +Ge 2.56011000 2.56010000 15.22811000 0.03043000 0.03043000 -0.14819000 +Ge 3.97966000 6.74966000 24.75726000 0.01280100 0.01280100 -0.12972900 +Ge 3.96914000 6.73914000 13.84944000 0.05442300 0.05442300 0.06182100 +Ge 10.86487000 5.32487000 20.64109000 0.04197300 0.04197300 0.12670400 +Ge 2.58424000 5.35424000 23.38464000 0.05540100 0.05540100 -0.09221000 +Ge 2.59458000 5.36458000 12.47410000 0.01466600 0.01466600 0.12720800 +Ge 1.20966000 3.97966000 24.75726000 0.01280100 0.01280100 -0.12972900 +Ge 1.14635000 3.91635000 19.28212000 0.03522800 0.03522800 0.10966100 +Ge 1.19914000 3.96914000 13.84944000 0.05442300 0.05442300 0.06182100 +Ge 10.89424000 2.58424000 23.38464000 0.05540100 0.05540100 -0.09221000 +Ge 10.84130000 2.53130000 17.94011000 0.03564800 0.03564800 -0.04542500 +Ge 1.17515000 1.17515000 22.00590000 0.03125900 0.03125900 0.09698400 +Ge 2.53130000 5.30130000 17.94011000 0.03564800 0.03564800 -0.04542500 +Ge 1.16989000 6.70989000 16.58767000 0.04325400 0.04325400 -0.13667100 +Ge 3.91635000 6.68635000 19.28212000 0.03522800 0.03522800 0.10966100 +Ge 10.90458000 8.13458000 12.47410000 0.01466600 0.01466600 0.12720800 +Ge 1.17515000 6.71515000 22.00590000 0.03125900 0.03125900 0.09698400 +Ge 10.87011000 10.87011000 15.22811000 0.03043000 0.03043000 -0.14819000 +Ge 3.94515000 9.48515000 22.00590000 0.03125900 0.03125900 0.09698400 +Ge 3.93989000 9.47989000 16.58767000 0.04325400 0.04325400 -0.13667100 +Ge 2.55487000 8.09487000 20.64109000 0.04197300 0.04197300 0.12670400 +Ge 2.56011000 8.10011000 15.22811000 0.03043000 0.03043000 -0.14819000 +Ge 3.91635000 1.14635000 19.28212000 0.03522800 0.03522800 0.10966100 +Ge 3.96914000 1.19914000 13.84944000 0.05442300 0.05442300 0.06182100 +Ge 3.97966000 1.20966000 24.75726000 0.01280100 0.01280100 -0.12972900 +Ge 10.86487000 10.86487000 20.64109000 0.04197300 0.04197300 0.12670400 +Ge 2.53130000 10.84130000 17.94011000 0.03564800 0.03564800 -0.04542500 +Ge 2.59458000 10.90458000 12.47410000 0.01466600 0.01466600 0.12720800 +Ge 1.20966000 9.51966000 24.75726000 0.01280100 0.01280100 -0.12972900 +Ge 1.14635000 9.45635000 19.28213000 0.03522800 0.03522800 0.10966100 +Ge 1.19914000 9.50914000 13.84944000 0.05442300 0.05442300 0.06182100 +Ge 10.89424000 8.12424000 23.38464000 0.05540100 0.05540100 -0.09221000 +Ge 10.84130000 8.07130000 17.94011000 0.03564800 0.03564800 -0.04542500 +Ge 2.58424000 10.89424000 23.38464000 0.05540100 0.05540100 -0.09221000 +Si 9.62398000 4.08398000 11.18752000 -0.05973100 -0.05973100 0.07776600 +Si 5.49681000 2.72681000 2.62002000 -0.05257200 -0.05257200 0.11459800 +Si 9.65176000 1.34176000 8.75792000 -0.05155300 -0.05155300 -0.05293100 +Si 9.65534000 1.34534000 3.84430000 -0.02108900 -0.02108900 0.09301100 +Si 8.27028000 11.04028000 7.53831000 -0.02241000 -0.02241000 -0.07501500 +Si 8.26681000 11.03682000 2.62002000 -0.05257200 -0.05257200 0.11459800 +Si 9.67948000 4.13948000 6.31083000 -0.05203100 -0.05203100 -0.06363100 +Si 5.52444000 11.06444000 5.07851000 -0.05172200 -0.05172200 0.00211200 +Si 8.24539000 2.70539000 9.97555000 0.00738800 0.00738800 -0.00031700 +Si 8.29444000 2.75444000 5.07851000 -0.05172200 -0.05172200 0.00211200 +Si 8.23876000 2.69876000 0.19683000 -0.05590700 -0.05590700 -0.08937200 +Si 6.85398000 1.31398000 11.18752000 -0.05973100 -0.05973100 0.07776600 +Si 6.90948000 1.36948000 6.31083000 -0.05203100 -0.05203100 -0.06363100 +Si 6.86029000 1.32029000 1.40450000 0.00454200 0.00454200 0.02362800 +Si 5.47539000 11.01539000 9.97555000 0.00738800 0.00738800 -0.00031700 +Si 5.50028000 2.73028000 7.53831000 -0.02241000 -0.02241000 -0.07501500 +Si 9.63029000 4.09029000 1.40450000 0.00454200 0.00454200 0.02362800 +Si 6.88534000 4.11534000 3.84430000 -0.02108900 -0.02108900 0.09301100 +Si 5.50028000 8.27028000 7.53831000 -0.02241000 -0.02241000 -0.07501500 +Si 5.46876000 5.46876000 0.19683000 -0.05590700 -0.05590700 -0.08937200 +Si 5.46876000 11.00876000 0.19683000 -0.05590700 -0.05590700 -0.08937200 +Si 5.49682000 8.26681000 2.62002000 -0.05257200 -0.05257200 0.11459800 +Si 9.65176000 6.88176000 8.75792000 -0.05155300 -0.05155300 -0.05293100 +Si 9.65534000 6.88534000 3.84430000 -0.02108900 -0.02108900 0.09301100 +Si 8.27028000 5.50028000 7.53831000 -0.02241000 -0.02241000 -0.07501500 +Si 8.26681000 5.49681000 2.62002000 -0.05257200 -0.05257200 0.11459800 +Si 9.62398000 9.62398000 11.18752000 -0.05973100 -0.05973100 0.07776600 +Si 9.67948000 9.67948000 6.31083000 -0.05203100 -0.05203100 -0.06363100 +Si 9.63029000 9.63029000 1.40450000 0.00454200 0.00454200 0.02362800 +Si 8.24539000 8.24539000 9.97555000 0.00738800 0.00738800 -0.00031700 +Si 8.29444000 8.29444000 5.07851000 -0.05172200 -0.05172200 0.00211200 +Si 8.23876000 8.23876000 0.19683000 -0.05590700 -0.05590700 -0.08937200 +Si 6.85398000 6.85398000 11.18752000 -0.05973100 -0.05973100 0.07776600 +Si 6.90948000 6.90948000 6.31083000 -0.05203100 -0.05203100 -0.06363100 +Si 6.86029000 6.86029000 1.40450000 0.00454200 0.00454200 0.02362800 +Si 5.47539000 5.47539000 9.97555000 0.00738800 0.00738800 -0.00031700 +Si 5.52444000 5.52444000 5.07851000 -0.05172200 -0.05172200 0.00211200 +Si 6.88176000 4.11176000 8.75792000 -0.05155300 -0.05155300 -0.05293100 +Si 1.34176000 9.65176000 8.75791000 -0.05155300 -0.05155300 -0.05293100 +Si 11.00876000 5.46876000 0.19683000 -0.05590700 -0.05590700 -0.08937200 +Si 11.04028000 8.27028000 7.53831000 -0.02241000 -0.02241000 -0.07501500 +Si 4.11534000 1.34534000 3.84430000 -0.02108900 -0.02108900 0.09301100 +Si 2.73028000 11.04028000 7.53831000 -0.02241000 -0.02241000 -0.07501500 +Si 2.72682000 11.03681000 2.62002000 -0.05257200 -0.05257200 0.11459800 +Si 4.08398000 4.08398000 11.18752000 -0.05973100 -0.05973100 0.07776600 +Si 4.13948000 4.13948000 6.31083000 -0.05203100 -0.05203100 -0.06363100 +Si 4.09029000 4.09029000 1.40450000 0.00454200 0.00454200 0.02362800 +Si 2.70539000 2.70539000 9.97555000 0.00738800 0.00738800 -0.00031700 +Si 4.11176000 1.34176000 8.75792000 -0.05155300 -0.05155300 -0.05293100 +Si 2.75444000 2.75444000 5.07851000 -0.05172200 -0.05172200 0.00211200 +Si 1.31398000 1.31398000 11.18752000 -0.05973100 -0.05973100 0.07776600 +Si 1.36948000 1.36948000 6.31083000 -0.05203100 -0.05203100 -0.06363100 +Si 1.32029000 1.32029000 1.40450000 0.00454200 0.00454200 0.02362800 +Si 11.01539000 11.01539000 9.97555000 0.00738800 0.00738800 -0.00031700 +Si 11.06444000 11.06444000 5.07851000 -0.05172200 -0.05172200 0.00211200 +Si 11.00876000 11.00876000 0.19683000 -0.05590700 -0.05590700 -0.08937200 +Si 6.88534000 9.65534000 3.84430000 -0.02108900 -0.02108900 0.09301100 +Si 2.69876000 2.69876000 0.19683000 -0.05590700 -0.05590700 -0.08937200 +Si 11.03682000 2.72681000 2.62002000 -0.05257200 -0.05257200 0.11459800 +Si 11.04028000 2.73028000 7.53831000 -0.02241000 -0.02241000 -0.07501500 +Si 1.34534000 4.11534000 3.84430000 -0.02108900 -0.02108900 0.09301100 +Si 11.03682000 8.26681000 2.62002000 -0.05257200 -0.05257200 0.11459800 +Si 4.11176000 6.88176000 8.75792000 -0.05155300 -0.05155300 -0.05293100 +Si 4.11534000 6.88534000 3.84430000 -0.02108900 -0.02108900 0.09301100 +Si 2.73028000 5.50028000 7.53831000 -0.02241000 -0.02241000 -0.07501500 +Si 2.72682000 5.49681000 2.62002000 -0.05257200 -0.05257200 0.11459800 +Si 4.08398000 9.62398000 11.18752000 -0.05973100 -0.05973100 0.07776600 +Si 4.13948000 9.67948000 6.31083000 -0.05203100 -0.05203100 -0.06363100 +Si 4.09029000 9.63029000 1.40450000 0.00454200 0.00454200 0.02362800 +Si 2.70539000 8.24539000 9.97555000 0.00738800 0.00738800 -0.00031700 +Si 2.75444000 8.29444000 5.07851000 -0.05172200 -0.05172200 0.00211200 +Si 2.69876000 8.23876000 0.19683000 -0.05590700 -0.05590700 -0.08937200 +Si 1.31398000 6.85398000 11.18752000 -0.05973100 -0.05973100 0.07776600 +Si 1.36948000 6.90948000 6.31083000 -0.05203100 -0.05203100 -0.06363100 +Si 1.32029000 6.86029000 1.40450000 0.00454200 0.00454200 0.02362800 +Si 11.01539000 5.47539000 9.97555000 0.00738800 0.00738800 -0.00031700 +Si 11.06444000 5.52444000 5.07851000 -0.05172200 -0.05172200 0.00211200 +Si 1.34176000 4.11176000 8.75791000 -0.05155300 -0.05155300 -0.05293100 +Si 1.34534000 9.65534000 3.84430000 -0.02108900 -0.02108900 0.09301100 +Si 6.88176000 9.65176000 8.75792000 -0.05155300 -0.05155300 -0.05293100 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.844442368" Properties=species:S:1:pos:R:3:forces:R:3 magmom=-1.9e-06 stress="-0.054605209478288244 0.0003649098310447647 -2.49410704670295e-05 0.0003649098310447647 -0.054605209478288244 -2.49410704670295e-05 -2.49410704670295e-05 -2.49410704670295e-05 -0.08244759553041157" free_energy=-777.14135149 energy=-777.14013119 pbc="T T T" +Ge 10.91804000 2.60804000 12.48368000 0.10526400 0.10526400 0.00413800 +Ge 5.33756000 5.33756000 20.64231000 0.00253200 0.00253200 0.13993800 +Ge 5.33950000 5.33950000 15.21636000 0.06598500 0.06598500 0.01142700 +Ge 9.49491000 3.95491000 22.01421000 0.05686100 0.05686100 -0.01951400 +Ge 9.49299000 3.95299000 16.58429000 -0.00778000 -0.00778000 -0.11359300 +Ge 8.10756000 2.56756000 20.64231000 0.00253200 0.00253200 0.13993800 +Ge 8.10950000 2.56950000 15.21636000 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1.15505000 9.46505000 19.29464000 0.04560800 0.04560800 0.00185400 +Ge 1.23054000 9.54054000 13.85967000 -0.04694000 -0.04694000 -0.06314600 +Ge 10.92592000 8.15592000 23.37258000 -0.05436500 -0.05436500 0.02990100 +Ge 10.85004000 8.08004000 17.93284000 0.04623200 0.04623200 -0.00861300 +Ge 2.61592000 10.92592000 23.37258000 -0.05436500 -0.05436500 0.02990100 +Si 9.59579000 4.05579000 11.18932000 0.07397700 0.07397700 0.14276700 +Si 5.47679000 2.70679000 2.63109000 0.03003700 0.03003700 0.01509600 +Si 9.63186000 1.32186000 8.75314000 0.02674300 0.02674300 -0.03122400 +Si 9.63978000 1.32978000 3.85296000 -0.07692500 -0.07692500 0.05244800 +Si 8.25451000 11.02451000 7.53212000 -0.07220700 -0.07220700 -0.07203500 +Si 8.24679000 11.01679000 2.63109000 0.03003700 0.03003700 0.01509600 +Si 9.66790000 4.12791000 6.30623000 -0.05326800 -0.05326800 -0.02243500 +Si 5.51287000 11.05287000 5.07741000 -0.05224100 -0.05224100 0.03406500 +Si 8.22387000 2.68387000 9.97231000 -0.10250100 -0.10250100 0.00727400 +Si 8.28287000 2.74287000 5.07740000 -0.05224100 -0.05224100 0.03406500 +Si 8.21106000 2.67106000 0.19342000 0.06330600 0.06330600 -0.10765800 +Si 6.82579000 1.28579000 11.18932000 0.07397700 0.07397700 0.14276700 +Si 6.89791000 1.35791000 6.30623000 -0.05326800 -0.05326800 -0.02243500 +Si 6.83824000 1.29824000 1.40910000 -0.09026000 -0.09026000 0.02978700 +Si 5.45387000 10.99387000 9.97231000 -0.10250100 -0.10250100 0.00727400 +Si 5.48451000 2.71451000 7.53212000 -0.07220700 -0.07220700 -0.07203500 +Si 9.60824000 4.06824000 1.40910000 -0.09026000 -0.09026000 0.02978700 +Si 6.86978000 4.09978000 3.85296000 -0.07692500 -0.07692500 0.05244800 +Si 5.48451000 8.25450000 7.53211000 -0.07220700 -0.07220700 -0.07203500 +Si 5.44106000 5.44106000 0.19342000 0.06330600 0.06330600 -0.10765800 +Si 5.44106000 10.98106000 0.19342000 0.06330600 0.06330600 -0.10765800 +Si 5.47679000 8.24679000 2.63109000 0.03003700 0.03003700 0.01509600 +Si 9.63186000 6.86186000 8.75314000 0.02674300 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11.18932000 0.07397700 0.07397700 0.14276700 +Si 1.35791000 1.35791000 6.30623000 -0.05326800 -0.05326800 -0.02243500 +Si 1.29824000 1.29824000 1.40910000 -0.09026000 -0.09026000 0.02978700 +Si 10.99387000 10.99387000 9.97231000 -0.10250100 -0.10250100 0.00727400 +Si 11.05287000 11.05287000 5.07741000 -0.05224100 -0.05224100 0.03406500 +Si 10.98106000 10.98106000 0.19342000 0.06330600 0.06330600 -0.10765800 +Si 6.86978000 9.63978000 3.85296000 -0.07692500 -0.07692500 0.05244800 +Si 2.67106000 2.67106000 0.19342000 0.06330600 0.06330600 -0.10765800 +Si 11.01679000 2.70679000 2.63109000 0.03003700 0.03003700 0.01509600 +Si 11.02451000 2.71451000 7.53211000 -0.07220700 -0.07220700 -0.07203500 +Si 1.32978000 4.09978000 3.85296000 -0.07692500 -0.07692500 0.05244800 +Si 11.01679000 8.24679000 2.63109000 0.03003700 0.03003700 0.01509600 +Si 4.09186000 6.86186000 8.75314000 0.02674300 0.02674300 -0.03122400 +Si 4.09978000 6.86978000 3.85296000 -0.07692500 -0.07692500 0.05244800 +Si 2.71451000 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1.32978000 9.63978000 3.85296000 -0.07692500 -0.07692500 0.05244800 +Si 6.86186000 9.63186000 8.75314000 0.02674300 0.02674300 -0.03122400 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.844442368" Properties=species:S:1:pos:R:3:forces:R:3 magmom=3e-07 stress="-0.05457689175138412 0.0018746247829407852 -7.396188314171661e-06 0.0018746247829407852 -0.05457689175138412 -7.396188314171661e-06 -7.396188314171661e-06 -7.396188314171661e-06 -0.08253422767707884" free_energy=-777.31893447 energy=-777.31893421 pbc="T T T" +Ge 10.94239000 2.63239000 12.49511000 0.02920400 0.02920400 -0.05916400 +Ge 5.35245000 5.35245000 20.65540000 0.01484600 0.01484600 0.02266600 +Ge 5.35588000 5.35588000 15.20372000 0.02653400 0.02653400 0.13847500 +Ge 9.51095000 3.97095000 22.02221000 0.02572300 0.02572300 -0.09654900 +Ge 9.50751000 3.96751000 16.57090000 0.01259900 0.01259900 0.01290200 +Ge 8.12245000 2.58245000 20.65540000 0.01484600 0.01484600 0.02266600 +Ge 8.12588000 2.58588000 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6.85378000 4.08378000 8.74952000 -0.01574400 -0.01574400 -0.03276800 +Si 1.31378000 9.62378000 8.74952000 -0.01574400 -0.01574400 -0.03276800 +Si 10.97085000 5.43085000 0.18570000 0.00698400 0.00698400 0.00176100 +Si 11.01287000 8.24287000 7.52561000 -0.02294800 -0.02294800 -0.02727700 +Si 4.08806000 1.31806000 3.86030000 -0.02666900 -0.02666900 -0.00651700 +Si 2.70287000 11.01287000 7.52561000 -0.02294800 -0.02294800 -0.02727700 +Si 2.69878000 11.00878000 2.63799000 -0.01361200 -0.01361200 -0.01558700 +Si 4.04588000 4.04588000 11.19751000 0.00974900 0.00974900 0.03293000 +Si 4.12025000 4.12025000 6.30244000 -0.05712200 -0.05712200 0.00043300 +Si 4.05207000 4.05207000 1.41413000 -0.00478500 -0.00478500 -0.05519700 +Si 2.66734000 2.66734000 9.96947000 -0.00884000 -0.00884000 0.08430600 +Si 4.08378000 1.31378000 8.74952000 -0.01574400 -0.01574400 -0.03276800 +Si 2.73529000 2.73529000 5.07793000 -0.05722600 -0.05722600 0.04829800 +Si 1.27588000 1.27588000 11.19751000 0.00974900 0.00974900 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-0.02294800 -0.02294800 -0.02727700 +Si 2.69878000 5.46878000 2.63799000 -0.01361200 -0.01361200 -0.01558700 +Si 4.04588000 9.58588000 11.19751000 0.00974900 0.00974900 0.03293000 +Si 4.12025000 9.66025000 6.30244000 -0.05712200 -0.05712200 0.00043300 +Si 4.05207000 9.59207000 1.41413000 -0.00478500 -0.00478500 -0.05519700 +Si 2.66734000 8.20734000 9.96947000 -0.00884000 -0.00884000 0.08430600 +Si 2.73529000 8.27529000 5.07793000 -0.05722600 -0.05722600 0.04829800 +Si 2.66085000 8.20085000 0.18570000 0.00698400 0.00698400 0.00176100 +Si 1.27588000 6.81588000 11.19751000 0.00974900 0.00974900 0.03293000 +Si 1.35025000 6.89025000 6.30244000 -0.05712200 -0.05712200 0.00043300 +Si 1.28207000 6.82207000 1.41413000 -0.00478500 -0.00478500 -0.05519700 +Si 10.97734000 5.43734000 9.96947000 -0.00884000 -0.00884000 0.08430600 +Si 11.04529000 5.50529000 5.07793000 -0.05722600 -0.05722600 0.04829800 +Si 1.31378000 4.08378000 8.74952000 -0.01574400 -0.01574400 -0.03276800 +Si 1.31806000 9.62806000 3.86030000 -0.02666900 -0.02666900 -0.00651700 +Si 6.85378000 9.62378000 8.74952000 -0.01574400 -0.01574400 -0.03276800 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.844442368" Properties=species:S:1:pos:R:3:forces:R:3 magmom=1e-07 stress="-0.054577503419278466 0.002042908351992849 -5.4051469030149016e-06 0.002042908351992849 -0.054577503419278466 -5.4051469030149016e-06 -5.4051469030149016e-06 -5.4051469030149016e-06 -0.08253717366938625" free_energy=-777.32114007 energy=-777.32113998 pbc="T T T" +Ge 10.94541000 2.63541000 12.49653000 0.01961600 0.01961600 -0.06648400 +Ge 5.35430000 5.35430000 20.65703000 0.01644300 0.01644300 0.01144700 +Ge 5.35791000 5.35791000 15.20215000 0.02163300 0.02163300 0.15761400 +Ge 9.51294000 3.97294000 22.02320000 0.02183300 0.02183300 -0.10952600 +Ge 9.50931000 3.96931000 16.56924000 0.01515900 0.01515900 0.02515000 +Ge 8.12430000 2.58430000 20.65703000 0.01644300 0.01644300 0.01144700 +Ge 8.12791000 2.58791000 15.20215000 0.02163300 0.02163300 0.15761400 +Ge 9.56042000 6.79042000 24.73459000 0.02072700 0.02072700 0.02433800 +Ge 6.73931000 6.73931000 16.56924000 0.01515900 0.01515900 0.02515000 +Ge 9.47214000 6.70214000 19.30352000 0.04894300 0.04894300 -0.10764000 +Ge 8.17176000 5.40176000 23.36561000 -0.01870200 -0.01870200 0.11531300 +Ge 8.08722000 5.31722000 17.92768000 0.04778500 0.04778500 0.06179100 +Ge 8.17541000 5.40541000 12.49653000 0.01961600 0.01961600 -0.06648400 +Ge 6.79042000 4.02042000 24.73459000 0.02072700 0.02072700 0.02433800 +Ge 6.70214000 3.93214000 19.30352000 0.04894300 0.04894300 -0.10764000 +Ge 6.78666000 4.01666000 13.86389000 -0.01630800 -0.01630800 -0.13912700 +Ge 5.40176000 2.63176000 23.36561000 -0.01870200 -0.01870200 0.11531300 +Ge 9.55666000 6.78666000 13.86390000 -0.01630800 -0.01630800 -0.13912700 +Ge 6.74294000 6.74294000 22.02320000 0.02183300 0.02183300 -0.10952600 +Ge 5.40541000 8.17541000 12.49653000 0.01961600 0.01961600 -0.06648400 +Ge 5.31722000 8.08722000 17.92768000 0.04778500 0.04778500 0.06179100 +Ge 6.73931000 1.19931000 16.56924000 0.01515900 0.01515900 0.02515000 +Ge 5.35430000 10.89430000 20.65703000 0.01644300 0.01644300 0.01144700 +Ge 5.35791000 10.89791000 15.20215000 0.02163300 0.02163300 0.15761400 +Ge 9.51294000 9.51294000 22.02320000 0.02183300 0.02183300 -0.10952600 +Ge 9.50931000 9.50931000 16.56924000 0.01515900 0.01515900 0.02515000 +Ge 8.12430000 8.12430000 20.65703000 0.01644300 0.01644300 0.01144700 +Ge 8.12791000 8.12791000 15.20215000 0.02163300 0.02163300 0.15761400 +Ge 9.56042000 1.25042000 24.73459000 0.02072700 0.02072700 0.02433800 +Ge 9.47214000 1.16214000 19.30352000 0.04894300 0.04894300 -0.10764000 +Ge 9.55666000 1.24666000 13.86389000 -0.01630800 -0.01630800 -0.13912700 +Ge 8.17176000 10.94176000 23.36561000 -0.01870200 -0.01870200 0.11531300 +Ge 8.08722000 10.85722000 17.92768000 0.04778500 0.04778500 0.06179100 +Ge 8.17541000 10.94541000 12.49653000 0.01961600 0.01961600 -0.06648400 +Ge 6.79042000 9.56042000 24.73459000 0.02072700 0.02072700 0.02433800 +Ge 6.70214000 9.47214000 19.30352000 0.04894300 0.04894300 -0.10764000 +Ge 6.78666000 9.55666000 13.86389000 -0.01630800 -0.01630800 -0.13912700 +Ge 5.40176000 8.17176000 23.36561000 -0.01870200 -0.01870200 0.11531300 +Ge 5.31722000 2.54722000 17.92768000 0.04778500 0.04778500 0.06179100 +Ge 5.40541000 2.63541000 12.49653000 0.01961600 0.01961600 -0.06648400 +Ge 6.74294000 1.20294000 22.02320000 0.02183300 0.02183300 -0.10952600 +Ge 1.19931000 1.19931000 16.56924000 0.01515900 0.01515900 0.02515000 +Ge 10.89791000 5.35791000 15.20215000 0.02163300 0.02163300 0.15761400 +Ge 3.97294000 3.97294000 22.02320000 0.02183300 0.02183300 -0.10952600 +Ge 3.96931000 3.96931000 16.56924000 0.01515900 0.01515900 0.02515000 +Ge 2.58430000 2.58430000 20.65703000 0.01644300 0.01644300 0.01144700 +Ge 2.58791000 2.58791000 15.20215000 0.02163300 0.02163300 0.15761400 +Ge 4.02042000 6.79042000 24.73459000 0.02072700 0.02072700 0.02433800 +Ge 4.01666000 6.78666000 13.86389000 -0.01630800 -0.01630800 -0.13912700 +Ge 10.89430000 5.35430000 20.65703000 0.01644300 0.01644300 0.01144700 +Ge 2.63176000 5.40176000 23.36561000 -0.01870200 -0.01870200 0.11531300 +Ge 2.63541000 5.40541000 12.49653000 0.01961600 0.01961600 -0.06648400 +Ge 1.25042000 4.02042000 24.73459000 0.02072700 0.02072700 0.02433800 +Ge 1.16214000 3.93214000 19.30352000 0.04894300 0.04894300 -0.10764000 +Ge 1.24666000 4.01666000 13.86389000 -0.01630800 -0.01630800 -0.13912700 +Ge 10.94176000 2.63176000 23.36561000 -0.01870200 -0.01870200 0.11531300 +Ge 10.85722000 2.54722000 17.92768000 0.04778500 0.04778500 0.06179100 +Ge 1.20294000 1.20294000 22.02320000 0.02183300 0.02183300 -0.10952600 +Ge 2.54722000 5.31722000 17.92768000 0.04778500 0.04778500 0.06179100 +Ge 1.19931000 6.73931000 16.56924000 0.01515900 0.01515900 0.02515000 +Ge 3.93214000 6.70214000 19.30352000 0.04894300 0.04894300 -0.10764000 +Ge 10.94541000 8.17541000 12.49653000 0.01961600 0.01961600 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5.07804000 -0.05810300 -0.05810300 0.05124200 +Si 8.19881000 2.65881000 0.18416000 -0.00393500 -0.00393500 0.02293800 +Si 6.81391000 1.27391000 11.19915000 -0.00283100 -0.00283100 0.01168100 +Si 6.88873000 1.34873000 6.30168000 -0.05779800 -0.05779800 0.00509700 +Si 6.81885000 1.27885000 1.41513000 0.01201900 0.01201900 -0.07183800 +Si 5.43405000 10.97405000 9.96891000 0.00963300 0.00963300 0.09928000 +Si 5.47054000 2.70054000 7.52431000 -0.01313000 -0.01313000 -0.01818200 +Si 9.58885000 4.04885000 1.41513000 0.01201900 0.01201900 -0.07183800 +Si 6.85573000 4.08573000 3.86177000 -0.01660300 -0.01660300 -0.01833500 +Si 5.47055000 8.24054000 7.52431000 -0.01313000 -0.01313000 -0.01818200 +Si 5.42881000 5.42881000 0.18416000 -0.00393500 -0.00393500 0.02293800 +Si 5.42881000 10.96881000 0.18416000 -0.00393500 -0.00393500 0.02293800 +Si 5.46718000 8.23718000 2.63936000 -0.02228800 -0.02228800 -0.02196900 +Si 9.62217000 6.85216000 8.74880000 -0.02409200 -0.02409200 -0.03279000 +Si 9.62573000 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4.01900000 6.78900000 13.85858000 0.00876500 0.00876500 -0.02789400 +Ge 10.89713000 5.35713000 20.65938000 0.02139400 0.02139400 -0.06177500 +Ge 2.63395000 5.40395000 23.36936000 0.01012800 0.01012800 0.02852700 +Ge 2.63972000 5.40972000 12.49522000 -0.01321400 -0.01321400 -0.05447200 +Ge 1.25482000 4.02482000 24.73376000 -0.01500300 -0.01500300 0.04901000 +Ge 1.16564000 3.93564000 19.30048000 0.04808500 0.04808500 -0.04105700 +Ge 1.24900000 4.01900000 13.85858000 0.00876500 0.00876500 -0.02789400 +Ge 10.94395000 2.63395000 23.36936000 0.01012800 0.01012800 0.02852700 +Ge 10.86069000 2.55069000 17.92941000 0.04713500 0.04713500 0.02140100 +Ge 1.20617000 1.20617000 22.01951000 0.01431400 0.01431400 -0.01639000 +Ge 2.55069000 5.32069000 17.92941000 0.04713500 0.04713500 0.02140100 +Ge 1.20203000 6.74203000 16.56845000 0.02251700 0.02251700 0.07117600 +Ge 3.93564000 6.70564000 19.30048000 0.04808500 0.04808500 -0.04105700 +Ge 10.94972000 8.17972000 12.49522000 -0.01321400 -0.01321400 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2.72950000 5.08041000 -0.05672900 -0.05672900 0.01566400 +Si 8.19631000 2.65631000 0.18341000 -0.00420000 -0.00420000 0.02302600 +Si 6.81153000 1.27153000 11.20152000 -0.00698400 -0.00698400 -0.02030000 +Si 6.88445000 1.34445000 6.30104000 -0.05568300 -0.05568300 0.01312600 +Si 6.81570000 1.27570000 1.41312000 0.01812100 0.01812100 -0.04346800 +Si 5.43071000 10.97071000 9.97262000 0.02035000 0.02035000 0.04127100 +Si 5.46732000 2.69732000 7.52203000 -0.00993700 -0.00993700 0.00434800 +Si 9.58570000 4.04570000 1.41312000 0.01812100 0.01812100 -0.04346800 +Si 6.85233000 4.08233000 3.86263000 -0.00924600 -0.00924600 -0.01564600 +Si 5.46732000 8.23732000 7.52203000 -0.00993700 -0.00993700 0.00434800 +Si 5.42631000 5.42631000 0.18341000 -0.00420000 -0.00420000 0.02302600 +Si 5.42631000 10.96631000 0.18341000 -0.00420000 -0.00420000 0.02302600 +Si 5.46438000 8.23438000 2.63997000 -0.02697600 -0.02697600 -0.03552900 +Si 9.61927000 6.84926000 8.74654000 -0.02580900 -0.02580900 0.01190400 +Si 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5.46732000 7.52203000 -0.00993700 -0.00993700 0.00434800 +Si 2.69438000 5.46438000 2.63997000 -0.02697600 -0.02697600 -0.03552900 +Si 4.04153000 9.58153000 11.20152000 -0.00698400 -0.00698400 -0.02030000 +Si 4.11445000 9.65445000 6.30104000 -0.05568300 -0.05568300 0.01312600 +Si 4.04570000 9.58569000 1.41312000 0.01812100 0.01812100 -0.04346800 +Si 2.66071000 8.20071000 9.97262000 0.02035000 0.02035000 0.04127100 +Si 2.72950000 8.26950000 5.08041000 -0.05672900 -0.05672900 0.01566400 +Si 2.65631000 8.19631000 0.18341000 -0.00420000 -0.00420000 0.02302600 +Si 1.27153000 6.81153000 11.20152000 -0.00698400 -0.00698400 -0.02030000 +Si 1.34445000 6.88445000 6.30104000 -0.05568300 -0.05568300 0.01312600 +Si 1.27570000 6.81569000 1.41312000 0.01812100 0.01812100 -0.04346800 +Si 10.97071000 5.43071000 9.97262000 0.02035000 0.02035000 0.04127100 +Si 11.03950000 5.49950000 5.08041000 -0.05672900 -0.05672900 0.01566400 +Si 1.30926000 4.07927000 8.74654000 -0.02580900 -0.02580900 0.01190400 +Si 1.31233000 9.62233000 3.86263000 -0.00924600 -0.00924600 -0.01564600 +Si 6.84926000 9.61926000 8.74654000 -0.02580900 -0.02580900 0.01190400 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.844442368" Properties=species:S:1:pos:R:3:forces:R:3 magmom=-1.8e-06 stress="-0.054581728920956675 -0.00014288062690971954 4.774754481300692e-06 -0.00014288062690971954 -0.054581728920956675 4.774754481300692e-06 4.774754481300692e-06 4.774754481300692e-06 -0.0825482773141212" free_energy=-777.36977277 energy=-777.368482 pbc="T T T" +Ge 10.95361000 2.64361000 12.49405000 -0.03990300 -0.03990300 -0.01271100 +Ge 5.35968000 5.35968000 20.66151000 0.02581100 0.02581100 -0.07009000 +Ge 5.36413000 5.36413000 15.21191000 0.00544000 0.00544000 -0.01928500 +Ge 9.51908000 3.97908000 22.01620000 0.00786400 0.00786400 0.01566600 +Ge 9.51448000 3.97448000 16.56774000 0.02909100 0.02909100 0.05510200 +Ge 8.12968000 2.58968000 20.66151000 0.02581100 0.02581100 -0.07009000 +Ge 8.13413000 2.59413000 15.21191000 0.00544000 0.00544000 -0.01928500 +Ge 9.56879000 6.79878000 24.73301000 -0.04469000 -0.04469000 0.04017500 +Ge 6.74448000 6.74448000 16.56774000 0.02909100 0.02909100 0.05510200 +Ge 9.47879000 6.70879000 19.29773000 0.04527700 0.04527700 -0.04199700 +Ge 8.17591000 5.40591000 23.37273000 0.03766200 0.03766200 -0.00526700 +Ge 8.09381000 5.32381000 17.93098000 0.04461100 0.04461100 0.04568400 +Ge 8.18361000 5.41361000 12.49405000 -0.03990300 -0.03990300 -0.01271100 +Ge 6.79879000 4.02878000 24.73301000 -0.04469000 -0.04469000 0.04017500 +Ge 6.70879000 3.93879000 19.29773000 0.04527700 0.04527700 -0.04199700 +Ge 6.79111000 4.02111000 13.85379000 0.03281000 0.03281000 0.02764100 +Ge 5.40591000 2.63591000 23.37273000 0.03766200 0.03766200 -0.00526700 +Ge 9.56111000 6.79111000 13.85379000 0.03281000 0.03281000 0.02764100 +Ge 6.74908000 6.74908000 22.01620000 0.00786400 0.00786400 0.01566600 +Ge 5.41361000 8.18361000 12.49405000 -0.03990300 -0.03990300 -0.01271100 +Ge 5.32381000 8.09381000 17.93098000 0.04461100 0.04461100 0.04568400 +Ge 6.74448000 1.20448000 16.56774000 0.02909100 0.02909100 0.05510200 +Ge 5.35968000 10.89968000 20.66151000 0.02581100 0.02581100 -0.07009000 +Ge 5.36413000 10.90413000 15.21191000 0.00544000 0.00544000 -0.01928500 +Ge 9.51908000 9.51908000 22.01620000 0.00786400 0.00786400 0.01566600 +Ge 9.51448000 9.51448000 16.56774000 0.02909100 0.02909100 0.05510200 +Ge 8.12968000 8.12968000 20.66151000 0.02581100 0.02581100 -0.07009000 +Ge 8.13413000 8.13413000 15.21191000 0.00544000 0.00544000 -0.01928500 +Ge 9.56878000 1.25879000 24.73301000 -0.04469000 -0.04469000 0.04017500 +Ge 9.47879000 1.16879000 19.29773000 0.04527700 0.04527700 -0.04199700 +Ge 9.56111000 1.25110000 13.85379000 0.03281000 0.03281000 0.02764100 +Ge 8.17591000 10.94591000 23.37273000 0.03766200 0.03766200 -0.00526700 +Ge 8.09381000 10.86381000 17.93098000 0.04461100 0.04461100 0.04568400 +Ge 8.18361000 10.95361000 12.49405000 -0.03990300 -0.03990300 -0.01271100 +Ge 6.79878000 9.56879000 24.73301000 -0.04469000 -0.04469000 0.04017500 +Ge 6.70879000 9.47879000 19.29773000 0.04527700 0.04527700 -0.04199700 +Ge 6.79110000 9.56111000 13.85379000 0.03281000 0.03281000 0.02764100 +Ge 5.40591000 8.17591000 23.37273000 0.03766200 0.03766200 -0.00526700 +Ge 5.32381000 2.55381000 17.93098000 0.04461100 0.04461100 0.04568400 +Ge 5.41361000 2.64361000 12.49405000 -0.03990300 -0.03990300 -0.01271100 +Ge 6.74908000 1.20908000 22.01620000 0.00786400 0.00786400 0.01566600 +Ge 1.20448000 1.20448000 16.56774000 0.02909100 0.02909100 0.05510200 +Ge 10.90413000 5.36413000 15.21191000 0.00544000 0.00544000 -0.01928500 +Ge 3.97908000 3.97908000 22.01620000 0.00786400 0.00786400 0.01566600 +Ge 3.97448000 3.97448000 16.56774000 0.02909100 0.02909100 0.05510200 +Ge 2.58968000 2.58968000 20.66151000 0.02581100 0.02581100 -0.07009000 +Ge 2.59413000 2.59413000 15.21191000 0.00544000 0.00544000 -0.01928500 +Ge 4.02878000 6.79878000 24.73301000 -0.04469000 -0.04469000 0.04017500 +Ge 4.02111000 6.79111000 13.85379000 0.03281000 0.03281000 0.02764100 +Ge 10.89968000 5.35968000 20.66151000 0.02581100 0.02581100 -0.07009000 +Ge 2.63591000 5.40591000 23.37273000 0.03766200 0.03766200 -0.00526700 +Ge 2.64361000 5.41361000 12.49405000 -0.03990300 -0.03990300 -0.01271100 +Ge 1.25878000 4.02878000 24.73301000 -0.04469000 -0.04469000 0.04017500 +Ge 1.16879000 3.93879000 19.29773000 0.04527700 0.04527700 -0.04199700 +Ge 1.25111000 4.02111000 13.85379000 0.03281000 0.03281000 0.02764100 +Ge 10.94591000 2.63591000 23.37273000 0.03766200 0.03766200 -0.00526700 +Ge 10.86381000 2.55381000 17.93098000 0.04461100 0.04461100 0.04568400 +Ge 1.20908000 1.20908000 22.01620000 0.00786400 0.00786400 0.01566600 +Ge 2.55381000 5.32381000 17.93098000 0.04461100 0.04461100 0.04568400 +Ge 1.20448000 6.74448000 16.56773000 0.02909100 0.02909100 0.05510200 +Ge 3.93879000 6.70879000 19.29773000 0.04527700 0.04527700 -0.04199700 +Ge 10.95361000 8.18361000 12.49405000 -0.03990300 -0.03990300 -0.01271100 +Ge 1.20908000 6.74908000 22.01620000 0.00786400 0.00786400 0.01566600 +Ge 10.90413000 10.90413000 15.21191000 0.00544000 0.00544000 -0.01928500 +Ge 3.97908000 9.51908000 22.01620000 0.00786400 0.00786400 0.01566600 +Ge 3.97448000 9.51448000 16.56774000 0.02909100 0.02909100 0.05510200 +Ge 2.58968000 8.12968000 20.66151000 0.02581100 0.02581100 -0.07009000 +Ge 2.59413000 8.13413000 15.21191000 0.00544000 0.00544000 -0.01928500 +Ge 3.93879000 1.16879000 19.29773000 0.04527700 0.04527700 -0.04199700 +Ge 4.02111000 1.25110000 13.85379000 0.03281000 0.03281000 0.02764100 +Ge 4.02878000 1.25878000 24.73301000 -0.04469000 -0.04469000 0.04017500 +Ge 10.89968000 10.89968000 20.66151000 0.02581100 0.02581100 -0.07009000 +Ge 2.55381000 10.86381000 17.93098000 0.04461100 0.04461100 0.04568400 +Ge 2.64361000 10.95361000 12.49405000 -0.03990300 -0.03990300 -0.01271100 +Ge 1.25878000 9.56878000 24.73301000 -0.04469000 -0.04469000 0.04017500 +Ge 1.16879000 9.47879000 19.29774000 0.04527700 0.04527700 -0.04199700 +Ge 1.25111000 9.56111000 13.85379000 0.03281000 0.03281000 0.02764100 +Ge 10.94591000 8.17591000 23.37273000 0.03766200 0.03766200 -0.00526700 +Ge 10.86381000 8.09381000 17.93098000 0.04461100 0.04461100 0.04568400 +Ge 2.63591000 10.94591000 23.37273000 0.03766200 0.03766200 -0.00526700 +Si 9.57939000 4.03939000 11.20367000 -0.01257100 -0.01257100 -0.07011500 +Si 5.46185000 2.69185000 2.64051000 -0.03130500 -0.03130500 -0.03455800 +Si 9.61665000 1.30665000 8.74450000 -0.02751800 -0.02751800 0.03868600 +Si 9.61927000 1.30927000 3.86341000 -0.00141600 -0.00141600 -0.02517400 +Si 8.23441000 11.00441000 7.51998000 -0.00577000 -0.00577000 0.03652500 +Si 8.23185000 11.00185000 2.64051000 -0.03130500 -0.03130500 -0.03455800 +Si 9.65059000 4.11059000 6.30047000 -0.05387400 -0.05387400 0.00956700 +Si 5.49565000 11.03565000 5.08255000 -0.05555900 -0.05555900 -0.00534700 +Si 8.19770000 2.65770000 9.97597000 0.02822000 0.02822000 0.00544100 +Si 8.26565000 2.72565000 5.08255000 -0.05555900 -0.05555900 -0.00534700 +Si 8.19407000 2.65406000 0.18274000 -0.00604200 -0.00604200 0.04425900 +Si 6.80939000 1.26939000 11.20367000 -0.01257100 -0.01257100 -0.07011500 +Si 6.88059000 1.34059000 6.30047000 -0.05387400 -0.05387400 0.00956700 +Si 6.81286000 1.27286000 1.41130000 0.02186500 0.02186500 -0.03420100 +Si 5.42770000 10.96770000 9.97597000 0.02822000 0.02822000 0.00544100 +Si 5.46441000 2.69441000 7.51998000 -0.00577000 -0.00577000 0.03652500 +Si 9.58286000 4.04286000 1.41130000 0.02186500 0.02186500 -0.03420100 +Si 6.84927000 4.07927000 3.86341000 -0.00141600 -0.00141600 -0.02517400 +Si 5.46441000 8.23441000 7.51998000 -0.00577000 -0.00577000 0.03652500 +Si 5.42406000 5.42406000 0.18274000 -0.00604200 -0.00604200 0.04425900 +Si 5.42406000 10.96406000 0.18274000 -0.00604200 -0.00604200 0.04425900 +Si 5.46185000 8.23185000 2.64051000 -0.03130500 -0.03130500 -0.03455800 +Si 9.61665000 6.84665000 8.74450000 -0.02751800 -0.02751800 0.03868600 +Si 9.61927000 6.84927000 3.86341000 -0.00141600 -0.00141600 -0.02517400 +Si 8.23441000 5.46441000 7.51998000 -0.00577000 -0.00577000 0.03652500 +Si 8.23185000 5.46185000 2.64051000 -0.03130500 -0.03130500 -0.03455800 +Si 9.57939000 9.57939000 11.20367000 -0.01257100 -0.01257100 -0.07011500 +Si 9.65059000 9.65059000 6.30047000 -0.05387400 -0.05387400 0.00956700 +Si 9.58286000 9.58286000 1.41130000 0.02186500 0.02186500 -0.03420100 +Si 8.19770000 8.19770000 9.97597000 0.02822000 0.02822000 0.00544100 +Si 8.26565000 8.26565000 5.08255000 -0.05555900 -0.05555900 -0.00534700 +Si 8.19406000 8.19406000 0.18274000 -0.00604200 -0.00604200 0.04425900 +Si 6.80939000 6.80939000 11.20367000 -0.01257100 -0.01257100 -0.07011500 +Si 6.88059000 6.88059000 6.30047000 -0.05387400 -0.05387400 0.00956700 +Si 6.81286000 6.81286000 1.41130000 0.02186500 0.02186500 -0.03420100 +Si 5.42770000 5.42770000 9.97597000 0.02822000 0.02822000 0.00544100 +Si 5.49565000 5.49565000 5.08255000 -0.05555900 -0.05555900 -0.00534700 +Si 6.84665000 4.07665000 8.74450000 -0.02751800 -0.02751800 0.03868600 +Si 1.30665000 9.61665000 8.74450000 -0.02751800 -0.02751800 0.03868600 +Si 10.96406000 5.42406000 0.18274000 -0.00604200 -0.00604200 0.04425900 +Si 11.00441000 8.23441000 7.51998000 -0.00577000 -0.00577000 0.03652500 +Si 4.07927000 1.30927000 3.86341000 -0.00141600 -0.00141600 -0.02517400 +Si 2.69441000 11.00441000 7.51998000 -0.00577000 -0.00577000 0.03652500 +Si 2.69185000 11.00185000 2.64051000 -0.03130500 -0.03130500 -0.03455800 +Si 4.03939000 4.03939000 11.20367000 -0.01257100 -0.01257100 -0.07011500 +Si 4.11059000 4.11059000 6.30047000 -0.05387400 -0.05387400 0.00956700 +Si 4.04286000 4.04286000 1.41130000 0.02186500 0.02186500 -0.03420100 +Si 2.65770000 2.65770000 9.97597000 0.02822000 0.02822000 0.00544100 +Si 4.07665000 1.30665000 8.74450000 -0.02751800 -0.02751800 0.03868600 +Si 2.72565000 2.72565000 5.08255000 -0.05555900 -0.05555900 -0.00534700 +Si 1.26939000 1.26939000 11.20367000 -0.01257100 -0.01257100 -0.07011500 +Si 1.34059000 1.34059000 6.30047000 -0.05387400 -0.05387400 0.00956700 +Si 1.27286000 1.27286000 1.41130000 0.02186500 0.02186500 -0.03420100 +Si 10.96770000 10.96770000 9.97597000 0.02822000 0.02822000 0.00544100 +Si 11.03565000 11.03565000 5.08255000 -0.05555900 -0.05555900 -0.00534700 +Si 10.96406000 10.96406000 0.18274000 -0.00604200 -0.00604200 0.04425900 +Si 6.84927000 9.61927000 3.86341000 -0.00141600 -0.00141600 -0.02517400 +Si 2.65406000 2.65406000 0.18274000 -0.00604200 -0.00604200 0.04425900 +Si 11.00185000 2.69185000 2.64051000 -0.03130500 -0.03130500 -0.03455800 +Si 11.00441000 2.69441000 7.51998000 -0.00577000 -0.00577000 0.03652500 +Si 1.30927000 4.07927000 3.86341000 -0.00141600 -0.00141600 -0.02517400 +Si 11.00185000 8.23185000 2.64051000 -0.03130500 -0.03130500 -0.03455800 +Si 4.07665000 6.84665000 8.74450000 -0.02751800 -0.02751800 0.03868600 +Si 4.07927000 6.84927000 3.86341000 -0.00141600 -0.00141600 -0.02517400 +Si 2.69441000 5.46441000 7.51998000 -0.00577000 -0.00577000 0.03652500 +Si 2.69185000 5.46185000 2.64051000 -0.03130500 -0.03130500 -0.03455800 +Si 4.03939000 9.57939000 11.20367000 -0.01257100 -0.01257100 -0.07011500 +Si 4.11059000 9.65059000 6.30047000 -0.05387400 -0.05387400 0.00956700 +Si 4.04286000 9.58286000 1.41130000 0.02186500 0.02186500 -0.03420100 +Si 2.65770000 8.19770000 9.97597000 0.02822000 0.02822000 0.00544100 +Si 2.72565000 8.26565000 5.08255000 -0.05555900 -0.05555900 -0.00534700 +Si 2.65406000 8.19406000 0.18274000 -0.00604200 -0.00604200 0.04425900 +Si 1.26939000 6.80939000 11.20367000 -0.01257100 -0.01257100 -0.07011500 +Si 1.34059000 6.88059000 6.30047000 -0.05387400 -0.05387400 0.00956700 +Si 1.27286000 6.81286000 1.41130000 0.02186500 0.02186500 -0.03420100 +Si 10.96770000 5.42770000 9.97597000 0.02822000 0.02822000 0.00544100 +Si 11.03565000 5.49565000 5.08255000 -0.05555900 -0.05555900 -0.00534700 +Si 1.30665000 4.07665000 8.74450000 -0.02751800 -0.02751800 0.03868600 +Si 1.30927000 9.61927000 3.86341000 -0.00141600 -0.00141600 -0.02517400 +Si 6.84665000 9.61665000 8.74450000 -0.02751800 -0.02751800 0.03868600 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.844442368" Properties=species:S:1:pos:R:3:forces:R:3 magmom=-5e-07 stress="-0.05463519368812899 -0.002109605118512038 1.2626572961661832e-05 -0.002109605118512038 -0.05463519368812899 1.2626572961661832e-05 1.2626572961661832e-05 1.2626572961661832e-05 -0.08254370228793194" free_energy=-777.3468803 energy=-777.3468803 pbc="T T T" +Ge 10.96137000 2.65137000 12.49170000 -0.09877900 -0.09877900 0.01754300 +Ge 5.36478000 5.36478000 20.66575000 0.03554900 0.03554900 -0.17862600 +Ge 5.37002000 5.37002000 15.22117000 -0.01235200 -0.01235200 -0.21269700 +Ge 9.52490000 3.98490000 22.00956000 -0.00760900 -0.00760900 0.16167000 +Ge 9.51938000 3.97938000 16.56631000 0.04312300 0.04312300 0.11541000 +Ge 8.13478000 2.59478000 20.66575000 0.03554900 0.03554900 -0.17862600 +Ge 8.14002000 2.60002000 15.22117000 -0.01235200 -0.01235200 -0.21269700 +Ge 9.57671000 6.80671000 24.73152000 -0.11053500 -0.11053500 0.07622300 +Ge 6.74938000 6.74938000 16.56631000 0.04312300 0.04312300 0.11541000 +Ge 9.48509000 6.71509000 19.29225000 0.04272600 0.04272600 0.05213100 +Ge 8.17985000 5.40985000 23.37948000 0.09421700 0.09421700 -0.14367400 +Ge 8.10005000 5.33005000 17.93410000 0.04287500 0.04287500 -0.00234900 +Ge 8.19137000 5.42137000 12.49170000 -0.09877900 -0.09877900 0.01754300 +Ge 6.80671000 4.03671000 24.73151000 -0.11053500 -0.11053500 0.07622300 +Ge 6.71509000 3.94509000 19.29225000 0.04272600 0.04272600 0.05213100 +Ge 6.79532000 4.02532000 13.84422000 0.08198100 0.08198100 0.20811300 +Ge 5.40985000 2.63985000 23.37948000 0.09421700 0.09421700 -0.14367400 +Ge 9.56532000 6.79532000 13.84422000 0.08198100 0.08198100 0.20811300 +Ge 6.75490000 6.75490000 22.00956000 -0.00760900 -0.00760900 0.16167000 +Ge 5.42137000 8.19137000 12.49170000 -0.09877900 -0.09877900 0.01754300 +Ge 5.33005000 8.10005000 17.93410000 0.04287500 0.04287500 -0.00234900 +Ge 6.74938000 1.20938000 16.56631000 0.04312300 0.04312300 0.11541000 +Ge 5.36478000 10.90478000 20.66575000 0.03554900 0.03554900 -0.17862600 +Ge 5.37002000 10.91002000 15.22117000 -0.01235200 -0.01235200 -0.21269700 +Ge 9.52490000 9.52490000 22.00956000 -0.00760900 -0.00760900 0.16167000 +Ge 9.51938000 9.51938000 16.56631000 0.04312300 0.04312300 0.11541000 +Ge 8.13478000 8.13478000 20.66575000 0.03554900 0.03554900 -0.17862600 +Ge 8.14002000 8.14002000 15.22117000 -0.01235200 -0.01235200 -0.21269700 +Ge 9.57671000 1.26671000 24.73152000 -0.11053500 -0.11053500 0.07622300 +Ge 9.48509000 1.17509000 19.29225000 0.04272600 0.04272600 0.05213100 +Ge 9.56532000 1.25532000 13.84422000 0.08198100 0.08198100 0.20811300 +Ge 8.17985000 10.94985000 23.37948000 0.09421700 0.09421700 -0.14367400 +Ge 8.10005000 10.87005000 17.93410000 0.04287500 0.04287500 -0.00234900 +Ge 8.19137000 10.96137000 12.49170000 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4.06920000 8.74604000 0.00924100 0.00924100 0.04395000 +Si 1.30416000 9.61416000 3.86176000 -0.04165500 -0.04165500 -0.01802800 +Si 6.83920000 9.60920000 8.74604000 0.00924100 0.00924100 0.04395000 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.844442368" Properties=species:S:1:pos:R:3:forces:R:3 magmom=1e-07 stress="-0.05462600618669569 -0.0011643160783787665 -9.774203291133183e-06 -0.0011643160783787665 -0.05462600618669569 -9.774203291133183e-06 -9.774203291133183e-06 -9.774203291133183e-06 -0.08246959685008033" free_energy=-777.43363887 energy=-777.43346678 pbc="T T T" +Ge 10.95621000 2.64621000 12.49119000 0.02990900 0.02990900 -0.00104100 +Ge 5.36941000 5.36941000 20.65441000 0.00692400 0.00692400 0.00959700 +Ge 5.37199000 5.37199000 15.21533000 0.02603300 0.02603300 -0.00721000 +Ge 9.52716000 3.98716000 22.01351000 0.02322600 0.02322600 0.00153800 +Ge 9.52446000 3.98446000 16.57419000 0.00402700 0.00402700 -0.01178100 +Ge 8.13941000 2.59940000 20.65441000 0.00692400 0.00692400 0.00959700 +Ge 8.14199000 2.60199000 15.21533000 0.02603300 0.02603300 -0.00721000 +Ge 9.57094000 6.80094000 24.73754000 0.03593200 0.03593200 -0.00195000 +Ge 6.75446000 6.75446000 16.57419000 0.00402700 0.00402700 -0.01178100 +Ge 9.49348000 6.72348000 19.28876000 0.03995600 0.03995600 0.07958900 +Ge 8.18534000 5.41534000 23.37637000 -0.05001700 -0.05001700 -0.02670100 +Ge 8.10842000 5.33842000 17.93938000 0.04132400 0.04132400 -0.07522500 +Ge 8.18621000 5.41621000 12.49120000 0.02990900 0.02990900 -0.00104100 +Ge 6.80094000 4.03094000 24.73754000 0.03593200 0.03593200 -0.00195000 +Ge 6.72347000 3.95348000 19.28876000 0.03995600 0.03995600 0.07958900 +Ge 6.80016000 4.03016000 13.85200000 -0.04451500 -0.04451500 0.03302300 +Ge 5.41534000 2.64534000 23.37637000 -0.05001700 -0.05001700 -0.02670100 +Ge 9.57016000 6.80016000 13.85200000 -0.04451500 -0.04451500 0.03302300 +Ge 6.75716000 6.75716000 22.01351000 0.02322600 0.02322600 0.00153800 +Ge 5.41621000 8.18621000 12.49119000 0.02990900 0.02990900 -0.00104100 +Ge 5.33842000 8.10842000 17.93938000 0.04132400 0.04132400 -0.07522500 +Ge 6.75446000 1.21446000 16.57419000 0.00402700 0.00402700 -0.01178100 +Ge 5.36941000 10.90941000 20.65441000 0.00692400 0.00692400 0.00959700 +Ge 5.37199000 10.91199000 15.21534000 0.02603300 0.02603300 -0.00721000 +Ge 9.52716000 9.52716000 22.01351000 0.02322600 0.02322600 0.00153800 +Ge 9.52446000 9.52446000 16.57419000 0.00402700 0.00402700 -0.01178100 +Ge 8.13941000 8.13941000 20.65441000 0.00692400 0.00692400 0.00959700 +Ge 8.14199000 8.14199000 15.21533000 0.02603300 0.02603300 -0.00721000 +Ge 9.57094000 1.26094000 24.73754000 0.03593200 0.03593200 -0.00195000 +Ge 9.49348000 1.18347000 19.28876000 0.03995600 0.03995600 0.07958900 +Ge 9.57016000 1.26016000 13.85200000 -0.04451500 -0.04451500 0.03302300 +Ge 8.18534000 10.95534000 23.37637000 -0.05001700 -0.05001700 -0.02670100 +Ge 8.10842000 10.87842000 17.93938000 0.04132400 0.04132400 -0.07522500 +Ge 8.18621000 10.95621000 12.49119000 0.02990900 0.02990900 -0.00104100 +Ge 6.80094000 9.57094000 24.73754000 0.03593200 0.03593200 -0.00195000 +Ge 6.72348000 9.49348000 19.28876000 0.03995600 0.03995600 0.07958900 +Ge 6.80016000 9.57016000 13.85200000 -0.04451500 -0.04451500 0.03302300 +Ge 5.41534000 8.18534000 23.37637000 -0.05001700 -0.05001700 -0.02670100 +Ge 5.33842000 2.56842000 17.93938000 0.04132400 0.04132400 -0.07522500 +Ge 5.41621000 2.64621000 12.49119000 0.02990900 0.02990900 -0.00104100 +Ge 6.75716000 1.21716000 22.01351000 0.02322600 0.02322600 0.00153800 +Ge 1.21446000 1.21446000 16.57419000 0.00402700 0.00402700 -0.01178100 +Ge 10.91199000 5.37199000 15.21533000 0.02603300 0.02603300 -0.00721000 +Ge 3.98716000 3.98716000 22.01350000 0.02322600 0.02322600 0.00153800 +Ge 3.98446000 3.98446000 16.57419000 0.00402700 0.00402700 -0.01178100 +Ge 2.59941000 2.59941000 20.65441000 0.00692400 0.00692400 0.00959700 +Ge 2.60199000 2.60199000 15.21533000 0.02603300 0.02603300 -0.00721000 +Ge 4.03094000 6.80094000 24.73754000 0.03593200 0.03593200 -0.00195000 +Ge 4.03016000 6.80016000 13.85200000 -0.04451500 -0.04451500 0.03302300 +Ge 10.90941000 5.36941000 20.65441000 0.00692400 0.00692400 0.00959700 +Ge 2.64534000 5.41534000 23.37637000 -0.05001700 -0.05001700 -0.02670100 +Ge 2.64621000 5.41621000 12.49119000 0.02990900 0.02990900 -0.00104100 +Ge 1.26094000 4.03094000 24.73754000 0.03593200 0.03593200 -0.00195000 +Ge 1.18347000 3.95348000 19.28876000 0.03995600 0.03995600 0.07958900 +Ge 1.26016000 4.03016000 13.85200000 -0.04451500 -0.04451500 0.03302300 +Ge 10.95534000 2.64534000 23.37637000 -0.05001700 -0.05001700 -0.02670100 +Ge 10.87842000 2.56842000 17.93938000 0.04132400 0.04132400 -0.07522500 +Ge 1.21716000 1.21716000 22.01351000 0.02322600 0.02322600 0.00153800 +Ge 2.56842000 5.33842000 17.93938000 0.04132400 0.04132400 -0.07522500 +Ge 1.21446000 6.75446000 16.57418000 0.00402700 0.00402700 -0.01178100 +Ge 3.95348000 6.72348000 19.28876000 0.03995600 0.03995600 0.07958900 +Ge 10.95621000 8.18621000 12.49119000 0.02990900 0.02990900 -0.00104100 +Ge 1.21716000 6.75716000 22.01351000 0.02322600 0.02322600 0.00153800 +Ge 10.91199000 10.91199000 15.21534000 0.02603300 0.02603300 -0.00721000 +Ge 3.98716000 9.52716000 22.01351000 0.02322600 0.02322600 0.00153800 +Ge 3.98446000 9.52446000 16.57419000 0.00402700 0.00402700 -0.01178100 +Ge 2.59941000 8.13940000 20.65441000 0.00692400 0.00692400 0.00959700 +Ge 2.60199000 8.14199000 15.21533000 0.02603300 0.02603300 -0.00721000 +Ge 3.95348000 1.18348000 19.28876000 0.03995600 0.03995600 0.07958900 +Ge 4.03016000 1.26016000 13.85200000 -0.04451500 -0.04451500 0.03302300 +Ge 4.03094000 1.26094000 24.73754000 0.03593200 0.03593200 -0.00195000 +Ge 10.90941000 10.90941000 20.65441000 0.00692400 0.00692400 0.00959700 +Ge 2.56842000 10.87842000 17.93938000 0.04132400 0.04132400 -0.07522500 +Ge 2.64621000 10.95621000 12.49119000 0.02990900 0.02990900 -0.00104100 +Ge 1.26094000 9.57094000 24.73754000 0.03593200 0.03593200 -0.00195000 +Ge 1.18348000 9.49348000 19.28876000 0.03995600 0.03995600 0.07958900 +Ge 1.26016000 9.57016000 13.85200000 -0.04451500 -0.04451500 0.03302300 +Ge 10.95534000 8.18534000 23.37637000 -0.05001700 -0.05001700 -0.02670100 +Ge 10.87842000 8.10842000 17.93938000 0.04132400 0.04132400 -0.07522500 +Ge 2.64534000 10.95534000 23.37637000 -0.05001700 -0.05001700 -0.02670100 +Si 9.57396000 4.03396000 11.19665000 0.03179000 0.03179000 0.03427200 +Si 5.45199000 2.68199000 2.63576000 0.00705600 0.00705600 -0.01001500 +Si 9.60713000 1.29713000 8.74826000 0.00321900 0.00321900 0.01434400 +Si 9.61136000 1.30136000 3.86050000 -0.03399900 -0.03399900 -0.01819100 +Si 8.22619000 10.99619000 7.52354000 -0.02974300 -0.02974300 0.02858500 +Si 8.22199000 10.99199000 2.63576000 0.00705600 0.00705600 -0.01001500 +Si 9.63292000 4.09292000 6.30131000 -0.04196800 -0.04196800 0.02286700 +Si 5.47783000 11.01783000 5.08404000 -0.03943200 -0.03943200 -0.03403300 +Si 8.19447000 2.65447000 9.97962000 -0.02058600 -0.02058600 -0.06073700 +Si 8.24783000 2.70783000 5.08404000 -0.03943200 -0.03943200 -0.03403300 +Si 8.18921000 2.64921000 0.18755000 0.02420000 0.02420000 -0.03213500 +Si 6.80396000 1.26396000 11.19665000 0.03179000 0.03179000 0.03427200 +Si 6.86292000 1.32292000 6.30131000 -0.04196800 -0.04196800 0.02286700 +Si 6.80919000 1.26919000 1.40486000 -0.01333700 -0.01333700 0.05520500 +Si 5.42447000 10.96447000 9.97962000 -0.02058600 -0.02058600 -0.06073700 +Si 5.45619000 2.68619000 7.52354000 -0.02974300 -0.02974300 0.02858500 +Si 9.57919000 4.03919000 1.40486000 -0.01333700 -0.01333700 0.05520500 +Si 6.84136000 4.07136000 3.86050000 -0.03399900 -0.03399900 -0.01819100 +Si 5.45619000 8.22619000 7.52353000 -0.02974300 -0.02974300 0.02858500 +Si 5.41921000 5.41921000 0.18755000 0.02420000 0.02420000 -0.03213500 +Si 5.41921000 10.95921000 0.18755000 0.02420000 0.02420000 -0.03213500 +Si 5.45199000 8.22199000 2.63576000 0.00705600 0.00705600 -0.01001500 +Si 9.60713000 6.83713000 8.74826000 0.00321900 0.00321900 0.01434400 +Si 9.61136000 6.84136000 3.86049000 -0.03399900 -0.03399900 -0.01819100 +Si 8.22619000 5.45619000 7.52354000 -0.02974300 -0.02974300 0.02858500 +Si 8.22199000 5.45199000 2.63576000 0.00705600 0.00705600 -0.01001500 +Si 9.57396000 9.57396000 11.19665000 0.03179000 0.03179000 0.03427200 +Si 9.63292000 9.63292000 6.30131000 -0.04196800 -0.04196800 0.02286700 +Si 9.57919000 9.57919000 1.40486000 -0.01333700 -0.01333700 0.05520500 +Si 8.19447000 8.19447000 9.97962000 -0.02058600 -0.02058600 -0.06073700 +Si 8.24783000 8.24783000 5.08404000 -0.03943200 -0.03943200 -0.03403300 +Si 8.18921000 8.18921000 0.18755000 0.02420000 0.02420000 -0.03213500 +Si 6.80396000 6.80396000 11.19665000 0.03179000 0.03179000 0.03427200 +Si 6.86292000 6.86292000 6.30131000 -0.04196800 -0.04196800 0.02286700 +Si 6.80919000 6.80919000 1.40486000 -0.01333700 -0.01333700 0.05520500 +Si 5.42447000 5.42447000 9.97962000 -0.02058600 -0.02058600 -0.06073700 +Si 5.47783000 5.47783000 5.08404000 -0.03943200 -0.03943200 -0.03403300 +Si 6.83713000 4.06713000 8.74826000 0.00321900 0.00321900 0.01434400 +Si 1.29713000 9.60713000 8.74826000 0.00321900 0.00321900 0.01434400 +Si 10.95921000 5.41921000 0.18755000 0.02420000 0.02420000 -0.03213500 +Si 10.99619000 8.22619000 7.52353000 -0.02974300 -0.02974300 0.02858500 +Si 4.07136000 1.30136000 3.86050000 -0.03399900 -0.03399900 -0.01819100 +Si 2.68619000 10.99619000 7.52353000 -0.02974300 -0.02974300 0.02858500 +Si 2.68199000 10.99199000 2.63576000 0.00705600 0.00705600 -0.01001500 +Si 4.03396000 4.03396000 11.19665000 0.03179000 0.03179000 0.03427200 +Si 4.09292000 4.09292000 6.30131000 -0.04196800 -0.04196800 0.02286700 +Si 4.03919000 4.03919000 1.40486000 -0.01333700 -0.01333700 0.05520500 +Si 2.65447000 2.65447000 9.97962000 -0.02058600 -0.02058600 -0.06073700 +Si 4.06713000 1.29713000 8.74826000 0.00321900 0.00321900 0.01434400 +Si 2.70783000 2.70783000 5.08404000 -0.03943200 -0.03943200 -0.03403300 +Si 1.26396000 1.26396000 11.19665000 0.03179000 0.03179000 0.03427200 +Si 1.32292000 1.32292000 6.30131000 -0.04196800 -0.04196800 0.02286700 +Si 1.26919000 1.26919000 1.40486000 -0.01333700 -0.01333700 0.05520500 +Si 10.96447000 10.96447000 9.97962000 -0.02058600 -0.02058600 -0.06073700 +Si 11.01783000 11.01783000 5.08404000 -0.03943200 -0.03943200 -0.03403300 +Si 10.95921000 10.95921000 0.18755000 0.02420000 0.02420000 -0.03213500 +Si 6.84136000 9.61136000 3.86050000 -0.03399900 -0.03399900 -0.01819100 +Si 2.64921000 2.64921000 0.18755000 0.02420000 0.02420000 -0.03213500 +Si 10.99199000 2.68199000 2.63576000 0.00705600 0.00705600 -0.01001500 +Si 10.99619000 2.68619000 7.52353000 -0.02974300 -0.02974300 0.02858500 +Si 1.30136000 4.07136000 3.86049000 -0.03399900 -0.03399900 -0.01819100 +Si 10.99199000 8.22199000 2.63576000 0.00705600 0.00705600 -0.01001500 +Si 4.06713000 6.83713000 8.74826000 0.00321900 0.00321900 0.01434400 +Si 4.07136000 6.84136000 3.86050000 -0.03399900 -0.03399900 -0.01819100 +Si 2.68619000 5.45619000 7.52354000 -0.02974300 -0.02974300 0.02858500 +Si 2.68199000 5.45199000 2.63576000 0.00705600 0.00705600 -0.01001500 +Si 4.03396000 9.57396000 11.19665000 0.03179000 0.03179000 0.03427200 +Si 4.09292000 9.63292000 6.30131000 -0.04196800 -0.04196800 0.02286700 +Si 4.03919000 9.57919000 1.40486000 -0.01333700 -0.01333700 0.05520500 +Si 2.65447000 8.19447000 9.97962000 -0.02058600 -0.02058600 -0.06073700 +Si 2.70783000 8.24783000 5.08404000 -0.03943200 -0.03943200 -0.03403300 +Si 2.64920000 8.18921000 0.18755000 0.02420000 0.02420000 -0.03213500 +Si 1.26396000 6.80396000 11.19665000 0.03179000 0.03179000 0.03427200 +Si 1.32292000 6.86292000 6.30131000 -0.04196800 -0.04196800 0.02286700 +Si 1.26919000 6.80919000 1.40486000 -0.01333700 -0.01333700 0.05520500 +Si 10.96447000 5.42447000 9.97962000 -0.02058600 -0.02058600 -0.06073700 +Si 11.01783000 5.47783000 5.08404000 -0.03943200 -0.03943200 -0.03403300 +Si 1.29713000 4.06713000 8.74826000 0.00321900 0.00321900 0.01434400 +Si 1.30136000 9.61136000 3.86049000 -0.03399900 -0.03399900 -0.01819100 +Si 6.83713000 9.60713000 8.74826000 0.00321900 0.00321900 0.01434400 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.844442368" Properties=species:S:1:pos:R:3:forces:R:3 magmom=-1e-06 stress="-0.05467046445619936 0.0003543804051493996 5.167969556231337e-06 0.0003543804051493996 -0.05467046445619936 5.167969556231337e-06 5.167969556231337e-06 5.167969556231337e-06 -0.0824239464523336" free_energy=-777.47084791 energy=-777.46967551 pbc="T T T" +Ge 10.95958000 2.64958000 12.48826000 0.01477700 0.01477700 -0.00033100 +Ge 5.37679000 5.37679000 20.64539000 0.01427600 0.01427600 0.08887600 +Ge 5.37958000 5.37958000 15.21402000 0.01379400 0.01379400 0.02764100 +Ge 9.53469000 3.99469000 22.01401000 0.01236700 0.01236700 -0.00625000 +Ge 9.53186000 3.99186000 16.58139000 0.01194200 0.01194200 -0.05874700 +Ge 8.14679000 2.60679000 20.64539000 0.01427600 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1.20322000 9.51322000 19.28961000 0.03242600 0.03242600 0.08570500 +Ge 1.26477000 9.57477000 13.85842000 -0.03005000 -0.03005000 -0.03594400 +Ge 10.95980000 8.18980000 23.37481000 -0.03237100 -0.03237100 -0.02490400 +Ge 10.89830000 8.12830000 17.93947000 0.03072600 0.03072600 -0.11215700 +Ge 2.64980000 10.95980000 23.37481000 -0.03237100 -0.03237100 -0.02490400 +Si 9.57294000 4.03294000 11.19016000 -0.01291800 -0.01291800 0.11512800 +Si 5.44311000 2.67311000 2.62689000 -0.02026000 -0.02026000 0.06505300 +Si 9.59823000 1.28823000 8.75777000 -0.02257800 -0.02257800 -0.09264900 +Si 9.59936000 1.28936000 3.85505000 -0.00451200 -0.00451200 0.00044800 +Si 8.21424000 10.98424000 7.53247000 -0.00157100 -0.00157100 -0.04161100 +Si 8.21311000 10.98311000 2.62689000 -0.02026000 -0.02026000 0.06505300 +Si 9.60964000 4.06964000 6.30537000 -0.02389400 -0.02389400 0.01580300 +Si 5.45474000 10.99474000 5.08030000 -0.02613600 -0.02613600 -0.00200500 +Si 8.18887000 2.64887000 9.97357000 0.02786400 0.02786400 0.03221200 +Si 8.22474000 2.68474000 5.08030000 -0.02613600 -0.02613600 -0.00200500 +Si 8.18786000 2.64786000 0.18991000 -0.01001900 -0.01001900 -0.05911700 +Si 6.80294000 1.26294000 11.19016000 -0.01291800 -0.01291800 0.11512800 +Si 6.83964000 1.29964000 6.30537000 -0.02389400 -0.02389400 0.01580300 +Si 6.80401000 1.26400000 1.40474000 0.02525100 0.02525100 0.03997900 +Si 5.41887000 10.95887000 9.97357000 0.02786400 0.02786400 0.03221200 +Si 5.44424000 2.67424000 7.53247000 -0.00157100 -0.00157100 -0.04161100 +Si 9.57400000 4.03401000 1.40474000 0.02525100 0.02525100 0.03997900 +Si 6.82936000 4.05936000 3.85505000 -0.00451200 -0.00451200 0.00044800 +Si 5.44424000 8.21424000 7.53247000 -0.00157100 -0.00157100 -0.04161100 +Si 5.41786000 5.41786000 0.18991000 -0.01001900 -0.01001900 -0.05911700 +Si 5.41786000 10.95786000 0.18991000 -0.01001900 -0.01001900 -0.05911700 +Si 5.44311000 8.21311000 2.62689000 -0.02026000 -0.02026000 0.06505300 +Si 9.59823000 6.82823000 8.75777000 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5.08030000 -0.02613600 -0.02613600 -0.00200500 +Si 6.82823000 4.05823000 8.75777000 -0.02257800 -0.02257800 -0.09264900 +Si 1.28823000 9.59823000 8.75777000 -0.02257800 -0.02257800 -0.09264900 +Si 10.95786000 5.41786000 0.18991000 -0.01001900 -0.01001900 -0.05911700 +Si 10.98424000 8.21424000 7.53247000 -0.00157100 -0.00157100 -0.04161100 +Si 4.05936000 1.28936000 3.85505000 -0.00451200 -0.00451200 0.00044800 +Si 2.67424000 10.98424000 7.53247000 -0.00157100 -0.00157100 -0.04161100 +Si 2.67311000 10.98311000 2.62689000 -0.02026000 -0.02026000 0.06505300 +Si 4.03294000 4.03294000 11.19016000 -0.01291800 -0.01291800 0.11512800 +Si 4.06964000 4.06964000 6.30537000 -0.02389400 -0.02389400 0.01580300 +Si 4.03400000 4.03400000 1.40474000 0.02525100 0.02525100 0.03997900 +Si 2.64887000 2.64887000 9.97357000 0.02786400 0.02786400 0.03221200 +Si 4.05823000 1.28823000 8.75777000 -0.02257800 -0.02257800 -0.09264900 +Si 2.68474000 2.68474000 5.08030000 -0.02613600 -0.02613600 -0.00200500 +Si 1.26294000 1.26294000 11.19016000 -0.01291800 -0.01291800 0.11512800 +Si 1.29964000 1.29964000 6.30537000 -0.02389400 -0.02389400 0.01580300 +Si 1.26401000 1.26400000 1.40474000 0.02525100 0.02525100 0.03997900 +Si 10.95887000 10.95887000 9.97357000 0.02786400 0.02786400 0.03221200 +Si 10.99474000 10.99474000 5.08030000 -0.02613600 -0.02613600 -0.00200500 +Si 10.95786000 10.95786000 0.18991000 -0.01001900 -0.01001900 -0.05911700 +Si 6.82936000 9.59936000 3.85505000 -0.00451200 -0.00451200 0.00044800 +Si 2.64786000 2.64786000 0.18991000 -0.01001900 -0.01001900 -0.05911700 +Si 10.98311000 2.67311000 2.62689000 -0.02026000 -0.02026000 0.06505300 +Si 10.98424000 2.67424000 7.53247000 -0.00157100 -0.00157100 -0.04161100 +Si 1.28936000 4.05936000 3.85505000 -0.00451200 -0.00451200 0.00044800 +Si 10.98311000 8.21311000 2.62689000 -0.02026000 -0.02026000 0.06505300 +Si 4.05823000 6.82823000 8.75777000 -0.02257800 -0.02257800 -0.09264900 +Si 4.05936000 6.82936000 3.85505000 -0.00451200 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-0.02257800 -0.02257800 -0.09264900 +Si 1.28936000 9.59936000 3.85505000 -0.00451200 -0.00451200 0.00044800 +Si 6.82823000 9.59823000 8.75777000 -0.02257800 -0.02257800 -0.09264900 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.844442368" Properties=species:S:1:pos:R:3:forces:R:3 magmom=-3e-07 stress="-0.054707177012877806 0.001526186294479226 7.183977003891629e-06 0.001526186294479226 -0.054707177012877806 7.183977003891629e-06 7.183977003891629e-06 7.183977003891629e-06 -0.08243358334242397" free_energy=-777.50719923 energy=-777.5071854 pbc="T T T" +Ge 10.96324000 2.65324000 12.48571000 -0.02618500 -0.02618500 0.05390800 +Ge 5.38474000 5.38474000 20.64421000 0.01546000 0.01546000 0.10809400 +Ge 5.38726000 5.38726000 15.21556000 0.00547000 0.00547000 0.00093600 +Ge 9.54226000 4.00226000 22.01359000 0.00627400 0.00627400 0.00442800 +Ge 9.53970000 3.99970000 16.58333000 0.01602800 0.01602800 -0.08966900 +Ge 8.15474000 2.61473000 20.64421000 0.01546000 0.01546000 0.10809400 +Ge 8.15726000 2.61726000 15.21556000 0.00547000 0.00547000 0.00093600 +Ge 9.57829000 6.80829000 24.74458000 -0.02892600 -0.02892600 -0.07975400 +Ge 6.76970000 6.76970000 16.58333000 0.01602800 0.01602800 -0.08966900 +Ge 9.52215000 6.75215000 19.29475000 0.02635300 0.02635300 -0.02079300 +Ge 8.18958000 5.41958000 23.37285000 0.00576800 0.00576800 -0.00538000 +Ge 8.13719000 5.36719000 17.93319000 0.02557600 0.02557600 0.01888800 +Ge 8.19324000 5.42324000 12.48571000 -0.02618500 -0.02618500 0.05390800 +Ge 6.80829000 4.03829000 24.74458000 -0.02892600 -0.02892600 -0.07975400 +Ge 6.75215000 3.98215000 19.29475000 0.02635300 0.02635300 -0.02079300 +Ge 6.80474000 4.03474000 13.85871000 0.00321100 0.00321100 -0.03012400 +Ge 5.41958000 2.64958000 23.37285000 0.00576800 0.00576800 -0.00538000 +Ge 9.57474000 6.80474000 13.85871000 0.00321100 0.00321100 -0.03012400 +Ge 6.77226000 6.77226000 22.01359000 0.00627400 0.00627400 0.00442800 +Ge 5.42324000 8.19324000 12.48571000 -0.02618500 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24.74458000 -0.02892600 -0.02892600 -0.07975400 +Ge 4.03474000 6.80474000 13.85871000 0.00321100 0.00321100 -0.03012400 +Ge 10.92474000 5.38474000 20.64421000 0.01546000 0.01546000 0.10809400 +Ge 2.64958000 5.41958000 23.37285000 0.00576800 0.00576800 -0.00538000 +Ge 2.65324000 5.42324000 12.48571000 -0.02618500 -0.02618500 0.05390800 +Ge 1.26829000 4.03829000 24.74458000 -0.02892600 -0.02892600 -0.07975400 +Ge 1.21215000 3.98215000 19.29475000 0.02635300 0.02635300 -0.02079300 +Ge 1.26474000 4.03474000 13.85871000 0.00321100 0.00321100 -0.03012400 +Ge 10.95958000 2.64958000 23.37285000 0.00576800 0.00576800 -0.00538000 +Ge 10.90719000 2.59719000 17.93319000 0.02557600 0.02557600 0.01888800 +Ge 1.23226000 1.23226000 22.01359000 0.00627400 0.00627400 0.00442800 +Ge 2.59719000 5.36719000 17.93319000 0.02557600 0.02557600 0.01888800 +Ge 1.22970000 6.76970000 16.58333000 0.01602800 0.01602800 -0.08966900 +Ge 3.98215000 6.75215000 19.29475000 0.02635300 0.02635300 -0.02079300 +Ge 10.96324000 8.19324000 12.48571000 -0.02618500 -0.02618500 0.05390800 +Ge 1.23226000 6.77226000 22.01359000 0.00627400 0.00627400 0.00442800 +Ge 10.92726000 10.92726000 15.21556000 0.00547000 0.00547000 0.00093600 +Ge 4.00226000 9.54226000 22.01359000 0.00627400 0.00627400 0.00442800 +Ge 3.99970000 9.53970000 16.58333000 0.01602800 0.01602800 -0.08966900 +Ge 2.61474000 8.15473000 20.64421000 0.01546000 0.01546000 0.10809400 +Ge 2.61726000 8.15726000 15.21556000 0.00547000 0.00547000 0.00093600 +Ge 3.98215000 1.21215000 19.29475000 0.02635300 0.02635300 -0.02079300 +Ge 4.03474000 1.26474000 13.85871000 0.00321100 0.00321100 -0.03012400 +Ge 4.03829000 1.26829000 24.74458000 -0.02892600 -0.02892600 -0.07975400 +Ge 10.92474000 10.92474000 20.64421000 0.01546000 0.01546000 0.10809400 +Ge 2.59719000 10.90719000 17.93319000 0.02557600 0.02557600 0.01888800 +Ge 2.65324000 10.96324000 12.48571000 -0.02618500 -0.02618500 0.05390800 +Ge 1.26829000 9.57829000 24.74458000 -0.02892600 -0.02892600 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4.05088000 8.75483000 -0.00780100 -0.00780100 -0.03255900 +Si 1.28184000 9.59184000 3.85188000 -0.00707200 -0.00707200 0.04489200 +Si 6.82088000 9.59088000 8.75483000 -0.00780100 -0.00780100 -0.03255900 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.844442368" Properties=species:S:1:pos:R:3:forces:R:3 magmom=1e-07 stress="-0.054695474183266785 0.000627777229390464 -5.529977085532567e-06 0.000627777229390464 -0.054695474183266785 -5.529977085532567e-06 -5.529977085532567e-06 -5.529977085532567e-06 -0.08248052573255975" free_energy=-777.54382133 energy=-777.54315654 pbc="T T T" +Ge 10.96353000 2.65353000 12.48930000 -0.01917000 -0.01917000 0.03799100 +Ge 5.39286000 5.39286000 20.65441000 0.00518300 0.00518300 -0.03438900 +Ge 5.39414000 5.39414000 15.21694000 0.01141100 0.01141100 -0.07160300 +Ge 9.54916000 4.00916000 22.01362000 0.01179700 0.01179700 0.04081200 +Ge 9.54780000 4.00780000 16.57560000 0.00600500 0.00600500 0.01239600 +Ge 8.16286000 2.62286000 20.65441000 0.00518300 0.00518300 -0.03438900 +Ge 8.16414000 2.62414000 15.21694000 0.01141100 0.01141100 -0.07160300 +Ge 9.57845000 6.80845000 24.73754000 -0.01928700 -0.01928700 -0.01146100 +Ge 6.77780000 6.77780000 16.57560000 0.00600500 0.00600500 0.01239600 +Ge 9.53711000 6.76711000 19.29674000 0.01833900 0.01833900 -0.02073300 +Ge 8.19117000 5.42117000 23.37042000 -0.00183400 -0.00183400 0.00275000 +Ge 8.15207000 5.38207000 17.93035000 0.01929100 0.01929100 0.04790300 +Ge 8.19353000 5.42353000 12.48930000 -0.01917000 -0.01917000 0.03799100 +Ge 6.80845000 4.03845000 24.73754000 -0.01928700 -0.01928700 -0.01146100 +Ge 6.76711000 3.99711000 19.29674000 0.01833900 0.01833900 -0.02073300 +Ge 6.80625000 4.03625000 13.85737000 -0.00240100 -0.00240100 0.01380600 +Ge 5.42117000 2.65117000 23.37042000 -0.00183400 -0.00183400 0.00275000 +Ge 9.57625000 6.80625000 13.85737000 -0.00240100 -0.00240100 0.01380600 +Ge 6.77916000 6.77916000 22.01362000 0.01179700 0.01179700 0.04081200 +Ge 5.42353000 8.19353000 12.48929000 -0.01917000 -0.01917000 0.03799100 +Ge 5.38207000 8.15207000 17.93035000 0.01929100 0.01929100 0.04790300 +Ge 6.77780000 1.23780000 16.57560000 0.00600500 0.00600500 0.01239600 +Ge 5.39286000 10.93286000 20.65441000 0.00518300 0.00518300 -0.03438900 +Ge 5.39415000 10.93415000 15.21694000 0.01141100 0.01141100 -0.07160300 +Ge 9.54915000 9.54916000 22.01362000 0.01179700 0.01179700 0.04081200 +Ge 9.54780000 9.54780000 16.57560000 0.00600500 0.00600500 0.01239600 +Ge 8.16286000 8.16286000 20.65441000 0.00518300 0.00518300 -0.03438900 +Ge 8.16414000 8.16415000 15.21694000 0.01141100 0.01141100 -0.07160300 +Ge 9.57845000 1.26845000 24.73754000 -0.01928700 -0.01928700 -0.01146100 +Ge 9.53711000 1.22711000 19.29674000 0.01833900 0.01833900 -0.02073300 +Ge 9.57625000 1.26625000 13.85737000 -0.00240100 -0.00240100 0.01380600 +Ge 8.19117000 10.96117000 23.37042000 -0.00183400 -0.00183400 0.00275000 +Ge 8.15207000 10.92207000 17.93035000 0.01929100 0.01929100 0.04790300 +Ge 8.19353000 10.96353000 12.48930000 -0.01917000 -0.01917000 0.03799100 +Ge 6.80845000 9.57845000 24.73754000 -0.01928700 -0.01928700 -0.01146100 +Ge 6.76711000 9.53711000 19.29674000 0.01833900 0.01833900 -0.02073300 +Ge 6.80625000 9.57625000 13.85737000 -0.00240100 -0.00240100 0.01380600 +Ge 5.42117000 8.19117000 23.37042000 -0.00183400 -0.00183400 0.00275000 +Ge 5.38207000 2.61207000 17.93035000 0.01929100 0.01929100 0.04790300 +Ge 5.42353000 2.65353000 12.48930000 -0.01917000 -0.01917000 0.03799100 +Ge 6.77915000 1.23915000 22.01362000 0.01179700 0.01179700 0.04081200 +Ge 1.23780000 1.23780000 16.57560000 0.00600500 0.00600500 0.01239600 +Ge 10.93414000 5.39414000 15.21694000 0.01141100 0.01141100 -0.07160300 +Ge 4.00915000 4.00916000 22.01362000 0.01179700 0.01179700 0.04081200 +Ge 4.00780000 4.00780000 16.57560000 0.00600500 0.00600500 0.01239600 +Ge 2.62286000 2.62286000 20.65441000 0.00518300 0.00518300 -0.03438900 +Ge 2.62415000 2.62414000 15.21694000 0.01141100 0.01141100 -0.07160300 +Ge 4.03845000 6.80845000 24.73754000 -0.01928700 -0.01928700 -0.01146100 +Ge 4.03625000 6.80625000 13.85737000 -0.00240100 -0.00240100 0.01380600 +Ge 10.93286000 5.39286000 20.65441000 0.00518300 0.00518300 -0.03438900 +Ge 2.65117000 5.42117000 23.37042000 -0.00183400 -0.00183400 0.00275000 +Ge 2.65353000 5.42353000 12.48930000 -0.01917000 -0.01917000 0.03799100 +Ge 1.26845000 4.03845000 24.73754000 -0.01928700 -0.01928700 -0.01146100 +Ge 1.22711000 3.99711000 19.29674000 0.01833900 0.01833900 -0.02073300 +Ge 1.26625000 4.03625000 13.85737000 -0.00240100 -0.00240100 0.01380600 +Ge 10.96117000 2.65117000 23.37042000 -0.00183400 -0.00183400 0.00275000 +Ge 10.92207000 2.61207000 17.93035000 0.01929100 0.01929100 0.04790300 +Ge 1.23916000 1.23915000 22.01362000 0.01179700 0.01179700 0.04081200 +Ge 2.61207000 5.38207000 17.93035000 0.01929100 0.01929100 0.04790300 +Ge 1.23780000 6.77780000 16.57560000 0.00600500 0.00600500 0.01239600 +Ge 3.99711000 6.76711000 19.29674000 0.01833900 0.01833900 -0.02073300 +Ge 10.96353000 8.19353000 12.48930000 -0.01917000 -0.01917000 0.03799100 +Ge 1.23916000 6.77916000 22.01363000 0.01179700 0.01179700 0.04081200 +Ge 10.93414000 10.93415000 15.21694000 0.01141100 0.01141100 -0.07160300 +Ge 4.00915000 9.54915000 22.01362000 0.01179700 0.01179700 0.04081200 +Ge 4.00780000 9.54780000 16.57560000 0.00600500 0.00600500 0.01239600 +Ge 2.62286000 8.16286000 20.65441000 0.00518300 0.00518300 -0.03438900 +Ge 2.62415000 8.16414000 15.21694000 0.01141100 0.01141100 -0.07160300 +Ge 3.99711000 1.22711000 19.29674000 0.01833900 0.01833900 -0.02073300 +Ge 4.03625000 1.26625000 13.85737000 -0.00240100 -0.00240100 0.01380600 +Ge 4.03845000 1.26845000 24.73754000 -0.01928700 -0.01928700 -0.01146100 +Ge 10.93286000 10.93286000 20.65441000 0.00518300 0.00518300 -0.03438900 +Ge 2.61207000 10.92207000 17.93035000 0.01929100 0.01929100 0.04790300 +Ge 2.65353000 10.96353000 12.48929000 -0.01917000 -0.01917000 0.03799100 +Ge 1.26845000 9.57845000 24.73754000 -0.01928700 -0.01928700 -0.01146100 +Ge 1.22711000 9.53711000 19.29674000 0.01833900 0.01833900 -0.02073300 +Ge 1.26625000 9.57625000 13.85737000 -0.00240100 -0.00240100 0.01380600 +Ge 10.96117000 8.19117000 23.37042000 -0.00183400 -0.00183400 0.00275000 +Ge 10.92207000 8.15207000 17.93035000 0.01929100 0.01929100 0.04790300 +Ge 2.65117000 10.96117000 23.37042000 -0.00183400 -0.00183400 0.00275000 +Si 9.57097000 4.03097000 11.19992000 0.01224900 0.01224900 -0.00856400 +Si 5.43145000 2.66145000 2.63136000 -0.00476000 -0.00476000 0.00105500 +Si 9.58648000 1.27648000 8.75119000 -0.00432200 -0.00432200 0.02719900 +Si 9.58740000 1.27740000 3.85305000 -0.01255600 -0.01255600 0.05603700 +Si 8.20248000 10.97248000 7.53084000 -0.01309800 -0.01309800 -0.04024800 +Si 8.20145000 10.97145000 2.63136000 -0.00476000 -0.00476000 0.00105500 +Si 9.58447000 4.04447000 6.30780000 -0.00467300 -0.00467300 -0.04886300 +Si 5.42941000 10.96941000 5.07922000 -0.00315800 -0.00315800 0.02111600 +Si 8.18773000 2.64774000 9.97694000 -0.00550800 -0.00550800 0.00660700 +Si 8.19941000 2.65942000 5.07922000 -0.00315800 -0.00315800 0.02111600 +Si 8.18614000 2.64614000 0.18459000 0.01009100 0.01009100 -0.00951400 +Si 6.80097000 1.26097000 11.19992000 0.01224900 0.01224900 -0.00856400 +Si 6.81447000 1.27447000 6.30780000 -0.00467300 -0.00467300 -0.04886300 +Si 6.80275000 1.26274000 1.40754000 -0.00359700 -0.00359700 -0.02229600 +Si 5.41773000 10.95774000 9.97694000 -0.00550800 -0.00550800 0.00660700 +Si 5.43248000 2.66248000 7.53084000 -0.01309800 -0.01309800 -0.04024800 +Si 9.57274000 4.03274000 1.40754000 -0.00359700 -0.00359700 -0.02229600 +Si 6.81740000 4.04740000 3.85305000 -0.01255600 -0.01255600 0.05603700 +Si 5.43248000 8.20248000 7.53084000 -0.01309800 -0.01309800 -0.04024800 +Si 5.41613000 5.41613000 0.18459000 0.01009100 0.01009100 -0.00951400 +Si 5.41613000 10.95613000 0.18459000 0.01009100 0.01009100 -0.00951400 +Si 5.43145000 8.20145000 2.63136000 -0.00476000 -0.00476000 0.00105500 +Si 9.58648000 6.81648000 8.75119000 -0.00432200 -0.00432200 0.02719900 +Si 9.58740000 6.81740000 3.85305000 -0.01255600 -0.01255600 0.05603700 +Si 8.20248000 5.43248000 7.53084000 -0.01309800 -0.01309800 -0.04024800 +Si 8.20145000 5.43145000 2.63136000 -0.00476000 -0.00476000 0.00105500 +Si 9.57097000 9.57097000 11.19992000 0.01224900 0.01224900 -0.00856400 +Si 9.58447000 9.58447000 6.30780000 -0.00467300 -0.00467300 -0.04886300 +Si 9.57274000 9.57274000 1.40755000 -0.00359700 -0.00359700 -0.02229600 +Si 8.18774000 8.18774000 9.97694000 -0.00550800 -0.00550800 0.00660700 +Si 8.19942000 8.19941000 5.07922000 -0.00315800 -0.00315800 0.02111600 +Si 8.18613000 8.18613000 0.18459000 0.01009100 0.01009100 -0.00951400 +Si 6.80097000 6.80097000 11.19992000 0.01224900 0.01224900 -0.00856400 +Si 6.81447000 6.81447000 6.30780000 -0.00467300 -0.00467300 -0.04886300 +Si 6.80274000 6.80274000 1.40754000 -0.00359700 -0.00359700 -0.02229600 +Si 5.41773000 5.41773000 9.97694000 -0.00550800 -0.00550800 0.00660700 +Si 5.42941000 5.42941000 5.07922000 -0.00315800 -0.00315800 0.02111600 +Si 6.81648000 4.04648000 8.75119000 -0.00432200 -0.00432200 0.02719900 +Si 1.27648000 9.58648000 8.75119000 -0.00432200 -0.00432200 0.02719900 +Si 10.95614000 5.41613000 0.18459000 0.01009100 0.01009100 -0.00951400 +Si 10.97248000 8.20248000 7.53084000 -0.01309800 -0.01309800 -0.04024800 +Si 4.04740000 1.27740000 3.85305000 -0.01255600 -0.01255600 0.05603700 +Si 2.66248000 10.97248000 7.53084000 -0.01309800 -0.01309800 -0.04024800 +Si 2.66145000 10.97145000 2.63136000 -0.00476000 -0.00476000 0.00105500 +Si 4.03097000 4.03097000 11.19992000 0.01224900 0.01224900 -0.00856400 +Si 4.04447000 4.04447000 6.30780000 -0.00467300 -0.00467300 -0.04886300 +Si 4.03274000 4.03274000 1.40755000 -0.00359700 -0.00359700 -0.02229600 +Si 2.64773000 2.64774000 9.97694000 -0.00550800 -0.00550800 0.00660700 +Si 4.04648000 1.27648000 8.75119000 -0.00432200 -0.00432200 0.02719900 +Si 2.65941000 2.65942000 5.07922000 -0.00315800 -0.00315800 0.02111600 +Si 1.26097000 1.26097000 11.19992000 0.01224900 0.01224900 -0.00856400 +Si 1.27447000 1.27447000 6.30780000 -0.00467300 -0.00467300 -0.04886300 +Si 1.26274000 1.26274000 1.40754000 -0.00359700 -0.00359700 -0.02229600 +Si 10.95774000 10.95774000 9.97694000 -0.00550800 -0.00550800 0.00660700 +Si 10.96941000 10.96941000 5.07922000 -0.00315800 -0.00315800 0.02111600 +Si 10.95613000 10.95613000 0.18459000 0.01009100 0.01009100 -0.00951400 +Si 6.81740000 9.58740000 3.85305000 -0.01255600 -0.01255600 0.05603700 +Si 2.64613000 2.64613000 0.18459000 0.01009100 0.01009100 -0.00951400 +Si 10.97145000 2.66145000 2.63136000 -0.00476000 -0.00476000 0.00105500 +Si 10.97248000 2.66248000 7.53084000 -0.01309800 -0.01309800 -0.04024800 +Si 1.27740000 4.04740000 3.85305000 -0.01255600 -0.01255600 0.05603700 +Si 10.97145000 8.20145000 2.63136000 -0.00476000 -0.00476000 0.00105500 +Si 4.04648000 6.81648000 8.75119000 -0.00432200 -0.00432200 0.02719900 +Si 4.04740000 6.81740000 3.85305000 -0.01255600 -0.01255600 0.05603700 +Si 2.66248000 5.43248000 7.53084000 -0.01309800 -0.01309800 -0.04024800 +Si 2.66145000 5.43145000 2.63136000 -0.00476000 -0.00476000 0.00105500 +Si 4.03097000 9.57097000 11.19992000 0.01224900 0.01224900 -0.00856400 +Si 4.04447000 9.58447000 6.30780000 -0.00467300 -0.00467300 -0.04886300 +Si 4.03274000 9.57274000 1.40755000 -0.00359700 -0.00359700 -0.02229600 +Si 2.64773000 8.18774000 9.97694000 -0.00550800 -0.00550800 0.00660700 +Si 2.65941000 8.19941000 5.07922000 -0.00315800 -0.00315800 0.02111600 +Si 2.64613000 8.18613000 0.18459000 0.01009100 0.01009100 -0.00951400 +Si 1.26097000 6.80097000 11.19992000 0.01224900 0.01224900 -0.00856400 +Si 1.27447000 6.81447000 6.30780000 -0.00467300 -0.00467300 -0.04886300 +Si 1.26274000 6.80274000 1.40754000 -0.00359700 -0.00359700 -0.02229600 +Si 10.95774000 5.41774000 9.97694000 -0.00550800 -0.00550800 0.00660700 +Si 10.96941000 5.42941000 5.07922000 -0.00315800 -0.00315800 0.02111600 +Si 1.27648000 4.04648000 8.75119000 -0.00432200 -0.00432200 0.02719900 +Si 1.27740000 9.58740000 3.85305000 -0.01255600 -0.01255600 0.05603700 +Si 6.81648000 9.58648000 8.75119000 -0.00432200 -0.00432200 0.02719900 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.844442368" Properties=species:S:1:pos:R:3:forces:R:3 magmom=3e-07 stress="-0.054690381111820056 2.0472149932897087e-06 -1.0261041002952077e-05 2.0472149932897087e-06 -0.054690381111820056 -1.0261041002952077e-05 -1.0261041002952077e-05 -1.0261041002952077e-05 -0.08249113629807374" free_energy=-777.54748493 energy=-777.54611534 pbc="T T T" +Ge 10.96301000 2.65301000 12.49131000 -0.00448100 -0.00448100 0.02958100 +Ge 5.39516000 5.39516000 20.65826000 0.00077100 0.00077100 -0.06817500 +Ge 5.39599000 5.39599000 15.21695000 0.01509900 0.01509900 -0.06839100 +Ge 9.55103000 4.01103000 22.01383000 0.01469100 0.01469100 0.02944500 +Ge 9.55012000 4.01012000 16.57242000 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22.01383000 0.01469100 0.01469100 0.02944500 +Ge 5.42301000 8.19301000 12.49131000 -0.00448100 -0.00448100 0.02958100 +Ge 5.38624000 8.15624000 17.93090000 0.01787500 0.01787500 0.04900000 +Ge 6.78012000 1.24012000 16.57242000 0.00085200 0.00085200 0.03530900 +Ge 5.39516000 10.93516000 20.65826000 0.00077100 0.00077100 -0.06817500 +Ge 5.39599000 10.93599000 15.21695000 0.01509900 0.01509900 -0.06839100 +Ge 9.55103000 9.55103000 22.01383000 0.01469100 0.01469100 0.02944500 +Ge 9.55012000 9.55012000 16.57242000 0.00085200 0.00085200 0.03530900 +Ge 8.16516000 8.16516000 20.65826000 0.00077100 0.00077100 -0.06817500 +Ge 8.16599000 8.16599000 15.21695000 0.01509900 0.01509900 -0.06839100 +Ge 9.57783000 1.26784000 24.73460000 -0.00208300 -0.00208300 0.00981800 +Ge 9.54131000 1.23131000 19.29614000 0.01632400 0.01632400 -0.01593800 +Ge 9.57695000 1.26695000 13.85668000 -0.01458400 -0.01458400 0.01320700 +Ge 8.19196000 10.96196000 23.36989000 -0.01633200 -0.01633200 0.01951300 +Ge 8.15624000 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0.00131400 0.00890400 +Si 5.42279000 10.96279000 5.08136000 -0.00044200 -0.00044200 -0.00821500 +Si 8.18683000 2.64683000 9.97883000 0.00980800 0.00980800 -0.00361800 +Si 8.19279000 2.65279000 5.08136000 -0.00044200 -0.00044200 -0.00821500 +Si 8.18667000 2.64667000 0.18292000 -0.00511000 -0.00511000 -0.01323400 +Si 6.80167000 1.26167000 11.20087000 -0.00734900 -0.00734900 0.01730500 +Si 6.80773000 1.26773000 6.30322000 0.00131400 0.00131400 0.00890400 +Si 6.80200000 1.26200000 1.40558000 0.00740800 0.00740800 0.00185000 +Si 5.41683000 10.95683000 9.97883000 0.00980800 0.00980800 -0.00361800 +Si 5.42824000 2.65824000 7.52681000 -0.00363900 -0.00363900 0.00346900 +Si 9.57200000 4.03200000 1.40559000 0.00740800 0.00740800 0.00185000 +Si 6.81317000 4.04317000 3.85778000 -0.00320100 -0.00320100 -0.00208700 +Si 5.42824000 8.19824000 7.52681000 -0.00363900 -0.00363900 0.00346900 +Si 5.41667000 5.41667000 0.18293000 -0.00511000 -0.00511000 -0.01323400 +Si 5.41667000 10.95667000 0.18293000 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1.40558000 0.00740800 0.00740800 0.00185000 +Si 5.41683000 5.41683000 9.97883000 0.00980800 0.00980800 -0.00361800 +Si 5.42279000 5.42279000 5.08136000 -0.00044200 -0.00044200 -0.00821500 +Si 6.81313000 4.04313000 8.75195000 -0.01219300 -0.01219300 -0.00788400 +Si 1.27313000 9.58313000 8.75195000 -0.01219300 -0.01219300 -0.00788400 +Si 10.95667000 5.41667000 0.18292000 -0.00511000 -0.00511000 -0.01323400 +Si 10.96824000 8.19824000 7.52681000 -0.00363900 -0.00363900 0.00346900 +Si 4.04317000 1.27317000 3.85778000 -0.00320100 -0.00320100 -0.00208700 +Si 2.65824000 10.96824000 7.52681000 -0.00363900 -0.00363900 0.00346900 +Si 2.65808000 10.96808000 2.63289000 -0.01234800 -0.01234800 0.00199900 +Si 4.03167000 4.03167000 11.20087000 -0.00734900 -0.00734900 0.01730500 +Si 4.03773000 4.03773000 6.30322000 0.00131400 0.00131400 0.00890400 +Si 4.03200000 4.03200000 1.40559000 0.00740800 0.00740800 0.00185000 +Si 2.64683000 2.64683000 9.97883000 0.00980800 0.00980800 -0.00361800 +Si 4.04313000 1.27313000 8.75195000 -0.01219300 -0.01219300 -0.00788400 +Si 2.65279000 2.65279000 5.08136000 -0.00044200 -0.00044200 -0.00821500 +Si 1.26167000 1.26167000 11.20087000 -0.00734900 -0.00734900 0.01730500 +Si 1.26773000 1.26773000 6.30322000 0.00131400 0.00131400 0.00890400 +Si 1.26200000 1.26200000 1.40558000 0.00740800 0.00740800 0.00185000 +Si 10.95683000 10.95683000 9.97883000 0.00980800 0.00980800 -0.00361800 +Si 10.96279000 10.96279000 5.08136000 -0.00044200 -0.00044200 -0.00821500 +Si 10.95667000 10.95667000 0.18293000 -0.00511000 -0.00511000 -0.01323400 +Si 6.81317000 9.58317000 3.85778000 -0.00320100 -0.00320100 -0.00208700 +Si 2.64667000 2.64667000 0.18293000 -0.00511000 -0.00511000 -0.01323400 +Si 10.96808000 2.65808000 2.63289000 -0.01234800 -0.01234800 0.00199900 +Si 10.96824000 2.65824000 7.52681000 -0.00363900 -0.00363900 0.00346900 +Si 1.27317000 4.04317000 3.85778000 -0.00320100 -0.00320100 -0.00208700 +Si 10.96808000 8.19808000 2.63289000 -0.01234800 -0.01234800 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-0.00065400 -0.00065400 0.00035700 +Si 10.96195000 5.42195000 5.08130000 0.00097000 0.00097000 -0.00876500 +Si 1.27183000 4.04183000 8.75219000 -0.00592800 -0.00592800 -0.01142000 +Si 1.27220000 9.58220000 3.85904000 -0.00791500 -0.00791500 -0.01660400 +Si 6.81183000 9.58183000 8.75219000 -0.00592800 -0.00592800 -0.01142000 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.844442368" Properties=species:S:1:pos:R:3:forces:R:3 magmom=0.0 stress="-0.05469948123212559 0.0009804724270758751 2.197011212310907e-06 0.0009804724270758751 -0.05469948123212559 2.197011212310907e-06 2.197011212310907e-06 2.197011212310907e-06 -0.08252246243237656" free_energy=-777.56111066 energy=-777.56094817 pbc="T T T" +Ge 10.96143000 2.65143000 12.49300000 -0.01581100 -0.01581100 -0.00883600 +Ge 5.39865000 5.39865000 20.65144000 0.00597100 0.00597100 0.02514600 +Ge 5.39967000 5.39967000 15.21154000 0.00721700 0.00721700 0.01932700 +Ge 9.55467000 4.01467000 22.01578000 0.00756600 0.00756600 0.00062800 +Ge 9.55363000 4.01363000 16.57623000 0.00614200 0.00614200 -0.00788500 +Ge 8.16865000 2.62865000 20.65144000 0.00597100 0.00597100 0.02514600 +Ge 8.16967000 2.62967000 15.21154000 0.00721700 0.00721700 0.01932700 +Ge 9.57644000 6.80644000 24.73651000 -0.01718200 -0.01718200 -0.00874400 +Ge 6.78363000 6.78363000 16.57623000 0.00614200 0.00614200 -0.00788500 +Ge 9.54864000 6.77864000 19.29695000 0.01175400 0.01175400 -0.01464900 +Ge 8.18963000 5.41963000 23.37172000 0.00140100 0.00140100 -0.02279500 +Ge 8.16363000 5.39363000 17.93298000 0.01192800 0.01192800 -0.00626900 +Ge 8.19144000 5.42143000 12.49300000 -0.01581100 -0.01581100 -0.00883600 +Ge 6.80644000 4.03644000 24.73651000 -0.01718200 -0.01718200 -0.00874400 +Ge 6.77864000 4.00864000 19.29695000 0.01175400 0.01175400 -0.01464900 +Ge 6.80475000 4.03475000 13.85739000 0.00002100 0.00002100 0.01006000 +Ge 5.41963000 2.64963000 23.37172000 0.00140100 0.00140100 -0.02279500 +Ge 9.57475000 6.80475000 13.85739000 0.00002100 0.00002100 0.01006000 +Ge 6.78467000 6.78467000 22.01578000 0.00756600 0.00756600 0.00062800 +Ge 5.42143000 8.19143000 12.49300000 -0.01581100 -0.01581100 -0.00883600 +Ge 5.39363000 8.16363000 17.93298000 0.01192800 0.01192800 -0.00626900 +Ge 6.78363000 1.24363000 16.57623000 0.00614200 0.00614200 -0.00788500 +Ge 5.39865000 10.93865000 20.65144000 0.00597100 0.00597100 0.02514600 +Ge 5.39967000 10.93967000 15.21154000 0.00721700 0.00721700 0.01932700 +Ge 9.55467000 9.55467000 22.01578000 0.00756600 0.00756600 0.00062800 +Ge 9.55363000 9.55363000 16.57623000 0.00614200 0.00614200 -0.00788500 +Ge 8.16865000 8.16865000 20.65144000 0.00597100 0.00597100 0.02514600 +Ge 8.16967000 8.16967000 15.21154000 0.00721700 0.00721700 0.01932700 +Ge 9.57644000 1.26644000 24.73651000 -0.01718200 -0.01718200 -0.00874400 +Ge 9.54864000 1.23864000 19.29695000 0.01175400 0.01175400 -0.01464900 +Ge 9.57475000 1.26475000 13.85739000 0.00002100 0.00002100 0.01006000 +Ge 8.18963000 10.95963000 23.37172000 0.00140100 0.00140100 -0.02279500 +Ge 8.16363000 10.93363000 17.93298000 0.01192800 0.01192800 -0.00626900 +Ge 8.19143000 10.96143000 12.49300000 -0.01581100 -0.01581100 -0.00883600 +Ge 6.80644000 9.57644000 24.73651000 -0.01718200 -0.01718200 -0.00874400 +Ge 6.77864000 9.54864000 19.29695000 0.01175400 0.01175400 -0.01464900 +Ge 6.80475000 9.57475000 13.85739000 0.00002100 0.00002100 0.01006000 +Ge 5.41963000 8.18963000 23.37172000 0.00140100 0.00140100 -0.02279500 +Ge 5.39363000 2.62363000 17.93298000 0.01192800 0.01192800 -0.00626900 +Ge 5.42144000 2.65143000 12.49300000 -0.01581100 -0.01581100 -0.00883600 +Ge 6.78467000 1.24467000 22.01578000 0.00756600 0.00756600 0.00062800 +Ge 1.24363000 1.24363000 16.57623000 0.00614200 0.00614200 -0.00788500 +Ge 10.93967000 5.39967000 15.21154000 0.00721700 0.00721700 0.01932700 +Ge 4.01467000 4.01467000 22.01578000 0.00756600 0.00756600 0.00062800 +Ge 4.01363000 4.01363000 16.57623000 0.00614200 0.00614200 -0.00788500 +Ge 2.62865000 2.62865000 20.65144000 0.00597100 0.00597100 0.02514600 +Ge 2.62967000 2.62967000 15.21154000 0.00721700 0.00721700 0.01932700 +Ge 4.03644000 6.80644000 24.73651000 -0.01718200 -0.01718200 -0.00874400 +Ge 4.03475000 6.80475000 13.85739000 0.00002100 0.00002100 0.01006000 +Ge 10.93865000 5.39865000 20.65144000 0.00597100 0.00597100 0.02514600 +Ge 2.64963000 5.41963000 23.37172000 0.00140100 0.00140100 -0.02279500 +Ge 2.65143000 5.42143000 12.49300000 -0.01581100 -0.01581100 -0.00883600 +Ge 1.26644000 4.03644000 24.73651000 -0.01718200 -0.01718200 -0.00874400 +Ge 1.23864000 4.00864000 19.29695000 0.01175400 0.01175400 -0.01464900 +Ge 1.26475000 4.03475000 13.85739000 0.00002100 0.00002100 0.01006000 +Ge 10.95963000 2.64963000 23.37172000 0.00140100 0.00140100 -0.02279500 +Ge 10.93363000 2.62363000 17.93298000 0.01192800 0.01192800 -0.00626900 +Ge 1.24467000 1.24467000 22.01578000 0.00756600 0.00756600 0.00062800 +Ge 2.62363000 5.39363000 17.93298000 0.01192800 0.01192800 -0.00626900 +Ge 1.24363000 6.78363000 16.57623000 0.00614200 0.00614200 -0.00788500 +Ge 4.00864000 6.77864000 19.29695000 0.01175400 0.01175400 -0.01464900 +Ge 10.96143000 8.19143000 12.49300000 -0.01581100 -0.01581100 -0.00883600 +Ge 1.24467000 6.78467000 22.01578000 0.00756600 0.00756600 0.00062800 +Ge 10.93967000 10.93967000 15.21154000 0.00721700 0.00721700 0.01932700 +Ge 4.01467000 9.55467000 22.01578000 0.00756600 0.00756600 0.00062800 +Ge 4.01363000 9.55363000 16.57623000 0.00614200 0.00614200 -0.00788500 +Ge 2.62865000 8.16865000 20.65144000 0.00597100 0.00597100 0.02514600 +Ge 2.62967000 8.16967000 15.21154000 0.00721700 0.00721700 0.01932700 +Ge 4.00864000 1.23864000 19.29695000 0.01175400 0.01175400 -0.01464900 +Ge 4.03475000 1.26475000 13.85739000 0.00002100 0.00002100 0.01006000 +Ge 4.03644000 1.26644000 24.73651000 -0.01718200 -0.01718200 -0.00874400 +Ge 10.93865000 10.93865000 20.65144000 0.00597100 0.00597100 0.02514600 +Ge 2.62363000 10.93363000 17.93298000 0.01192800 0.01192800 -0.00626900 +Ge 2.65143000 10.96143000 12.49300000 -0.01581100 -0.01581100 -0.00883600 +Ge 1.26644000 9.57644000 24.73651000 -0.01718200 -0.01718200 -0.00874400 +Ge 1.23864000 9.54864000 19.29695000 0.01175400 0.01175400 -0.01464900 +Ge 1.26475000 9.57475000 13.85739000 0.00002100 0.00002100 0.01006000 +Ge 10.95963000 8.18963000 23.37172000 0.00140100 0.00140100 -0.02279500 +Ge 10.93363000 8.16363000 17.93298000 0.01192800 0.01192800 -0.00626900 +Ge 2.64963000 10.95963000 23.37172000 0.00140100 0.00140100 -0.02279500 +Si 9.57124000 4.03124000 11.20270000 0.01017400 0.01017400 -0.01143500 +Si 5.42591000 2.65591000 2.63306000 -0.00178100 -0.00178100 -0.00020600 +Si 9.58095000 1.27095000 8.75235000 -0.00163200 -0.00163200 -0.01591700 +Si 9.58156000 1.27156000 3.85988000 -0.01098100 -0.01098100 -0.02834300 +Si 8.19661000 10.96661000 7.52575000 -0.01119000 -0.01119000 0.00729000 +Si 8.19591000 10.96591000 2.63306000 -0.00178100 -0.00178100 -0.00020600 +Si 9.57645000 4.03645000 6.30208000 0.00045800 0.00045800 0.02675100 +Si 5.42139000 10.96139000 5.08125000 0.00203500 0.00203500 -0.00713400 +Si 8.18758000 2.64758000 9.97846000 -0.00806700 -0.00806700 0.00573200 +Si 8.19139000 2.65139000 5.08125000 0.00203500 0.00203500 -0.00713400 +Si 8.18638000 2.64638000 0.18075000 0.00844300 0.00844300 0.02533200 +Si 6.80124000 1.26124000 11.20270000 0.01017400 0.01017400 -0.01143500 +Si 6.80645000 1.26645000 6.30208000 0.00045800 0.00045800 0.02675100 +Si 6.80260000 1.26259000 1.40492000 -0.00646800 -0.00646800 0.01194600 +Si 5.41758000 10.95758000 9.97846000 -0.00806700 -0.00806700 0.00573200 +Si 5.42661000 2.65661000 7.52575000 -0.01119000 -0.01119000 0.00729000 +Si 9.57259000 4.03260000 1.40492000 -0.00646800 -0.00646800 0.01194600 +Si 6.81156000 4.04156000 3.85988000 -0.01098100 -0.01098100 -0.02834300 +Si 5.42661000 8.19661000 7.52574000 -0.01119000 -0.01119000 0.00729000 +Si 5.41637000 5.41637000 0.18075000 0.00844300 0.00844300 0.02533200 +Si 5.41637000 10.95637000 0.18075000 0.00844300 0.00844300 0.02533200 +Si 5.42591000 8.19591000 2.63306000 -0.00178100 -0.00178100 -0.00020600 +Si 9.58095000 6.81095000 8.75235000 -0.00163200 -0.00163200 -0.01591700 +Si 9.58156000 6.81156000 3.85988000 -0.01098100 -0.01098100 -0.02834300 +Si 8.19661000 5.42661000 7.52575000 -0.01119000 -0.01119000 0.00729000 +Si 8.19591000 5.42591000 2.63306000 -0.00178100 -0.00178100 -0.00020600 +Si 9.57124000 9.57124000 11.20270000 0.01017400 0.01017400 -0.01143500 +Si 9.57645000 9.57646000 6.30208000 0.00045800 0.00045800 0.02675100 +Si 9.57259000 9.57259000 1.40492000 -0.00646800 -0.00646800 0.01194600 +Si 8.18758000 8.18758000 9.97846000 -0.00806700 -0.00806700 0.00573200 +Si 8.19140000 8.19139000 5.08125000 0.00203500 0.00203500 -0.00713400 +Si 8.18637000 8.18637000 0.18075000 0.00844300 0.00844300 0.02533200 +Si 6.80124000 6.80124000 11.20270000 0.01017400 0.01017400 -0.01143500 +Si 6.80645000 6.80645000 6.30208000 0.00045800 0.00045800 0.02675100 +Si 6.80259000 6.80259000 1.40492000 -0.00646800 -0.00646800 0.01194600 +Si 5.41758000 5.41758000 9.97846000 -0.00806700 -0.00806700 0.00573200 +Si 5.42139000 5.42139000 5.08125000 0.00203500 0.00203500 -0.00713400 +Si 6.81095000 4.04095000 8.75235000 -0.00163200 -0.00163200 -0.01591700 +Si 1.27095000 9.58095000 8.75235000 -0.00163200 -0.00163200 -0.01591700 +Si 10.95638000 5.41637000 0.18075000 0.00844300 0.00844300 0.02533200 +Si 10.96661000 8.19661000 7.52574000 -0.01119000 -0.01119000 0.00729000 +Si 4.04156000 1.27156000 3.85988000 -0.01098100 -0.01098100 -0.02834300 +Si 2.65661000 10.96661000 7.52574000 -0.01119000 -0.01119000 0.00729000 +Si 2.65591000 10.96591000 2.63306000 -0.00178100 -0.00178100 -0.00020600 +Si 4.03124000 4.03124000 11.20270000 0.01017400 0.01017400 -0.01143500 +Si 4.03645000 4.03645000 6.30208000 0.00045800 0.00045800 0.02675100 +Si 4.03259000 4.03259000 1.40492000 -0.00646800 -0.00646800 0.01194600 +Si 2.64758000 2.64758000 9.97846000 -0.00806700 -0.00806700 0.00573200 +Si 4.04095000 1.27095000 8.75235000 -0.00163200 -0.00163200 -0.01591700 +Si 2.65139000 2.65139000 5.08125000 0.00203500 0.00203500 -0.00713400 +Si 1.26124000 1.26124000 11.20270000 0.01017400 0.01017400 -0.01143500 +Si 1.26645000 1.26645000 6.30208000 0.00045800 0.00045800 0.02675100 +Si 1.26260000 1.26259000 1.40492000 -0.00646800 -0.00646800 0.01194600 +Si 10.95758000 10.95758000 9.97846000 -0.00806700 -0.00806700 0.00573200 +Si 10.96139000 10.96139000 5.08125000 0.00203500 0.00203500 -0.00713400 +Si 10.95637000 10.95637000 0.18075000 0.00844300 0.00844300 0.02533200 +Si 6.81156000 9.58156000 3.85988000 -0.01098100 -0.01098100 -0.02834300 +Si 2.64637000 2.64637000 0.18075000 0.00844300 0.00844300 0.02533200 +Si 10.96591000 2.65591000 2.63306000 -0.00178100 -0.00178100 -0.00020600 +Si 10.96661000 2.65661000 7.52574000 -0.01119000 -0.01119000 0.00729000 +Si 1.27156000 4.04156000 3.85988000 -0.01098100 -0.01098100 -0.02834300 +Si 10.96591000 8.19591000 2.63306000 -0.00178100 -0.00178100 -0.00020600 +Si 4.04095000 6.81095000 8.75235000 -0.00163200 -0.00163200 -0.01591700 +Si 4.04156000 6.81156000 3.85988000 -0.01098100 -0.01098100 -0.02834300 +Si 2.65661000 5.42661000 7.52575000 -0.01119000 -0.01119000 0.00729000 +Si 2.65591000 5.42591000 2.63306000 -0.00178100 -0.00178100 -0.00020600 +Si 4.03124000 9.57124000 11.20270000 0.01017400 0.01017400 -0.01143500 +Si 4.03645000 9.57645000 6.30208000 0.00045800 0.00045800 0.02675100 +Si 4.03259000 9.57259000 1.40492000 -0.00646800 -0.00646800 0.01194600 +Si 2.64758000 8.18758000 9.97846000 -0.00806700 -0.00806700 0.00573200 +Si 2.65139000 8.19139000 5.08125000 0.00203500 0.00203500 -0.00713400 +Si 2.64637000 8.18637000 0.18075000 0.00844300 0.00844300 0.02533200 +Si 1.26124000 6.80124000 11.20270000 0.01017400 0.01017400 -0.01143500 +Si 1.26645000 6.80645000 6.30208000 0.00045800 0.00045800 0.02675100 +Si 1.26260000 6.80259000 1.40492000 -0.00646800 -0.00646800 0.01194600 +Si 10.95758000 5.41758000 9.97846000 -0.00806700 -0.00806700 0.00573200 +Si 10.96139000 5.42139000 5.08125000 0.00203500 0.00203500 -0.00713400 +Si 1.27095000 4.04095000 8.75235000 -0.00163200 -0.00163200 -0.01591700 +Si 1.27156000 9.58156000 3.85988000 -0.01098100 -0.01098100 -0.02834300 +Si 6.81095000 9.58095000 8.75235000 -0.00163200 -0.00163200 -0.01591700 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.844442368" Properties=species:S:1:pos:R:3:forces:R:3 magmom=0.0 stress="-0.05470343210740228 0.0011638417236851993 9.237433506307223e-07 0.0011638417236851993 -0.05470343210740228 9.237433506307223e-07 9.237433506307223e-07 9.237433506307223e-07 -0.08251592133081263" free_energy=-777.56400286 energy=-777.56395693 pbc="T T T" +Ge 10.96001000 2.65001000 12.49175000 -0.00635500 -0.00635500 0.01727700 +Ge 5.39997000 5.39998000 20.65104000 0.00503500 0.00503500 0.02851700 +Ge 5.40082000 5.40082000 15.21245000 0.00784700 0.00784700 0.01316900 +Ge 9.55584000 4.01584000 22.01572000 0.00778100 0.00778100 -0.00679000 +Ge 9.55497000 4.01497000 16.57721000 0.00490300 0.00490300 -0.02322000 +Ge 8.16998000 2.62997000 20.65104000 0.00503500 0.00503500 0.02851700 +Ge 8.17082000 2.63083000 15.21245000 0.00784700 0.00784700 0.01316900 +Ge 9.57497000 6.80496000 24.73731000 -0.00639400 -0.00639400 -0.02377900 +Ge 6.78497000 6.78497000 16.57721000 0.00490300 0.00490300 -0.02322000 +Ge 9.55107000 6.78107000 19.29708000 0.01021200 0.01021200 -0.02502900 +Ge 8.18897000 5.41897000 23.37066000 -0.00661000 -0.00661000 -0.00091800 +Ge 8.16606000 5.39606000 17.93183000 0.01041200 0.01041200 0.01899500 +Ge 8.19001000 5.42001000 12.49175000 -0.00635500 -0.00635500 0.01727700 +Ge 6.80497000 4.03496000 24.73731000 -0.00639400 -0.00639400 -0.02377900 +Ge 6.78107000 4.01107000 19.29708000 0.01021200 0.01021200 -0.02502900 +Ge 6.80402000 4.03402000 13.85810000 -0.00672700 -0.00672700 -0.00199900 +Ge 5.41897000 2.64897000 23.37066000 -0.00661000 -0.00661000 -0.00091800 +Ge 9.57402000 6.80402000 13.85811000 -0.00672700 -0.00672700 -0.00199900 +Ge 6.78584000 6.78584000 22.01572000 0.00778100 0.00778100 -0.00679000 +Ge 5.42001000 8.19001000 12.49175000 -0.00635500 -0.00635500 0.01727700 +Ge 5.39606000 8.16606000 17.93183000 0.01041200 0.01041200 0.01899500 +Ge 6.78497000 1.24497000 16.57721000 0.00490300 0.00490300 -0.02322000 +Ge 5.39997000 10.93997000 20.65104000 0.00503500 0.00503500 0.02851700 +Ge 5.40083000 10.94083000 15.21245000 0.00784700 0.00784700 0.01316900 +Ge 9.55584000 9.55584000 22.01572000 0.00778100 0.00778100 -0.00679000 +Ge 9.55497000 9.55497000 16.57721000 0.00490300 0.00490300 -0.02322000 +Ge 8.16997000 8.16997000 20.65104000 0.00503500 0.00503500 0.02851700 +Ge 8.17082000 8.17083000 15.21245000 0.00784700 0.00784700 0.01316900 +Ge 9.57496000 1.26497000 24.73731000 -0.00639400 -0.00639400 -0.02377900 +Ge 9.55107000 1.24107000 19.29708000 0.01021200 0.01021200 -0.02502900 +Ge 9.57402000 1.26402000 13.85810000 -0.00672700 -0.00672700 -0.00199900 +Ge 8.18897000 10.95897000 23.37066000 -0.00661000 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0.00430700 0.00430700 0.00426600 +Si 5.41734000 5.41734000 9.97863000 0.00507500 0.00507500 -0.01287400 +Si 5.42016000 5.42016000 5.08034000 -0.00030500 -0.00030500 0.00791400 +Si 6.80802000 4.03802000 8.75067000 -0.00809900 -0.00809900 0.01447900 +Si 1.26802000 9.57802000 8.75067000 -0.00809900 -0.00809900 0.01447900 +Si 10.95718000 5.41718000 0.18281000 -0.00549600 -0.00549600 0.00546200 +Si 10.96304000 8.19304000 7.52602000 -0.00147100 -0.00147100 0.00753100 +Si 4.03802000 1.26802000 3.85763000 -0.00179100 -0.00179100 0.00282600 +Si 2.65304000 10.96304000 7.52602000 -0.00147100 -0.00147100 0.00753100 +Si 2.65298000 10.96298000 2.63303000 -0.00767100 -0.00767100 -0.00474300 +Si 4.03216000 4.03216000 11.20219000 -0.00610800 -0.00610800 -0.01548500 +Si 4.03513000 4.03513000 6.30448000 0.00047400 0.00047400 -0.01796800 +Si 4.03241000 4.03241000 1.40623000 0.00430700 0.00430700 0.00426600 +Si 2.64733000 2.64734000 9.97863000 0.00507500 0.00507500 -0.01287400 +Si 4.03802000 1.26802000 8.75067000 -0.00809900 -0.00809900 0.01447900 +Si 2.65016000 2.65016000 5.08034000 -0.00030500 -0.00030500 0.00791400 +Si 1.26216000 1.26216000 11.20219000 -0.00610800 -0.00610800 -0.01548500 +Si 1.26513000 1.26513000 6.30448000 0.00047400 0.00047400 -0.01796800 +Si 1.26241000 1.26241000 1.40623000 0.00430700 0.00430700 0.00426600 +Si 10.95734000 10.95734000 9.97863000 0.00507500 0.00507500 -0.01287400 +Si 10.96016000 10.96016000 5.08034000 -0.00030500 -0.00030500 0.00791400 +Si 10.95718000 10.95718000 0.18281000 -0.00549600 -0.00549600 0.00546200 +Si 6.80802000 9.57802000 3.85763000 -0.00179100 -0.00179100 0.00282600 +Si 2.64718000 2.64718000 0.18281000 -0.00549600 -0.00549600 0.00546200 +Si 10.96298000 2.65298000 2.63303000 -0.00767100 -0.00767100 -0.00474300 +Si 10.96304000 2.65304000 7.52602000 -0.00147100 -0.00147100 0.00753100 +Si 1.26802000 4.03802000 3.85763000 -0.00179100 -0.00179100 0.00282600 +Si 10.96298000 8.19298000 2.63304000 -0.00767100 -0.00767100 -0.00474300 +Si 4.03802000 6.80802000 8.75067000 -0.00809900 -0.00809900 0.01447900 +Si 4.03802000 6.80802000 3.85763000 -0.00179100 -0.00179100 0.00282600 +Si 2.65304000 5.42304000 7.52602000 -0.00147100 -0.00147100 0.00753100 +Si 2.65298000 5.42298000 2.63304000 -0.00767100 -0.00767100 -0.00474300 +Si 4.03216000 9.57216000 11.20219000 -0.00610800 -0.00610800 -0.01548500 +Si 4.03513000 9.57513000 6.30448000 0.00047400 0.00047400 -0.01796800 +Si 4.03241000 9.57241000 1.40623000 0.00430700 0.00430700 0.00426600 +Si 2.64733000 8.18734000 9.97863000 0.00507500 0.00507500 -0.01287400 +Si 2.65016000 8.19016000 5.08034000 -0.00030500 -0.00030500 0.00791400 +Si 2.64718000 8.18718000 0.18281000 -0.00549600 -0.00549600 0.00546200 +Si 1.26216000 6.80216000 11.20219000 -0.00610800 -0.00610800 -0.01548500 +Si 1.26513000 6.80513000 6.30448000 0.00047400 0.00047400 -0.01796800 +Si 1.26241000 6.80241000 1.40623000 0.00430700 0.00430700 0.00426600 +Si 10.95734000 5.41734000 9.97863000 0.00507500 0.00507500 -0.01287400 +Si 10.96016000 5.42016000 5.08034000 -0.00030500 -0.00030500 0.00791400 +Si 1.26802000 4.03802000 8.75067000 -0.00809900 -0.00809900 0.01447900 +Si 1.26802000 9.57802000 3.85763000 -0.00179100 -0.00179100 0.00282600 +Si 6.80802000 9.57802000 8.75067000 -0.00809900 -0.00809900 0.01447900 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.844442368" Properties=species:S:1:pos:R:3:forces:R:3 magmom=-1e-07 stress="-0.05471212028810551 0.0007025879577733007 -2.5465357233603695e-06 0.0007025879577733007 -0.05471212028810551 -2.5465357233603695e-06 -2.5465357233603695e-06 -2.5465357233603695e-06 -0.0825061034369576" free_energy=-777.56895592 energy=-777.56858351 pbc="T T T" +Ge 10.95647000 2.64647000 12.49167000 0.00321700 0.00321700 0.01619000 +Ge 5.40371000 5.40371000 20.65259000 0.00665200 0.00665200 -0.01841600 +Ge 5.40445000 5.40445000 15.21549000 0.00351400 0.00351400 -0.02764600 +Ge 9.55947000 4.01947000 22.01447000 0.00332100 0.00332100 0.00652000 +Ge 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16.57676000 0.00656200 0.00656200 0.00081200 +Ge 4.01803000 6.78803000 19.29463000 0.00577500 0.00577500 0.02067600 +Ge 10.95647000 8.18647000 12.49167000 0.00321700 0.00321700 0.01619000 +Ge 1.24947000 6.78947000 22.01447000 0.00332100 0.00332100 0.00652000 +Ge 10.94445000 10.94446000 15.21549000 0.00351400 0.00351400 -0.02764600 +Ge 4.01947000 9.55947000 22.01447000 0.00332100 0.00332100 0.00652000 +Ge 4.01871000 9.55871000 16.57676000 0.00656200 0.00656200 0.00081200 +Ge 2.63371000 8.17371000 20.65259000 0.00665200 0.00665200 -0.01841600 +Ge 2.63446000 8.17445000 15.21549000 0.00351400 0.00351400 -0.02764600 +Ge 4.01803000 1.24803000 19.29463000 0.00577500 0.00577500 0.02067600 +Ge 4.03119000 1.26119000 13.85893000 -0.00873400 -0.00873400 -0.00116800 +Ge 4.03138000 1.26138000 24.73642000 0.00463800 0.00463800 0.00110000 +Ge 10.94371000 10.94371000 20.65259000 0.00665200 0.00665200 -0.01841600 +Ge 2.63303000 10.94303000 17.93216000 0.00566800 0.00566800 0.00339400 +Ge 2.64647000 10.95647000 12.49167000 0.00321700 0.00321700 0.01619000 +Ge 1.26138000 9.57138000 24.73642000 0.00463800 0.00463800 0.00110000 +Ge 1.24803000 9.55803000 19.29463000 0.00577500 0.00577500 0.02067600 +Ge 1.26119000 9.57119000 13.85893000 -0.00873400 -0.00873400 -0.00116800 +Ge 10.95621000 8.18622000 23.36936000 -0.01003300 -0.01003300 0.01446400 +Ge 10.94303000 8.17303000 17.93216000 0.00566800 0.00566800 0.00339400 +Ge 2.64621000 10.95621000 23.36936000 -0.01003300 -0.01003300 0.01446400 +Si 9.57237000 4.03238000 11.20090000 -0.00779300 -0.00779300 0.00516800 +Si 5.42134000 2.65134000 2.63278000 -0.00694200 -0.00694200 -0.00110000 +Si 9.57635000 1.26636000 8.75034000 -0.00696500 -0.00696500 0.01954500 +Si 9.57632000 1.26632000 3.85630000 -0.00030800 -0.00030800 0.02194100 +Si 8.19134000 10.96134000 7.52660000 -0.00041000 -0.00041000 0.00060100 +Si 8.19134000 10.96134000 2.63278000 -0.00694200 -0.00694200 -0.00110000 +Si 9.57455000 4.03455000 6.30501000 0.00040400 0.00040400 -0.02476900 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0.00372100 -0.00277500 +Si 5.41742000 5.41742000 9.97831000 0.00522000 0.00522000 -0.01631400 +Si 5.41961000 5.41961000 5.08034000 -0.00109000 -0.00109000 0.00376300 +Si 6.80635000 4.03635000 8.75034000 -0.00696500 -0.00696500 0.01954500 +Si 1.26635000 9.57636000 8.75034000 -0.00696500 -0.00696500 0.01954500 +Si 10.95735000 5.41735000 0.18457000 -0.00641700 -0.00641700 -0.02198500 +Si 10.96134000 8.19134000 7.52660000 -0.00041000 -0.00041000 0.00060100 +Si 4.03632000 1.26632000 3.85630000 -0.00030800 -0.00030800 0.02194100 +Si 2.65134000 10.96134000 7.52660000 -0.00041000 -0.00041000 0.00060100 +Si 2.65134000 10.96134000 2.63278000 -0.00694200 -0.00694200 -0.00110000 +Si 4.03238000 4.03237000 11.20090000 -0.00779300 -0.00779300 0.00516800 +Si 4.03455000 4.03455000 6.30501000 0.00040400 0.00040400 -0.02476900 +Si 4.03250000 4.03250000 1.40711000 0.00372100 0.00372100 -0.00277500 +Si 2.64742000 2.64742000 9.97831000 0.00522000 0.00522000 -0.01631400 +Si 4.03635000 1.26636000 8.75034000 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6.80636000 8.75034000 -0.00696500 -0.00696500 0.01954500 +Si 4.03632000 6.80632000 3.85630000 -0.00030800 -0.00030800 0.02194100 +Si 2.65134000 5.42134000 7.52660000 -0.00041000 -0.00041000 0.00060100 +Si 2.65134000 5.42134000 2.63278000 -0.00694200 -0.00694200 -0.00110000 +Si 4.03237000 9.57237000 11.20090000 -0.00779300 -0.00779300 0.00516800 +Si 4.03455000 9.57455000 6.30501000 0.00040400 0.00040400 -0.02476900 +Si 4.03250000 9.57250000 1.40711000 0.00372100 0.00372100 -0.00277500 +Si 2.64742000 8.18742000 9.97831000 0.00522000 0.00522000 -0.01631400 +Si 2.64961000 8.18961000 5.08034000 -0.00109000 -0.00109000 0.00376300 +Si 2.64735000 8.18735000 0.18457000 -0.00641700 -0.00641700 -0.02198500 +Si 1.26238000 6.80237000 11.20090000 -0.00779300 -0.00779300 0.00516800 +Si 1.26455000 6.80455000 6.30501000 0.00040400 0.00040400 -0.02476900 +Si 1.26250000 6.80250000 1.40711000 0.00372100 0.00372100 -0.00277500 +Si 10.95742000 5.41742000 9.97831000 0.00522000 0.00522000 -0.01631400 +Si 10.95961000 5.41961000 5.08034000 -0.00109000 -0.00109000 0.00376300 +Si 1.26635000 4.03636000 8.75034000 -0.00696500 -0.00696500 0.01954500 +Si 1.26632000 9.57632000 3.85630000 -0.00030800 -0.00030800 0.02194100 +Si 6.80635000 9.57635000 8.75034000 -0.00696500 -0.00696500 0.01954500 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.844442368" Properties=species:S:1:pos:R:3:forces:R:3 magmom=-1e-07 stress="-0.05471168962397582 0.0007234470812720026 -9.487093871342552e-07 0.0007234470812720026 -0.05471168962397582 -9.487093871342552e-07 -9.487093871342552e-07 -9.487093871342552e-07 -0.08251000438016129" free_energy=-777.57031095 energy=-777.56995096 pbc="T T T" +Ge 10.95615000 2.64615000 12.49249000 -0.00286500 -0.00286500 0.00076500 +Ge 5.40447000 5.40447000 20.65222000 0.00541700 0.00541700 -0.00917600 +Ge 5.40509000 5.40509000 15.21484000 0.00356100 0.00356100 -0.01733800 +Ge 9.56010000 4.02010000 22.01450000 0.00361500 0.00361500 0.00700500 +Ge 9.55946000 4.01946000 16.57656000 0.00550300 0.00550300 0.00263600 +Ge 8.17447000 2.63447000 20.65222000 0.00541700 0.00541700 -0.00917600 +Ge 8.17509000 2.63509000 15.21484000 0.00356100 0.00356100 -0.01733800 +Ge 9.57112000 6.80112000 24.73617000 -0.00271400 -0.00271400 0.00621200 +Ge 6.78946000 6.78946000 16.57656000 0.00550300 0.00550300 0.00263600 +Ge 9.55918000 6.78918000 19.29496000 0.00482400 0.00482400 0.01528500 +Ge 8.18541000 5.41541000 23.36985000 -0.00183600 -0.00183600 0.00421700 +Ge 8.17418000 5.40418000 17.93253000 0.00478200 0.00478200 -0.00299000 +Ge 8.18615000 5.41615000 12.49249000 -0.00286500 -0.00286500 0.00076500 +Ge 6.80112000 4.03112000 24.73617000 -0.00271400 -0.00271400 0.00621200 +Ge 6.78918000 4.01918000 19.29496000 0.00482400 0.00482400 0.01528500 +Ge 6.80043000 4.03043000 13.85893000 -0.00175900 -0.00175900 -0.00042600 +Ge 5.41541000 2.64541000 23.36985000 -0.00183600 -0.00183600 0.00421700 +Ge 9.57043000 6.80043000 13.85893000 -0.00175900 -0.00175900 -0.00042600 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0.00421700 +Ge 8.17418000 10.94418000 17.93253000 0.00478200 0.00478200 -0.00299000 +Ge 8.18615000 10.95615000 12.49249000 -0.00286500 -0.00286500 0.00076500 +Ge 6.80112000 9.57112000 24.73617000 -0.00271400 -0.00271400 0.00621200 +Ge 6.78918000 9.55918000 19.29496000 0.00482400 0.00482400 0.01528500 +Ge 6.80043000 9.57043000 13.85893000 -0.00175900 -0.00175900 -0.00042600 +Ge 5.41541000 8.18541000 23.36985000 -0.00183600 -0.00183600 0.00421700 +Ge 5.40418000 2.63418000 17.93253000 0.00478200 0.00478200 -0.00299000 +Ge 5.41615000 2.64615000 12.49249000 -0.00286500 -0.00286500 0.00076500 +Ge 6.79010000 1.25010000 22.01450000 0.00361500 0.00361500 0.00700500 +Ge 1.24946000 1.24946000 16.57656000 0.00550300 0.00550300 0.00263600 +Ge 10.94509000 5.40509000 15.21484000 0.00356100 0.00356100 -0.01733800 +Ge 4.02010000 4.02010000 22.01450000 0.00361500 0.00361500 0.00700500 +Ge 4.01946000 4.01946000 16.57656000 0.00550300 0.00550300 0.00263600 +Ge 2.63447000 2.63447000 20.65222000 0.00541700 0.00541700 -0.00917600 +Ge 2.63509000 2.63509000 15.21484000 0.00356100 0.00356100 -0.01733800 +Ge 4.03112000 6.80112000 24.73617000 -0.00271400 -0.00271400 0.00621200 +Ge 4.03043000 6.80043000 13.85892000 -0.00175900 -0.00175900 -0.00042600 +Ge 10.94447000 5.40447000 20.65222000 0.00541700 0.00541700 -0.00917600 +Ge 2.64541000 5.41541000 23.36985000 -0.00183600 -0.00183600 0.00421700 +Ge 2.64615000 5.41615000 12.49249000 -0.00286500 -0.00286500 0.00076500 +Ge 1.26112000 4.03112000 24.73617000 -0.00271400 -0.00271400 0.00621200 +Ge 1.24918000 4.01918000 19.29496000 0.00482400 0.00482400 0.01528500 +Ge 1.26043000 4.03043000 13.85893000 -0.00175900 -0.00175900 -0.00042600 +Ge 10.95541000 2.64541000 23.36985000 -0.00183600 -0.00183600 0.00421700 +Ge 10.94418000 2.63418000 17.93253000 0.00478200 0.00478200 -0.00299000 +Ge 1.25010000 1.25010000 22.01450000 0.00361500 0.00361500 0.00700500 +Ge 2.63418000 5.40418000 17.93253000 0.00478200 0.00478200 -0.00299000 +Ge 1.24946000 6.78946000 16.57656000 0.00550300 0.00550300 0.00263600 +Ge 4.01918000 6.78918000 19.29496000 0.00482400 0.00482400 0.01528500 +Ge 10.95615000 8.18615000 12.49249000 -0.00286500 -0.00286500 0.00076500 +Ge 1.25010000 6.79010000 22.01450000 0.00361500 0.00361500 0.00700500 +Ge 10.94509000 10.94509000 15.21484000 0.00356100 0.00356100 -0.01733800 +Ge 4.02010000 9.56010000 22.01450000 0.00361500 0.00361500 0.00700500 +Ge 4.01946000 9.55946000 16.57656000 0.00550300 0.00550300 0.00263600 +Ge 2.63447000 8.17447000 20.65222000 0.00541700 0.00541700 -0.00917600 +Ge 2.63509000 8.17509000 15.21484000 0.00356100 0.00356100 -0.01733800 +Ge 4.01918000 1.24918000 19.29496000 0.00482400 0.00482400 0.01528500 +Ge 4.03043000 1.26043000 13.85893000 -0.00175900 -0.00175900 -0.00042600 +Ge 4.03112000 1.26112000 24.73617000 -0.00271400 -0.00271400 0.00621200 +Ge 10.94447000 10.94447000 20.65222000 0.00541700 0.00541700 -0.00917600 +Ge 2.63418000 10.94418000 17.93253000 0.00478200 0.00478200 -0.00299000 +Ge 2.64615000 10.95615000 12.49249000 -0.00286500 -0.00286500 0.00076500 +Ge 1.26112000 9.57112000 24.73617000 -0.00271400 -0.00271400 0.00621200 +Ge 1.24918000 9.55918000 19.29496000 0.00482400 0.00482400 0.01528500 +Ge 1.26043000 9.57043000 13.85893000 -0.00175900 -0.00175900 -0.00042600 +Ge 10.95541000 8.18541000 23.36985000 -0.00183600 -0.00183600 0.00421700 +Ge 10.94418000 8.17418000 17.93253000 0.00478200 0.00478200 -0.00299000 +Ge 2.64541000 10.95541000 23.36985000 -0.00183600 -0.00183600 0.00421700 +Si 9.57213000 4.03213000 11.20072000 -0.00090200 -0.00090200 0.00915300 +Si 5.42059000 2.65059000 2.63267000 -0.00263400 -0.00263400 0.00443500 +Si 9.57559000 1.26560000 8.75101000 -0.00252600 -0.00252600 0.00480900 +Si 9.57581000 1.26581000 3.85678000 -0.00334600 -0.00334600 0.01442300 +Si 8.19083000 10.96083000 7.52679000 -0.00348900 -0.00348900 -0.00401900 +Si 8.19059000 10.96059000 2.63267000 -0.00263400 -0.00263400 0.00443500 +Si 9.57440000 4.03440000 6.30419000 -0.00022500 -0.00022500 -0.00869500 +Si 5.41940000 10.95940000 5.08049000 -0.00035000 -0.00035000 -0.00084800 +Si 8.18765000 2.64765000 9.97758000 -0.00204200 -0.00204200 -0.00102800 +Si 8.18940000 2.64940000 5.08049000 -0.00035000 -0.00035000 -0.00084800 +Si 8.18715000 2.64715000 0.18422000 -0.00081600 -0.00081600 -0.01672000 +Si 6.80213000 1.26213000 11.20072000 -0.00090200 -0.00090200 0.00915300 +Si 6.80440000 1.26440000 6.30419000 -0.00022500 -0.00022500 -0.00869500 +Si 6.80268000 1.26268000 1.40725000 -0.00219900 -0.00219900 -0.00769900 +Si 5.41765000 10.95765000 9.97758000 -0.00204200 -0.00204200 -0.00102800 +Si 5.42083000 2.65083000 7.52679000 -0.00348900 -0.00348900 -0.00401900 +Si 9.57268000 4.03268000 1.40725000 -0.00219900 -0.00219900 -0.00769900 +Si 6.80581000 4.03581000 3.85677000 -0.00334600 -0.00334600 0.01442300 +Si 5.42083000 8.19083000 7.52679000 -0.00348900 -0.00348900 -0.00401900 +Si 5.41715000 5.41715000 0.18422000 -0.00081600 -0.00081600 -0.01672000 +Si 5.41715000 10.95715000 0.18422000 -0.00081600 -0.00081600 -0.01672000 +Si 5.42059000 8.19059000 2.63267000 -0.00263400 -0.00263400 0.00443500 +Si 9.57560000 6.80560000 8.75101000 -0.00252600 -0.00252600 0.00480900 +Si 9.57581000 6.80581000 3.85677000 -0.00334600 -0.00334600 0.01442300 +Si 8.19083000 5.42083000 7.52679000 -0.00348900 -0.00348900 -0.00401900 +Si 8.19059000 5.42059000 2.63267000 -0.00263400 -0.00263400 0.00443500 +Si 9.57213000 9.57213000 11.20072000 -0.00090200 -0.00090200 0.00915300 +Si 9.57440000 9.57440000 6.30419000 -0.00022500 -0.00022500 -0.00869500 +Si 9.57268000 9.57268000 1.40725000 -0.00219900 -0.00219900 -0.00769900 +Si 8.18765000 8.18765000 9.97758000 -0.00204200 -0.00204200 -0.00102800 +Si 8.18940000 8.18940000 5.08049000 -0.00035000 -0.00035000 -0.00084800 +Si 8.18715000 8.18715000 0.18422000 -0.00081600 -0.00081600 -0.01672000 +Si 6.80213000 6.80213000 11.20072000 -0.00090200 -0.00090200 0.00915300 +Si 6.80440000 6.80440000 6.30419000 -0.00022500 -0.00022500 -0.00869500 +Si 6.80268000 6.80268000 1.40725000 -0.00219900 -0.00219900 -0.00769900 +Si 5.41765000 5.41765000 9.97758000 -0.00204200 -0.00204200 -0.00102800 +Si 5.41940000 5.41940000 5.08049000 -0.00035000 -0.00035000 -0.00084800 +Si 6.80559000 4.03560000 8.75101000 -0.00252600 -0.00252600 0.00480900 +Si 1.26560000 9.57560000 8.75101000 -0.00252600 -0.00252600 0.00480900 +Si 10.95715000 5.41715000 0.18422000 -0.00081600 -0.00081600 -0.01672000 +Si 10.96083000 8.19083000 7.52679000 -0.00348900 -0.00348900 -0.00401900 +Si 4.03581000 1.26581000 3.85677000 -0.00334600 -0.00334600 0.01442300 +Si 2.65083000 10.96083000 7.52679000 -0.00348900 -0.00348900 -0.00401900 +Si 2.65059000 10.96059000 2.63267000 -0.00263400 -0.00263400 0.00443500 +Si 4.03213000 4.03213000 11.20072000 -0.00090200 -0.00090200 0.00915300 +Si 4.03440000 4.03440000 6.30419000 -0.00022500 -0.00022500 -0.00869500 +Si 4.03268000 4.03268000 1.40725000 -0.00219900 -0.00219900 -0.00769900 +Si 2.64765000 2.64765000 9.97758000 -0.00204200 -0.00204200 -0.00102800 +Si 4.03559000 1.26560000 8.75101000 -0.00252600 -0.00252600 0.00480900 +Si 2.64940000 2.64940000 5.08049000 -0.00035000 -0.00035000 -0.00084800 +Si 1.26213000 1.26213000 11.20072000 -0.00090200 -0.00090200 0.00915300 +Si 1.26440000 1.26440000 6.30419000 -0.00022500 -0.00022500 -0.00869500 +Si 1.26268000 1.26268000 1.40725000 -0.00219900 -0.00219900 -0.00769900 +Si 10.95765000 10.95765000 9.97758000 -0.00204200 -0.00204200 -0.00102800 +Si 10.95940000 10.95940000 5.08049000 -0.00035000 -0.00035000 -0.00084800 +Si 10.95715000 10.95715000 0.18422000 -0.00081600 -0.00081600 -0.01672000 +Si 6.80581000 9.57581000 3.85677000 -0.00334600 -0.00334600 0.01442300 +Si 2.64715000 2.64715000 0.18422000 -0.00081600 -0.00081600 -0.01672000 +Si 10.96059000 2.65059000 2.63267000 -0.00263400 -0.00263400 0.00443500 +Si 10.96083000 2.65083000 7.52679000 -0.00348900 -0.00348900 -0.00401900 +Si 1.26581000 4.03581000 3.85677000 -0.00334600 -0.00334600 0.01442300 +Si 10.96059000 8.19059000 2.63267000 -0.00263400 -0.00263400 0.00443500 +Si 4.03560000 6.80560000 8.75101000 -0.00252600 -0.00252600 0.00480900 +Si 4.03581000 6.80581000 3.85677000 -0.00334600 -0.00334600 0.01442300 +Si 2.65083000 5.42083000 7.52679000 -0.00348900 -0.00348900 -0.00401900 +Si 2.65059000 5.42059000 2.63267000 -0.00263400 -0.00263400 0.00443500 +Si 4.03213000 9.57213000 11.20072000 -0.00090200 -0.00090200 0.00915300 +Si 4.03440000 9.57440000 6.30419000 -0.00022500 -0.00022500 -0.00869500 +Si 4.03268000 9.57268000 1.40725000 -0.00219900 -0.00219900 -0.00769900 +Si 2.64765000 8.18765000 9.97758000 -0.00204200 -0.00204200 -0.00102800 +Si 2.64940000 8.18940000 5.08049000 -0.00035000 -0.00035000 -0.00084800 +Si 2.64715000 8.18715000 0.18422000 -0.00081600 -0.00081600 -0.01672000 +Si 1.26213000 6.80213000 11.20072000 -0.00090200 -0.00090200 0.00915300 +Si 1.26440000 6.80440000 6.30419000 -0.00022500 -0.00022500 -0.00869500 +Si 1.26268000 6.80268000 1.40725000 -0.00219900 -0.00219900 -0.00769900 +Si 10.95765000 5.41765000 9.97758000 -0.00204200 -0.00204200 -0.00102800 +Si 10.95940000 5.41940000 5.08049000 -0.00035000 -0.00035000 -0.00084800 +Si 1.26559000 4.03560000 8.75101000 -0.00252600 -0.00252600 0.00480900 +Si 1.26581000 9.57581000 3.85677000 -0.00334600 -0.00334600 0.01442300 +Si 6.80560000 9.57560000 8.75101000 -0.00252600 -0.00252600 0.00480900 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.844442368" Properties=species:S:1:pos:R:3:forces:R:3 magmom=-1e-07 stress="-0.054712251359797154 0.0007388511257946825 4.930792209447775e-07 0.0007388511257946825 -0.054712251359797154 4.930792209447775e-07 4.930792209447775e-07 4.930792209447775e-07 -0.0825134809007444" free_energy=-777.57073146 energy=-777.57038348 pbc="T T T" +Ge 10.95586000 2.64586000 12.49324000 -0.00853900 -0.00853900 -0.01353800 +Ge 5.40517000 5.40517000 20.65187000 0.00429600 0.00429600 -0.00060500 +Ge 5.40568000 5.40568000 15.21423000 0.00361000 0.00361000 -0.00781900 +Ge 9.56068000 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2.64525000 10.95525000 12.49315000 -0.00422900 -0.00422900 -0.01052400 +Ge 1.26026000 9.57026000 24.73630000 -0.00485800 -0.00485800 0.00176400 +Ge 1.25119000 9.56119000 19.29598000 0.00343400 0.00343400 -0.00095300 +Ge 1.25945000 9.56945000 13.85893000 0.00155800 0.00155800 -0.00392800 +Ge 10.95440000 8.18440000 23.37038000 0.00219800 0.00219800 -0.00428900 +Ge 10.94619000 8.17619000 17.93270000 0.00346000 0.00346000 -0.00454900 +Ge 2.64440000 10.95440000 23.37038000 0.00219800 0.00219800 -0.00428900 +Si 9.57200000 4.03200000 11.20105000 0.00068400 0.00068400 0.00655700 +Si 5.41946000 2.64946000 2.63293000 -0.00111200 -0.00111200 0.00364200 +Si 9.57446000 1.26446000 8.75166000 -0.00109600 -0.00109600 -0.00945100 +Si 9.57472000 1.26472000 3.85788000 -0.00334600 -0.00334600 -0.00125000 +Si 8.18972000 10.95972000 7.52671000 -0.00333100 -0.00333100 -0.00636800 +Si 8.18946000 10.95946000 2.63293000 -0.00111200 -0.00111200 0.00364200 +Si 9.57412000 4.03412000 6.30318000 -0.00096900 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6.80259000 1.40691000 -0.00352400 -0.00352400 -0.00618500 +Si 5.41760000 5.41760000 9.97703000 -0.00409900 -0.00409900 0.01364000 +Si 5.41909000 5.41909000 5.08048000 -0.00034500 -0.00034500 -0.00049300 +Si 6.80446000 4.03446000 8.75166000 -0.00109600 -0.00109600 -0.00945100 +Si 1.26446000 9.57446000 8.75166000 -0.00109600 -0.00109600 -0.00945100 +Si 10.95704000 5.41704000 0.18311000 0.00010300 0.00010300 -0.00097400 +Si 10.95972000 8.18972000 7.52670000 -0.00333100 -0.00333100 -0.00636800 +Si 4.03472000 1.26472000 3.85788000 -0.00334600 -0.00334600 -0.00125000 +Si 2.64972000 10.95972000 7.52670000 -0.00333100 -0.00333100 -0.00636800 +Si 2.64946000 10.95946000 2.63293000 -0.00111200 -0.00111200 0.00364200 +Si 4.03200000 4.03200000 11.20105000 0.00068400 0.00068400 0.00655700 +Si 4.03412000 4.03412000 6.30318000 -0.00096900 -0.00096900 0.00838300 +Si 4.03259000 4.03259000 1.40691000 -0.00352400 -0.00352400 -0.00618500 +Si 2.64760000 2.64760000 9.97703000 -0.00409900 -0.00409900 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9.97703000 -0.00409900 -0.00409900 0.01364000 +Si 10.95909000 5.41909000 5.08048000 -0.00034500 -0.00034500 -0.00049300 +Si 1.26446000 4.03446000 8.75166000 -0.00109600 -0.00109600 -0.00945100 +Si 1.26472000 9.57472000 3.85788000 -0.00334600 -0.00334600 -0.00125000 +Si 6.80446000 9.57446000 8.75166000 -0.00109600 -0.00109600 -0.00945100 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.844442368" Properties=species:S:1:pos:R:3:forces:R:3 magmom=-0.0 stress="-0.05471235122394317 0.0010027046825822714 1.4667546445825656e-06 0.0010027046825822714 -0.05471235122394317 1.4667546445825656e-06 1.4667546445825656e-06 1.4667546445825656e-06 -0.08251894222122956" free_energy=-777.57174752 energy=-777.57164852 pbc="T T T" +Ge 10.95471000 2.64471000 12.49306000 -0.00036200 -0.00036200 -0.00728800 +Ge 5.40649000 5.40650000 20.65135000 0.00248700 0.00248700 0.01818000 +Ge 5.40680000 5.40680000 15.21271000 0.00498100 0.00498100 0.01392500 +Ge 9.56181000 4.02181000 22.01523000 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6.80220000 1.40607000 0.00011200 0.00011200 0.00584800 +Si 10.95718000 5.41718000 9.97804000 0.00053600 0.00053600 -0.00106100 +Si 10.95884000 5.41884000 5.08046000 -0.00152400 -0.00152400 0.00443800 +Si 1.26357000 4.03357000 8.75115000 -0.00309800 -0.00309800 0.00163500 +Si 1.26365000 9.57365000 3.85845000 -0.00055800 -0.00055800 -0.00724500 +Si 6.80357000 9.57357000 8.75115000 -0.00309800 -0.00309800 0.00163500 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.867521286" Properties=species:S:1:pos:R:3:forces:R:3 magmom=-6.19e-05 stress="-0.05381107730616562 0.00037829786811978427 -0.0004647365280041415 0.00037829786811978427 -0.05412106809841174 -0.00016591179558422876 -0.0004647365280041415 -0.00016591179558422876 -0.0815114440596386" free_energy=-777.50962643 energy=-777.50836402 pbc="T T T" +Ge 2.04614000 10.31029000 18.35669000 -0.02258800 -0.01124000 0.00895900 +Ge 8.97437000 6.14373000 16.99294000 -0.02900900 -0.05778300 -0.03047900 +Ge 10.35161000 7.53618000 18.35457000 0.01995300 0.00494600 -0.01947700 +Ge 6.20529000 8.91416000 16.97609000 -0.04896800 0.01029400 -0.02151900 +Ge 7.59572000 10.30922000 18.32452000 0.00234500 0.01382300 0.01606000 +Ge 0.65885000 0.61850000 19.71176000 -0.00479800 0.00415000 -0.00082500 +Ge 2.04082000 2.00671000 21.07270000 -0.00649000 -0.01150800 0.01540300 +Ge 10.38419000 10.29757000 15.61253000 -0.06570400 0.06309900 0.08564000 +Ge 3.43148000 3.37892000 19.70468000 -0.01490500 0.00917600 -0.00565600 +Ge 3.42846000 0.62033000 22.42707000 0.00375700 -0.00460800 -0.00072700 +Ge 4.80466000 2.01047000 23.79685000 -0.00566700 -0.00901000 -0.00734800 +Ge 0.65490000 3.39399000 22.43049000 0.00245700 -0.00546300 0.00440400 +Ge 2.03439000 4.78280000 23.79827000 -0.00482100 -0.00832900 -0.00639100 +Ge 0.66802000 6.15485000 19.70573000 -0.00267300 -0.01650300 -0.00845700 +Ge 2.04523000 7.54910000 21.06699000 -0.00295800 -0.00746500 0.01314700 +Ge 4.80744000 4.77170000 21.06796000 0.00052000 0.00744900 0.01725600 +Ge 3.43924000 8.92760000 19.70821000 0.00120300 -0.00492200 -0.00151600 +Ge 8.97180000 8.91245000 14.28837000 0.01048100 0.00824700 -0.01685500 +Ge 6.20619000 6.10107000 14.26491000 -0.00717500 -0.07481000 0.04998300 +Ge 3.42772000 8.88851000 14.25219000 0.14099500 -0.16444400 -0.01798100 +Ge 4.79305000 10.28482000 15.62216000 0.04614100 0.02888500 0.03255700 +Ge 3.43984000 6.14696000 16.98645000 0.01817400 0.03953100 0.00869800 +Ge 4.82047000 7.53906000 18.34559000 -0.01850800 -0.01391900 0.02914100 +Ge 0.66523000 8.91754000 16.99890000 0.02386800 0.00437400 -0.03461300 +Ge 7.53011000 7.50578000 10.38190000 0.01253700 0.01949500 0.02937500 +Ge 7.58377000 7.51109000 15.62503000 -0.03125200 0.00072200 -0.04204900 +Ge 6.19720000 0.58641000 14.27927000 -0.03987500 0.00201600 -0.00530900 +Ge 8.97106000 3.35630000 14.22817000 -0.07131800 -0.00906000 0.07975800 +Ge 10.33729000 4.74283000 15.62195000 -0.01062700 0.01789300 -0.01766000 +Ge 8.99594000 0.60615000 16.96727000 -0.00453600 0.00138900 0.03809500 +Ge 10.35459000 2.00001000 18.34768000 -0.02607700 -0.02468500 0.02096300 +Ge 6.20935000 3.35549000 16.99180000 0.03835700 0.04929000 -0.01241900 +Ge 7.57872000 4.76431000 18.34823000 -0.01011200 -0.01066500 0.02005400 +Ge 7.59292000 1.98020000 15.61659000 0.01537100 0.00518300 0.03649100 +Ge 2.04040000 7.52543000 15.63494000 0.00450900 -0.01808800 0.05141100 +Ge 4.82029000 10.31599000 21.06961000 -0.01074500 -0.00841200 0.01855100 +Ge 4.80607000 7.54817000 23.79611000 -0.00365300 -0.00948800 -0.00882200 +Ge 6.12936000 6.11496000 9.04123000 -0.02329500 0.02760500 -0.03184500 +Ge 0.60502000 0.58383000 9.08117000 0.05835300 -0.05530300 -0.02802200 +Ge 8.86187000 3.30185000 9.05181000 0.05232400 0.04021100 -0.01277200 +Ge 3.44486000 0.66219000 11.56327000 -0.14067100 -0.30164300 0.25896600 +Ge 4.74354000 10.11829000 10.39489000 0.47111400 0.75881500 -0.48387400 +Ge 8.92952000 8.94511000 9.07975000 0.01199900 -0.01177900 0.01687100 +Ge 7.57576000 10.32129000 23.79930000 -0.00324100 -0.01296700 -0.00633800 +Ge 0.65971000 3.29965000 11.65247000 0.03281000 0.09180500 -0.08599000 +Ge 2.04880000 10.26867000 12.87562000 0.09641100 0.32693300 -0.02222900 +Ge 2.06089000 4.76788000 12.92837000 -0.05191300 0.04569700 0.11671900 +Ge 7.58309000 10.28244000 12.91310000 -0.03069100 0.05500600 0.08546400 +Ge 4.85063000 2.02432000 12.93145000 0.06698800 -0.02917900 0.08538100 +Ge 8.96936000 6.11315000 11.67745000 -0.01042000 0.05447800 0.03253700 +Ge 10.39711000 7.56936000 12.93197000 -0.06583900 -0.09294900 0.05603100 +Ge 4.74276000 4.71309000 10.39938000 0.01643000 0.03791000 -0.10128300 +Ge 3.42439000 6.16079000 22.42813000 -0.00414900 -0.00807900 0.00633700 +Ge 6.19813000 8.92980000 22.43273000 -0.01103100 -0.00400500 0.00250600 +Ge 8.96849000 6.16151000 22.42462000 -0.00183400 -0.00253800 0.00874400 +Ge 0.65648000 8.93321000 22.42674000 -0.00681900 -0.01251300 0.00245500 +Ge 2.03684000 10.32148000 23.79525000 -0.00304400 -0.00966800 -0.01291000 +Ge 6.21049000 0.60655000 19.69868000 -0.01126000 -0.02466800 -0.00005500 +Ge 7.57932000 2.00491000 21.06514000 -0.00609200 -0.00069600 0.01251800 +Ge 8.96997000 3.38707000 19.70746000 0.01079800 0.00217900 0.00192600 +Ge 10.35514000 4.77646000 21.06487000 -0.01525900 -0.01084200 0.02527600 +Ge 10.34793000 7.55015000 23.79336000 -0.00793800 -0.01061600 -0.00524000 +Ge 8.96218000 0.62381000 22.42980000 -0.00719900 -0.01112500 0.00406500 +Ge 6.19452000 3.39008000 22.42806000 -0.00075900 -0.00931100 0.00352400 +Ge 7.57765000 4.78074000 23.79248000 -0.00775000 -0.01015900 -0.01401100 +Ge 6.19843000 6.15438000 19.71056000 0.00619200 -0.00328200 -0.00173300 +Ge 7.58126000 7.54669000 21.06831000 -0.00849700 -0.01579900 0.01628900 +Ge 8.96636000 8.92993000 19.70577000 -0.01534900 -0.00594600 -0.00209100 +Ge 10.34768000 10.31738000 21.07010000 0.00043800 -0.00718900 0.01355700 +Ge 10.34376000 2.01280000 23.79564000 -0.00275200 -0.01283200 -0.00947400 +Ge 0.65541000 6.13415000 14.28523000 0.01258400 0.02364600 0.03236700 +Ge 10.33535000 4.70600000 10.32324000 -0.05530600 -0.02620000 -0.00871500 +Ge 0.66068000 3.37540000 16.98178000 -0.00596500 -0.00849900 -0.03143000 +Ge 4.81162000 1.98372000 18.34767000 -0.01069200 0.00634400 -0.01052300 +Ge 3.41927000 0.60863000 16.98014000 -0.00259400 -0.04660500 -0.04200300 +Ge 4.81386000 4.73620000 15.64410000 0.02373200 0.02597100 0.03765600 +Ge 3.42095000 3.36457000 14.28628000 0.04707700 0.02863700 0.02592300 +Ge 2.01751000 1.96939000 15.60902000 -0.00159100 0.01303900 0.00310800 +Ge 0.64955000 0.59979000 14.20577000 -0.09657800 -0.10416200 0.16392400 +Ge 2.04834000 4.76409000 18.34120000 -0.00597700 0.00431100 0.00190900 +Si 0.60886000 6.13255000 9.05823000 0.21112200 0.09941300 0.01617100 +Si 3.43220000 6.18891000 11.67143000 -0.13491200 0.01572400 -0.10646300 +Si 7.57909000 4.73580000 12.94851000 -0.07469300 -0.11017700 -0.07745100 +Si 6.23904000 3.39536000 11.64056000 0.12277900 -0.07915600 0.12370800 +Si 7.50201000 1.92263000 10.39072000 0.21394300 0.12935200 0.15299500 +Si 8.95756000 0.60946000 11.62763000 0.05591400 0.01487900 -0.02630500 +Si 0.67107000 8.91115000 11.57763000 -0.10733500 -0.10619800 -0.10101700 +Si 6.16850000 8.84860000 11.71690000 -0.06607100 -0.18783100 0.15757000 +Si 7.56667000 2.00964000 0.44612000 0.00411500 -0.00390200 0.03890400 +Si 2.00244000 10.31922000 2.91599000 0.00445900 -0.02813300 -0.01960800 +Si 6.18324000 0.62113000 25.09165000 -0.00688700 0.00242400 0.02935600 +Si 3.36235000 3.38946000 9.03551000 -0.10903200 -0.16332400 0.06592900 +Si 8.95640000 3.39449000 25.09088000 -0.00506900 0.00284600 0.01894400 +Si 10.33584000 4.78028000 0.45428000 -0.01272200 -0.02154900 0.02709100 +Si 8.94221000 0.61404000 1.67858000 0.01123300 0.00431300 -0.03450100 +Si 10.32132000 1.99793000 2.91142000 0.01352800 0.00271900 0.01147600 +Si 10.32269000 10.28323000 10.40315000 0.03372700 0.13102600 0.05810500 +Si 10.31621000 1.95016000 12.92737000 -0.12351200 -0.06939900 -0.05622500 +Si 6.12462000 0.60011000 9.13721000 -0.32453200 -0.58766200 0.23442000 +Si 3.33362000 8.82031000 9.06849000 -0.12971900 -0.11733200 -0.17164500 +Si 2.02402000 2.01106000 0.44659000 -0.00401700 -0.01983900 0.02849600 +Si 3.41538000 3.39288000 25.08966000 -0.00512200 -0.00100500 0.02310800 +Si 4.79833000 4.77939000 0.44667000 -0.00480000 -0.01279500 0.02470700 +Si 3.39468000 0.61227000 1.67995000 -0.00136100 0.01855400 -0.04170800 +Si 4.77881000 2.00255000 2.89708000 -0.00553300 -0.01778400 -0.01832400 +Si 0.63129000 3.38380000 1.68709000 0.00182600 0.01057000 -0.05183700 +Si 2.01205000 4.77351000 2.91109000 -0.01585600 -0.02711200 -0.02830500 +Si 0.64437000 6.16278000 25.09289000 -0.00529400 -0.00351000 0.02856700 +Si 2.02748000 7.55039000 0.44919000 -0.00959500 -0.01597500 0.03360900 +Si 3.41663000 8.93113000 25.08847000 -0.00404200 -0.00556700 0.02378900 +Si 4.79573000 10.31668000 0.45090000 -0.02126000 -0.02003700 0.02937000 +Si 3.40239000 6.15377000 1.68167000 0.01271000 -0.00065100 -0.03233600 +Si 4.78594000 7.53967000 2.90778000 -0.01678000 -0.01068700 -0.00059600 +Si 0.63256000 8.92613000 1.68373000 0.00508200 0.01386000 -0.03647700 +Si 1.99290000 7.45260000 10.36728000 0.03425400 0.13227800 -0.16916000 +Si 2.03128000 1.99393000 10.28886000 0.00915700 0.12484300 -0.12570500 +Si 6.17463000 3.38740000 1.68124000 -0.01856300 0.01454800 -0.03674300 +Si 4.81679000 7.46839000 12.97977000 -0.02180200 0.34907200 -0.11403300 +Si 7.54807000 4.77530000 2.91624000 0.02191900 -0.00372100 -0.01748500 +Si 10.33868000 10.31813000 0.44625000 -0.00854600 -0.01447400 0.02569000 +Si 7.57228000 7.54588000 0.44790000 -0.01913100 -0.01482900 0.02295000 +Si 6.14982000 0.60468000 4.11739000 0.02708700 0.00472400 -0.00295700 +Si 7.53321000 1.98221000 5.34382000 0.00359400 0.00040100 0.04863800 +Si 8.92307000 3.37376000 4.13154000 -0.00139700 0.02682300 0.00551800 +Si 10.30629000 4.76148000 5.35294000 0.01043500 0.02318600 0.04293000 +Si 8.88259000 0.58924000 6.59802000 0.08780700 -0.01822600 -0.11468900 +Si 10.30361000 1.96218000 7.77717000 -0.04206600 0.02216000 -0.04618000 +Si 6.13469000 3.33629000 6.58785000 0.05550100 0.05997300 -0.00304100 +Si 2.02836000 10.27050000 7.82664000 0.03611700 -0.10554400 0.01682600 +Si 7.52985000 4.74574000 7.76814000 0.01684300 -0.06408800 -0.07831400 +Si 7.53613000 7.54728000 5.36179000 0.03711900 -0.03023200 0.06693400 +Si 8.92900000 8.92228000 4.13405000 0.03527100 -0.00761400 0.01741500 +Si 10.29659000 10.29891000 5.38531000 -0.01379800 -0.01268200 -0.04548200 +Si 8.92444000 6.15494000 6.58503000 0.05439900 -0.05836300 -0.03413300 +Si 10.32163000 7.52582000 7.81697000 0.11878700 -0.05489200 -0.00316500 +Si 6.15283000 8.93198000 6.59687000 -0.06032400 0.02396900 -0.00862700 +Si 7.48016000 10.33886000 7.86077000 0.12748400 0.06543800 -0.20472900 +Si 6.15351000 6.14760000 4.14527000 0.03040100 -0.00544600 0.02125600 +Si 0.62467000 8.91751000 6.59093000 0.00769100 -0.06211600 -0.01669500 +Si 4.75207000 7.53033000 7.78413000 -0.15892700 0.09607800 0.01238600 +Si 3.38423000 6.13768000 6.55695000 -0.02182200 0.02504500 -0.00077100 +Si 8.95841000 8.93048000 25.08793000 -0.00522900 0.00079800 0.02762400 +Si 8.94230000 6.15540000 1.69201000 0.00424600 0.00910900 -0.06862400 +Si 10.32364000 7.54640000 2.91298000 -0.02265500 -0.03396600 -0.03281400 +Si 6.17593000 8.92196000 1.68009000 0.01360100 -0.01082700 -0.03895500 +Si 7.55469000 10.31117000 2.90562000 -0.01120600 -0.00560500 -0.02515600 +Si 0.60375000 0.60269000 4.15278000 0.02443300 0.00503500 0.00683000 +Si 2.00871000 1.98018000 5.36604000 -0.01578400 0.01927800 0.06326400 +Si 3.38211000 3.36813000 4.12671000 0.02825500 0.01938400 0.01518700 +Si 4.77261000 4.74060000 5.35555000 -0.03934400 -0.02886100 -0.00616500 +Si 3.39728000 0.59841000 6.60578000 0.05410200 0.00392600 0.04342900 +Si 4.77587000 1.96858000 7.87700000 -0.15525600 0.13856800 -0.16658400 +Si 0.60755000 3.36759000 6.57932000 0.03878900 0.03875200 -0.01119800 +Si 1.98755000 4.77472000 7.79493000 0.03729100 -0.02103800 0.07089900 +Si 0.61571000 6.14793000 4.13246000 0.00208200 -0.00291900 -0.01380900 +Si 1.99996000 7.53582000 5.34721000 -0.00363300 -0.01028700 0.00327000 +Si 3.38703000 8.91938000 4.12303000 -0.00633000 0.00782700 0.01708400 +Si 4.76914000 10.30369000 5.34861000 0.02703900 0.00532500 0.07289700 +Si 6.18887000 6.16115000 25.08861000 -0.00790500 -0.00051000 0.02049400 +Si 0.64499000 0.62309000 25.08720000 -0.00323800 0.00005800 0.01881600 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.867521286" Properties=species:S:1:pos:R:3:forces:R:3 magmom=3.58e-05 stress="-0.054084430439842804 0.0001651191239252416 -3.298013422116714e-05 0.0001651191239252416 -0.05406017593537962 7.880529422340203e-05 -3.298013422116714e-05 7.880529422340203e-05 -0.08161038446230212" free_energy=-777.64585172 energy=-777.64481838 pbc="T T T" +Ge 2.04966000 10.41499000 18.33475000 -0.00725400 -0.00214600 0.03853700 +Ge 8.97839000 6.26116000 16.96675000 -0.00251900 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0.71692000 6.98577000 -0.00332900 -0.00524700 0.02898000 +Si 4.91450000 2.15521000 8.29177000 -0.00509800 0.03821500 -0.00420600 +Si 0.67434000 3.55961000 6.99661000 0.00239600 -0.00404200 0.01814300 +Si 2.10801000 4.96263000 8.31473000 0.02341300 -0.01432800 0.01454400 +Si 0.66231000 6.38929000 4.36563000 0.00511700 0.00125900 0.00816700 +Si 2.07484000 7.80486000 5.67388000 0.00967900 -0.00422600 -0.01421000 +Si 3.49984000 9.22829000 4.37969000 0.00783800 0.00478900 -0.00677300 +Si 4.92628000 10.64779000 5.67907000 0.00603500 0.01230200 -0.00250900 +Si 6.34524000 6.39552000 26.70466000 -0.00172000 -0.00131400 -0.02773600 +Si 0.67084000 0.72101000 26.70438000 -0.00198800 -0.00038500 -0.02730600 +160 +Lattice="11.213258502 -0.007114057 -0.000328081 -0.00711395 11.213039977 -0.000658049 -0.000816568 -0.001468487 28.192740884" Properties=species:S:1:pos:R:3:forces:R:3 magmom=8.4e-05 stress="-0.0008839162808984613 -0.00039046881091525665 -2.89293947984689e-05 -0.00039046881091525665 -0.0008905884541540303 6.759554383331568e-06 -2.89293947984689e-05 6.759554383331568e-06 0.0017444144195566083" free_energy=-790.3779755 energy=-790.37794432 pbc="T T T" +Ge 2.06605000 10.53727000 19.98351000 0.00647700 0.00753200 -0.01407200 +Ge 9.08169000 6.32872000 18.49318000 -0.00452500 -0.00260100 0.04117100 +Ge 10.47970000 7.72469000 19.98314000 -0.00709200 -0.00075000 -0.01644700 +Ge 6.28147000 9.14163000 18.47879000 0.00705300 -0.02472500 -0.00536400 +Ge 7.68027000 10.53704000 19.97126000 -0.00578200 -0.00206400 -0.01521700 +Ge 0.66804000 0.72882000 21.45551000 -0.01748900 0.00386600 0.01810300 +Ge 2.06658000 2.12607000 22.94288000 0.00296600 0.00146900 -0.00485000 +Ge 10.48457000 10.52109000 17.01353000 -0.01448800 -0.01646300 0.00339700 +Ge 3.46794000 3.52611000 21.45634000 -0.01243300 0.00379100 0.02294300 +Ge 3.46802000 0.71619000 24.41748000 -0.00297900 -0.00690000 -0.00462600 +Ge 4.86850000 2.11685000 25.90108000 0.00338600 0.00791900 -0.00836000 +Ge 0.66305000 3.52051000 24.42818000 -0.00458000 -0.00343100 -0.01372000 +Ge 2.06377000 4.92130000 25.90991000 0.00476700 0.00651900 -0.01619200 +Ge 0.66874000 6.32796000 21.45885000 0.00491800 -0.01496900 0.01712400 +Ge 2.07081000 7.72683000 22.94081000 0.00095200 0.01165000 -0.00638900 +Ge 4.86954000 4.92793000 22.93797000 0.00297300 0.00205300 -0.00478100 +Ge 3.47086000 9.13016000 21.45356000 0.00770400 -0.02058900 0.01861500 +Ge 9.10502000 9.11412000 15.51004000 0.02610100 -0.02227100 -0.02180400 +Ge 6.31167000 6.29879000 15.52252000 0.01096200 -0.01581500 0.02833100 +Ge 3.46671000 9.13784000 15.54775000 0.01074400 -0.01769300 0.03556200 +Ge 4.87161000 10.55032000 17.00961000 -0.00391700 -0.00380400 -0.00071400 +Ge 3.47573000 6.32971000 18.47729000 0.00794900 -0.02087500 0.00318700 +Ge 4.87785000 7.73378000 19.96397000 -0.00501600 0.00291600 -0.02596200 +Ge 0.66743000 9.13535000 18.50583000 -0.01120800 0.00805200 0.02783200 +Ge 6.25159000 6.28221000 9.85458000 -0.02363400 0.01065600 -0.00531200 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-0.02302700 -0.01390900 +Ge 10.44826000 10.48877000 11.28348000 -0.04974300 0.03277300 0.05498700 +Ge 6.26206000 0.72022000 9.89287000 0.02159600 0.00067900 0.00535800 +Ge 7.71782000 7.70707000 11.26151000 -0.00352600 -0.02496200 0.02495300 +Ge 3.47065000 6.32220000 12.61861000 0.02014500 -0.00794000 -0.04982400 +Ge 7.66598000 10.52475000 25.90872000 0.00681400 0.00610100 -0.01453400 +Ge 2.06102000 4.93605000 14.10085000 0.01203000 0.01160900 0.05796400 +Ge 6.25330000 9.15712000 12.64479000 -0.00356000 0.01021000 -0.02597700 +Ge 7.68532000 10.56668000 14.08098000 -0.03053100 -0.01977800 0.07526000 +Ge 0.67813000 0.69225000 9.83609000 0.02529800 0.01860000 -0.00160600 +Ge 10.43898000 2.10372000 14.07591000 0.00210300 -0.02028400 0.05517400 +Ge 4.88026000 7.71823000 14.09815000 -0.02334700 -0.00755500 0.03662700 +Ge 2.12804000 2.11971000 11.25380000 -0.01299700 0.01933900 0.02829700 +Ge 0.65449000 6.33847000 9.88373000 -0.00301300 -0.00509000 0.01259100 +Ge 3.46685000 6.32295000 24.42466000 -0.00653400 -0.00611100 -0.01118100 +Ge 6.26594000 9.12446000 24.42640000 -0.00493600 -0.00574700 -0.01117800 +Ge 9.07141000 6.31954000 24.41892000 -0.00339400 -0.00629300 -0.00939400 +Ge 0.66278000 9.13055000 24.41565000 -0.00741800 -0.00971800 -0.00343600 +Ge 2.05987000 10.52755000 25.90499000 0.00583500 0.00600000 -0.01486100 +Ge 6.27748000 0.71768000 21.45683000 0.00188400 -0.01132600 0.01880600 +Ge 7.67954000 2.11845000 22.93845000 0.00106200 0.00615500 -0.00627900 +Ge 9.07966000 3.52376000 21.45273000 0.00754600 -0.02031000 0.01934000 +Ge 10.48049000 4.91706000 22.94352000 0.00008100 0.00803400 -0.01356000 +Ge 10.47245000 7.72092000 25.90094000 0.00243000 0.00673600 -0.00816100 +Ge 9.07515000 0.71435000 24.42397000 -0.00473300 -0.00685600 -0.01233500 +Ge 6.27099000 3.51965000 24.41480000 -0.00598900 -0.00657900 -0.00305000 +Ge 7.66840000 4.91687000 25.90483000 0.00752500 0.00634500 -0.01723600 +Ge 6.27412000 6.33088000 21.45492000 -0.02110800 0.00696900 0.02092500 +Ge 7.67077000 7.72933000 22.94300000 0.00566200 0.00284100 -0.00921200 +Ge 9.07519000 9.12897000 21.45719000 -0.01456200 0.00241100 0.01781700 +Ge 10.47330000 10.53131000 22.93996000 0.00561400 0.00288400 -0.00494100 +Ge 10.47344000 2.11150000 25.91203000 0.00260000 0.00736000 -0.02161500 +Ge 0.64105000 6.37008000 15.52869000 0.01004100 0.00093400 0.03168300 +Ge 9.05989000 3.51241000 9.89569000 0.01858600 0.01728400 0.04173500 +Ge 0.67157000 3.53823000 18.47636000 -0.01132000 0.00300600 0.00098700 +Ge 4.87375000 2.12395000 19.98354000 -0.00584700 -0.00626800 -0.01815800 +Ge 3.47342000 0.72365000 18.49914000 -0.00681300 0.00114700 0.01963400 +Ge 4.88940000 4.91555000 17.00559000 -0.01501000 -0.00026400 -0.01251400 +Ge 3.50162000 3.50048000 15.51525000 0.01560200 -0.02305200 -0.01072000 +Ge 2.08173000 2.12685000 17.00946000 -0.00504600 -0.00635500 -0.01105400 +Ge 0.66564000 0.72701000 15.54033000 0.00284100 0.00280400 0.02376400 +Ge 2.07352000 4.93325000 19.96910000 -0.00578400 -0.00400700 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0.00676900 0.00639800 -0.04550200 +Si 9.06714000 0.70527000 1.79919000 0.00019200 -0.00188400 -0.01522400 +Si 10.46784000 2.10674000 3.13362000 0.01095600 0.00329500 0.01880500 +Si 9.04496000 0.73720000 12.65416000 0.07331700 -0.04093300 -0.04770100 +Si 10.44093000 4.95524000 11.30253000 0.02833800 -0.02677200 -0.08706700 +Si 9.07535000 9.11115000 9.82805000 -0.00938500 0.00548300 0.03423500 +Si 3.52678000 0.72231000 12.67031000 -0.04659400 0.02263300 0.08722200 +Si 2.06142000 2.11347000 0.46121000 0.01007300 0.00810300 -0.04452800 +Si 3.46486000 3.51453000 27.31696000 -0.00493700 -0.00863800 -0.03495600 +Si 4.86385000 4.91571000 0.46430000 0.00769400 0.00489600 -0.04629000 +Si 3.45956000 0.70953000 1.80187000 -0.00340200 -0.00751200 -0.01377900 +Si 4.85922000 2.10864000 3.13791000 0.00678900 0.01084200 0.02500500 +Si 0.65567000 3.51513000 1.79542000 -0.00611300 -0.00967000 -0.01171500 +Si 2.05557000 4.91080000 3.13303000 0.01086900 0.00410500 0.02115100 +Si 0.65646000 6.32350000 27.31518000 -0.00835400 -0.01033300 -0.03223000 +Si 2.05525000 7.72179000 0.46355000 0.00773100 0.00937300 -0.04435900 +Si 3.45768000 9.12320000 27.31871000 -0.00778700 -0.00906200 -0.03729300 +Si 4.85863000 10.52469000 0.46190000 0.00729200 0.00834900 -0.04454300 +Si 3.45662000 6.31609000 1.79954000 -0.00165400 -0.00456600 -0.01589500 +Si 4.85579000 7.71722000 3.13517000 0.01022600 0.00662400 0.01796100 +Si 0.65147000 9.12109000 1.80403000 -0.00229600 -0.00495800 -0.01489800 +Si 4.88806000 2.12781000 14.05334000 -0.01148800 -0.01192200 -0.01747900 +Si 4.88030000 4.85931000 11.25922000 0.00729300 0.02362100 0.07021900 +Si 6.26298000 3.51077000 1.80395000 -0.00130600 -0.00192200 -0.01472200 +Si 3.45019000 9.13475000 9.87368000 0.02391300 0.01416200 0.07122400 +Si 7.66500000 4.90884000 3.14157000 0.00572300 0.00887000 0.01579700 +Si 10.46661000 10.51845000 0.46301000 0.00899200 0.00542400 -0.04590300 +Si 7.66483000 7.71624000 0.46149000 0.01034500 0.00901700 -0.04663600 +Si 6.26392000 0.69910000 4.46560000 -0.00665600 0.00104700 -0.03239500 +Si 7.65996000 2.09691000 5.79957000 0.01660900 -0.01180600 0.05466500 +Si 9.06862000 3.50345000 4.47999000 0.00654800 0.01280400 -0.03952800 +Si 10.47297000 4.90851000 5.81183000 0.01469300 -0.00346900 0.04440000 +Si 9.06022000 0.70047000 7.15005000 0.02173500 0.00561000 -0.00583300 +Si 10.46805000 2.10563000 8.47265000 -0.01685400 0.00935100 0.06867200 +Si 6.26059000 3.50068000 7.13091000 0.00153300 0.01307700 -0.02267400 +Si 2.08526000 10.48477000 8.47095000 -0.01855700 0.00913500 -0.00403400 +Si 7.66367000 4.89275000 8.45509000 -0.00857300 0.01993900 0.02919100 +Si 7.65470000 7.70675000 5.81304000 -0.02244300 0.02017800 0.04684400 +Si 9.05787000 9.11160000 4.48120000 -0.00094400 0.00224900 -0.04497300 +Si 10.46175000 10.51606000 5.80907000 0.01516400 0.01216700 0.04615900 +Si 9.06328000 6.30681000 7.14466000 0.01264900 0.02406300 -0.01169100 +Si 10.44798000 7.73140000 8.47455000 0.02546600 -0.03718000 0.00380600 +Si 6.25550000 9.11384000 7.16170000 0.00170600 0.00273700 0.00441900 +Si 7.67708000 10.49895000 8.49863000 -0.04185700 0.04059000 0.03302700 +Si 6.25554000 6.31236000 4.47162000 0.00739200 0.00410200 -0.03050300 +Si 0.65323000 9.11275000 7.13927000 0.01160400 0.01904500 -0.01607500 +Si 4.82904000 7.73636000 8.50352000 -0.00771600 0.00496800 0.05652700 +Si 3.44949000 6.31807000 7.15462000 0.02417000 0.01575000 -0.00257800 +Si 9.06745000 9.11802000 27.31598000 -0.00678400 -0.01047700 -0.03389800 +Si 9.06338000 6.31289000 1.80216000 -0.00411100 -0.00922800 -0.01707700 +Si 10.46180000 7.71133000 3.13941000 0.00273600 0.01222500 0.01685600 +Si 6.25911000 9.11682000 1.79685000 -0.00737500 -0.00640600 -0.01440200 +Si 7.66067000 10.51245000 3.13305000 0.01781000 0.00371100 0.01871700 +Si 0.65366000 0.70988000 4.47293000 0.00772100 0.00561900 -0.03143800 +Si 2.05557000 2.10590000 5.81167000 -0.00412100 -0.00934100 0.04739600 +Si 3.45429000 3.51001000 4.47810000 0.00719500 0.00463100 -0.04286900 +Si 4.85688000 4.91356000 5.80831000 -0.00976500 0.03763300 0.05664400 +Si 3.46725000 0.70541000 7.14696000 0.00562900 0.02086900 0.01116900 +Si 4.85165000 2.13346000 8.48067000 0.02840000 -0.04168200 0.02011300 +Si 0.66408000 3.51473000 7.15755000 0.02217200 0.01378900 0.00047800 +Si 2.08486000 4.89883000 8.50527000 -0.04133900 0.01637800 0.04577600 +Si 0.65263000 6.31112000 4.46802000 -0.00101800 0.00036500 -0.04034700 +Si 2.04695000 7.70902000 5.80341000 0.01758600 -0.01711200 0.04151400 +Si 3.45458000 9.11462000 4.48100000 0.00787500 0.00952300 -0.04526100 +Si 4.86253000 10.51716000 5.80977000 0.01452200 0.00722800 0.04537800 +Si 6.26508000 6.31556000 27.31826000 -0.00696300 -0.01125500 -0.04167900 +Si 0.66178000 0.71229000 27.31820000 -0.00632300 -0.01003800 -0.04124800 +160 +Lattice="11.237298387 -0.006483985 -0.000270489 -0.00648389 11.237085731 -0.000644426 -0.000676803 -0.001443793 28.082791118" Properties=species:S:1:pos:R:3:forces:R:3 magmom=4.81e-05 stress="0.0003572202918016765 -0.0003170998711404989 -2.3842564860874044e-05 -0.0003170998711404989 0.00035129085813208745 6.172852525498543e-06 -2.3842564860874044e-05 6.172852525498543e-06 -0.0001312277293716955" free_energy=-790.3944434 energy=-790.39422524 pbc="T T T" +Ge 2.07127000 10.56004000 19.90559000 0.00487600 0.00654700 -0.01352200 +Ge 9.10163000 6.34290000 18.42092000 -0.00407300 -0.00302900 0.03932900 +Ge 10.50269000 7.74182000 19.90522000 -0.00619300 -0.00002900 -0.01529100 +Ge 6.29552000 9.16148000 18.40709000 0.00662700 -0.02090900 -0.00678700 +Ge 7.69754000 10.56019000 19.89347000 -0.00593100 -0.00271400 -0.01492400 +Ge 0.66947000 0.73051000 21.37176000 -0.01428800 0.00290000 0.01779200 +Ge 2.07135000 2.13080000 22.85329000 0.00148500 0.00126700 -0.00438600 +Ge 10.50733000 10.54446000 16.94727000 -0.00913400 -0.01636800 0.00229900 +Ge 3.47565000 3.53399000 21.37261000 -0.01082500 0.00243100 0.02201300 +Ge 3.47559000 0.71789000 24.32207000 -0.00244100 -0.00570200 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3.13085000 0.00018800 0.00251500 -0.02048800 +Si 6.27677000 0.71619000 27.22032000 0.00285000 0.00184500 -0.02050100 +Si 6.28312000 3.53472000 12.64401000 0.00503100 -0.01635600 0.00293900 +Si 9.08343000 3.52231000 27.22315000 0.00244800 0.00166000 -0.02510700 +Si 10.48717000 4.92849000 0.45720000 -0.00138500 -0.00619800 -0.03340600 +Si 9.08171000 0.71042000 1.79254000 0.00706600 0.00381100 -0.00967000 +Si 10.48587000 2.11504000 3.12420000 0.00277800 -0.00022600 -0.01653800 +Si 9.06407000 0.74008000 12.60809000 -0.01088800 -0.00280300 0.02557300 +Si 10.46139000 4.96634000 11.25926000 0.00361100 0.00510000 0.00483400 +Si 9.09367000 9.13013000 9.79658000 -0.00649600 -0.00342900 0.02256500 +Si 3.53045000 0.72610000 12.63195000 -0.00242800 -0.00443400 0.00304600 +Si 2.06621000 2.11821000 0.45722000 -0.00064800 -0.00359500 -0.03483300 +Si 3.47262000 3.52102000 27.22145000 0.00036800 0.00323400 -0.02142600 +Si 4.87416000 4.92595000 0.46031000 0.00023700 -0.00300600 -0.03566000 +Si 3.46517000 0.71181000 1.79508000 0.00455000 0.00515200 -0.00789900 +Si 4.86824000 2.11476000 3.12861000 0.00288700 0.00193000 -0.01719700 +Si 0.65802000 3.52045000 1.78863000 0.00409800 0.00097500 -0.00749600 +Si 2.06175000 4.91966000 3.12346000 0.00137700 -0.00149200 -0.02118900 +Si 0.66091000 6.33306000 27.21969000 0.00175300 0.00081200 -0.01988300 +Si 2.06246000 7.73543000 0.45952000 -0.00064700 -0.00246900 -0.03356400 +Si 3.46784000 9.13851000 27.22305000 0.00139800 0.00220700 -0.02332700 +Si 4.87150000 10.54399000 0.45794000 -0.00149000 -0.00323300 -0.03367900 +Si 3.46489000 6.32737000 1.79260000 0.00471000 0.00283000 -0.00915400 +Si 4.86757000 7.73195000 3.12550000 0.00376500 -0.00065000 -0.01969900 +Si 0.65659000 9.13548000 1.79702000 0.00340400 0.00460400 -0.00863200 +Si 4.89640000 2.13274000 14.00427000 0.00492000 -0.00284100 -0.00337600 +Si 4.89094000 4.87074000 11.22466000 0.00454400 -0.00490400 0.00827500 +Si 6.27439000 3.51906000 1.79720000 0.00420700 0.00304900 -0.00859500 +Si 3.46171000 9.15122000 9.84363000 -0.01981300 0.00006700 0.03581300 +Si 7.67968000 4.92050000 3.13189000 0.00088400 0.00235800 -0.01858100 +Si 10.48835000 10.54014000 0.45920000 0.00081600 -0.00319300 -0.03569600 +Si 7.68101000 7.73244000 0.45755000 -0.00225700 -0.00395100 -0.03578500 +Si 6.27380000 0.70310000 4.44867000 0.00769000 0.00381400 0.01961100 +Si 7.67399000 2.10308000 5.78277000 0.01244100 -0.00111400 -0.00651700 +Si 9.08492000 3.51379000 4.46279000 0.00521900 0.00474300 0.01637600 +Si 10.49258000 4.92079000 5.79455000 0.00974800 0.00109500 -0.00440900 +Si 9.07607000 0.70594000 7.12560000 0.01458000 0.00443000 0.03854700 +Si 10.48478000 2.11421000 8.44750000 -0.00000800 0.01573000 0.02211500 +Si 6.27230000 3.50970000 7.10562000 0.00304600 0.00813900 0.01786800 +Si 2.09249000 10.50294000 8.44168000 0.00962700 -0.00267900 0.00251100 +Si 7.67793000 4.90480000 8.42812000 0.00224100 0.01279900 0.00112200 +Si 7.66927000 7.72337000 5.79569000 -0.00450700 0.01594600 -0.00335000 +Si 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7.67858000 10.53268000 3.12352000 0.00179800 0.00222500 -0.02176400 +Si 0.65554000 0.71151000 4.45582000 0.00638900 0.00494100 0.01771900 +Si 2.05973000 2.10958000 5.79424000 0.00686100 0.00406100 -0.00268600 +Si 3.46185000 3.51729000 4.46051000 0.00403600 0.00805400 0.02290800 +Si 4.86642000 4.92544000 5.79144000 -0.00293400 0.01637200 -0.00370300 +Si 3.47360000 0.70924000 7.12315000 0.00455800 0.00383900 0.02811400 +Si 4.86218000 2.13639000 8.45296000 0.01474200 -0.00087800 0.00332300 +Si 0.66816000 3.52130000 7.13310000 0.00010800 -0.00185400 0.03734100 +Si 2.08821000 4.90852000 8.47858000 -0.00495500 0.01622000 0.00692700 +Si 0.65663000 6.32135000 4.45048000 0.00242600 0.00251700 0.01430500 +Si 2.05479000 7.72119000 5.78576000 0.01386000 -0.00175200 -0.01303000 +Si 3.46471000 9.13102000 4.46331000 0.00729000 0.00762300 0.01301600 +Si 4.87595000 10.53625000 5.79231000 0.00117300 0.00430700 -0.00051300 +Si 6.27839000 6.32761000 27.22252000 0.00128700 0.00244100 -0.02664500 +Si 0.66377000 0.71298000 27.22232000 0.00126100 0.00309600 -0.02602300 +160 +Lattice="11.230367845 -0.001283706 0.000117367 -0.001283678 11.230251066 -0.000746526 0.000293186 -0.001697287 28.09578325" Properties=species:S:1:pos:R:3:forces:R:3 magmom=9.6e-06 stress="-0.0001742879008311641 0.00021399638189003342 2.3337002621677503e-05 0.00021399638189003342 -0.00017552996114721486 -1.0117486293056762e-05 2.3337002621677503e-05 -1.0117486293056762e-05 -0.00011061826623802897" free_energy=-790.40182081 energy=-790.4017684 pbc="T T T" +Ge 2.07588000 10.55483000 19.91389000 0.00106600 0.00039400 0.01087900 +Ge 9.09931000 6.34288000 18.43230000 -0.00832200 0.00268100 0.01079300 +Ge 10.50008000 7.74179000 19.91372000 -0.00133400 -0.00167900 0.01051500 +Ge 6.29695000 9.15729000 18.41528000 0.00331500 -0.00793700 -0.00602600 +Ge 7.69796000 10.55696000 19.90186000 -0.00873700 -0.00743400 -0.00765000 +Ge 0.66921000 0.73036000 21.38285000 -0.00298100 0.00350400 0.00383200 +Ge 2.07194000 2.13033000 22.86364000 -0.00303600 -0.00446600 -0.00542400 +Ge 10.50574000 10.54166000 16.95551000 -0.00631300 -0.01279700 -0.00242700 +Ge 3.47517000 3.53341000 21.38405000 -0.00309100 0.00026200 0.00544000 +Ge 3.47446000 0.71847000 24.33329000 0.00156800 0.00290800 0.00032900 +Ge 4.87827000 2.12292000 25.81162000 -0.00173300 -0.00340100 -0.02498600 +Ge 0.66659000 3.52584000 24.34331000 0.00035600 0.00570800 -0.00587400 +Ge 2.07080000 4.93012000 25.81985000 -0.00224000 -0.00311700 -0.02943300 +Ge 0.67421000 6.33692000 21.38611000 0.00233400 0.00271400 0.00196800 +Ge 2.07898000 7.74029000 22.86145000 -0.00363600 -0.00288800 -0.00692700 +Ge 4.88065000 4.93798000 22.85883000 -0.00283200 -0.00287600 -0.00451000 +Ge 3.48225000 9.14455000 21.38100000 0.00283000 -0.00199800 0.00131000 +Ge 9.12581000 9.13131000 15.45579000 0.01391400 -0.01873100 0.00212500 +Ge 6.32597000 6.31064000 15.47114000 0.00445900 -0.01567600 0.00793000 +Ge 3.47800000 9.15268000 15.49638000 -0.01442400 0.00080000 0.01621600 +Ge 4.88512000 10.56868000 16.95118000 -0.00622600 -0.00328200 0.01018400 +Ge 3.48565000 6.33988000 18.41419000 -0.00213000 -0.01121900 0.00215800 +Ge 4.88986000 7.74825000 19.89390000 -0.00364100 -0.00651600 -0.01442500 +Ge 0.67325000 9.15006000 18.44379000 -0.00529300 0.00506700 0.01775400 +Ge 6.26348000 6.29580000 9.82071000 -0.01317000 -0.00027900 0.02910500 +Ge 7.70652000 7.74327000 16.94397000 0.02022600 -0.00663300 -0.01161500 +Ge 6.26626000 0.76592000 15.47238000 -0.01662400 0.01454300 0.03017600 +Ge 9.05580000 3.56375000 15.46255000 -0.01746400 0.00461600 0.00588900 +Ge 10.48931000 4.94691000 16.93948000 -0.01387100 0.00132800 0.00965000 +Ge 9.09568000 0.73067000 18.41394000 -0.00393700 -0.00746700 0.00488500 +Ge 10.50244000 2.13401000 19.89489000 -0.00127500 -0.00623400 -0.01160700 +Ge 6.28701000 3.53551000 18.44494000 -0.00449400 0.00443000 0.01406200 +Ge 7.69339000 4.94283000 19.90939000 -0.00288200 -0.00274100 0.01806400 +Ge 7.68109000 2.14834000 16.95476000 -0.00918500 0.00397900 0.01038400 +Ge 2.06830000 7.75404000 16.96121000 -0.00617600 0.00303100 0.02205800 +Ge 4.88407000 10.54631000 22.86209000 -0.00235100 -0.00381400 -0.00695500 +Ge 4.87688000 7.73644000 25.82139000 -0.00270300 -0.00288900 -0.03268700 +Ge 2.07604000 10.55357000 14.00757000 -0.00022800 -0.01172200 0.01335700 +Ge 0.64696000 3.54506000 12.60670000 -0.00174700 0.00508300 0.03201900 +Ge 10.46731000 10.51206000 11.24882000 0.00855600 0.00330700 -0.01503200 +Ge 6.27380000 0.72453000 9.85964000 -0.00819400 -0.00622200 0.00844400 +Ge 7.73386000 7.72135000 11.22470000 -0.01090900 -0.00978200 0.00438500 +Ge 3.48088000 6.33318000 12.57213000 -0.00098100 -0.00352300 0.02852200 +Ge 7.68459000 10.54507000 25.81894000 -0.00116700 -0.00348200 -0.02910500 +Ge 2.06814000 4.94524000 14.05587000 0.01197200 0.00553900 0.00047400 +Ge 6.26798000 9.17499000 12.59982000 -0.00372800 -0.00871900 0.02214000 +Ge 7.70144000 10.58549000 14.03726000 -0.00323400 0.00437000 0.00232700 +Ge 0.68116000 0.69476000 9.80244000 0.00357700 0.00252700 0.03263100 +Ge 10.45663000 2.11107000 14.03112000 0.00093500 -0.00341800 0.01036000 +Ge 4.89086000 7.73199000 14.05192000 -0.00221300 -0.00672100 -0.00058700 +Ge 2.13199000 2.12491000 11.21709000 0.01064900 0.00449000 0.00669600 +Ge 0.65913000 6.34801000 9.85076000 0.00013800 0.00670200 0.00860800 +Ge 3.47601000 6.33389000 24.34002000 -0.00143400 0.00342500 -0.00431500 +Ge 6.28091000 9.14118000 24.34184000 0.00255100 0.00359400 -0.00403000 +Ge 9.08929000 6.33337000 24.33464000 0.00303900 0.00355600 -0.00380900 +Ge 0.66907000 9.14413000 24.33135000 -0.00072200 0.00153100 0.00189900 +Ge 2.06988000 10.54495000 25.81497000 -0.00118500 -0.00425400 -0.02970600 +Ge 6.28843000 0.72119000 21.38444000 -0.00173600 -0.00097500 0.00447000 +Ge 7.69334000 2.12591000 22.85937000 -0.00300100 -0.00321300 -0.00607100 +Ge 9.09666000 3.53250000 21.38049000 0.00378700 -0.00525900 0.00298700 +Ge 10.49995000 4.93037000 22.86410000 -0.00127200 -0.00284800 -0.01074000 +Ge 10.49364000 7.73844000 25.81166000 -0.00341700 -0.00545800 -0.02484100 +Ge 9.09005000 0.71957000 24.33953000 0.00009800 0.00143700 -0.00459500 +Ge 6.28300000 3.52771000 24.33079000 0.00024600 0.00157500 0.00067800 +Ge 7.68413000 4.92859000 25.81493000 0.00052000 -0.00312600 -0.03107500 +Ge 6.28656000 6.34414000 21.38262000 -0.00603600 0.00536700 0.00317200 +Ge 7.68776000 7.74518000 22.86370000 -0.00340800 -0.00276600 -0.00769900 +Ge 9.09376000 9.14769000 21.38479000 -0.00274500 0.00438700 0.00390200 +Ge 10.49602000 10.55295000 22.86100000 -0.00188100 -0.00523100 -0.00650100 +Ge 10.49170000 2.12044000 25.82202000 -0.00174100 -0.00190200 -0.03422200 +Ge 0.64641000 6.38023000 15.47697000 -0.00662000 -0.00421900 0.03828800 +Ge 9.07727000 3.52329000 9.86468000 -0.01377000 0.01348200 0.01060900 +Ge 0.67449000 3.54403000 18.41304000 -0.00295200 -0.00375500 -0.00157800 +Ge 4.88276000 2.12921000 19.91385000 -0.00669400 -0.00546600 0.00878300 +Ge 3.47943000 0.72652000 18.43686000 -0.00499900 0.00114800 0.00403900 +Ge 4.89904000 4.92566000 16.94649000 -0.00087400 -0.01856100 -0.00568400 +Ge 3.51045000 3.50615000 15.46142000 0.00829500 -0.01661800 0.00747200 +Ge 2.08638000 2.13081000 16.95040000 0.00256200 -0.00207200 -0.00348500 +Ge 0.66798000 0.72853000 15.48834000 0.01130100 -0.02635700 0.01537800 +Ge 2.07972000 4.94154000 19.89952000 -0.00435400 -0.00683500 -0.00647400 +Si 9.11254000 6.32323000 12.67014000 0.00658300 -0.02576600 -0.00777800 +Si 3.51419000 3.54123000 9.81675000 0.01185800 0.00555100 0.02565900 +Si 7.66521000 2.13349000 11.28973000 0.00996300 -0.00661900 -0.00275500 +Si 2.07074000 7.78693000 11.21800000 -0.01680300 -0.00056800 0.01913400 +Si 0.67035000 9.09923000 12.63204000 -0.02378900 -0.00035600 0.00465600 +Si 4.82427000 10.54941000 11.21871000 -0.00235700 0.02989800 0.02167200 +Si 10.50196000 7.73507000 14.00991000 0.01509800 -0.01617100 0.00367000 +Si 7.68505000 4.93799000 14.00059000 -0.00410100 -0.00853500 0.00691900 +Si 7.67886000 2.11905000 0.45926000 -0.00021000 -0.00265200 -0.03290300 +Si 2.06271000 10.53683000 3.13092000 -0.00056100 0.00122500 -0.02527800 +Si 6.27662000 0.71645000 27.21988000 0.00412100 0.00320600 -0.01882000 +Si 6.28320000 3.53510000 12.64417000 0.00422900 -0.02162600 -0.00080100 +Si 9.08332000 3.52262000 27.22268000 0.00367000 0.00308900 -0.02341300 +Si 10.48707000 4.92896000 0.45689000 -0.00245000 -0.00788500 -0.03228300 +Si 9.08138000 0.71093000 1.79243000 0.00794900 0.00458000 -0.00863600 +Si 10.48565000 2.11561000 3.12436000 0.00163900 -0.00065100 -0.02144800 +Si 9.06429000 0.74030000 12.60779000 -0.02151800 0.00200700 0.03391900 +Si 10.46153000 4.96656000 11.25862000 0.00014300 0.00932100 0.01611900 +Si 9.09381000 9.13030000 9.79680000 -0.00623000 -0.00392500 0.02157600 +Si 3.53007000 0.72645000 12.63246000 0.00296700 -0.00813700 -0.00710500 +Si 2.06632000 2.11830000 0.45688000 -0.00201700 -0.00507700 -0.03399500 +Si 3.47277000 3.52099000 27.22098000 0.00106300 0.00480800 -0.01960500 +Si 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0.00094400 +Si 6.27434000 3.51928000 1.79707000 0.00493600 0.00373900 -0.00745500 +Si 3.46229000 9.15118000 9.84410000 -0.02486600 -0.00255400 0.03145600 +Si 7.67971000 4.92083000 3.13200000 0.00028000 0.00143300 -0.02330100 +Si 10.48861000 10.54037000 0.45888000 -0.00032200 -0.00436500 -0.03477000 +Si 7.68122000 7.73264000 0.45721000 -0.00387300 -0.00558900 -0.03481300 +Si 6.27356000 0.70346000 4.44845000 0.00943100 0.00416500 0.02662200 +Si 7.67393000 2.10337000 5.78319000 0.01208100 0.00026900 -0.01516700 +Si 9.08482000 3.51428000 4.46251000 0.00501200 0.00377300 0.02409800 +Si 10.49258000 4.92120000 5.79490000 0.00907500 0.00143900 -0.01136700 +Si 9.07593000 0.70651000 7.12556000 0.01367900 0.00428600 0.04504200 +Si 10.48438000 2.11482000 8.44803000 0.00187300 0.01692900 0.01569800 +Si 6.27229000 3.51002000 7.10542000 0.00314700 0.00758900 0.02371800 +Si 2.09296000 10.50265000 8.44162000 0.01327900 -0.00379500 0.00283900 +Si 7.67785000 4.90523000 8.42829000 0.00421700 0.01152000 -0.00228700 +Si 7.66927000 7.72367000 5.79605000 -0.00220900 0.01550100 -0.01064500 +Si 9.07655000 9.13037000 4.46334000 0.00291000 0.00754000 0.02776600 +Si 10.48430000 10.53832000 5.79219000 0.00576700 0.00312900 -0.01810600 +Si 9.08137000 6.32251000 7.11986000 -0.00229300 0.00757500 0.01774900 +Si 10.46995000 7.74611000 8.44621000 0.01024400 0.01244700 -0.00264200 +Si 6.27023000 9.13111000 7.13752000 -0.00970900 0.00791000 0.04740800 +Si 7.69178000 10.52159000 8.47173000 0.00363900 0.00840600 0.00008700 +Si 6.26896000 6.32547000 4.45450000 0.00350800 0.00798800 0.02658100 +Si 0.65981000 9.12819000 7.11385000 0.00873600 -0.00487100 0.01718500 +Si 4.84052000 7.75071000 8.47765000 -0.00971200 0.02165300 0.02069700 +Si 3.45980000 6.33034000 7.12992000 -0.00051400 0.00926700 0.05532800 +Si 9.08672000 9.13589000 27.22023000 0.00172000 0.00473600 -0.01896700 +Si 9.08029000 6.32671000 1.79525000 0.00381200 0.00453900 -0.00960800 +Si 10.48205000 7.72934000 3.13000000 -0.00139200 -0.00099900 -0.02655500 +Si 6.27301000 9.13367000 1.78996000 0.00649200 0.00409500 -0.00798400 +Si 7.67903000 10.53273000 3.12365000 -0.00024500 0.00199700 -0.02728200 +Si 0.65564000 0.71157000 4.45557000 0.00621200 0.00478200 0.02438900 +Si 2.05977000 2.10955000 5.79458000 0.00833200 0.00572900 -0.00980000 +Si 3.46199000 3.51739000 4.46018000 0.00360200 0.00845700 0.03196900 +Si 4.86647000 4.92582000 5.79186000 -0.00222500 0.01369600 -0.01224300 +Si 3.47356000 0.70955000 7.12322000 0.00464000 0.00190100 0.03063200 +Si 4.86234000 2.13634000 8.45306000 0.01326500 0.00335500 0.00116000 +Si 0.66853000 3.52128000 7.13306000 -0.00272500 -0.00369600 0.04283300 +Si 2.08819000 4.90854000 8.47887000 -0.00095000 0.01672300 0.00163000 +Si 0.65701000 6.32112000 4.45015000 0.00277200 0.00274000 0.02168900 +Si 2.05533000 7.72085000 5.78604000 0.01356400 0.00027900 -0.02062200 +Si 3.46521000 9.13092000 4.46294000 0.00720600 0.00741200 0.02114400 +Si 4.87652000 10.53617000 5.79264000 -0.00065400 0.00368300 -0.00699100 +Si 6.27858000 6.32761000 27.22200000 0.00237100 0.00426900 -0.02461200 +Si 0.66386000 0.71289000 27.22179000 0.00226800 0.00483300 -0.02396100 +160 +Lattice="11.231457024 -0.002359349 -6.87e-05 -0.002359291 11.231394969 -0.000638726 -0.000172125 -0.001427624 28.099175315" Properties=species:S:1:pos:R:3:forces:R:3 magmom=6.1e-06 stress="-2.2213530979018514e-05 -7.425523407063313e-05 -5.311524266126653e-06 -7.425523407063313e-05 -2.1227372537128958e-05 1.8100376465061448e-06 -5.311524266126653e-06 1.8100376465061448e-06 4.320372616936392e-05" free_energy=-790.40587576 energy=-790.40586281 pbc="T T T" +Ge 2.07493000 10.55608000 19.91665000 -0.00152900 0.00100100 0.02385100 +Ge 9.09870000 6.34291000 18.43605000 -0.00721800 0.00149600 -0.00148000 +Ge 10.49979000 7.74167000 19.91625000 -0.00158700 -0.00015700 0.02369000 +Ge 6.29674000 9.15681000 18.41697000 0.00308700 -0.00668700 -0.01501700 +Ge 7.69672000 10.55699000 19.90342000 -0.00885400 -0.00662800 0.00625400 +Ge 0.66831000 0.73086000 21.38610000 0.00045500 0.00035100 -0.01020500 +Ge 2.07142000 2.13035000 22.86596000 -0.00413500 -0.00252300 0.00365300 +Ge 10.50486000 10.54074000 16.95740000 -0.00366800 -0.00999000 0.00841600 +Ge 3.47436000 3.53372000 21.38748000 -0.00154000 -0.00262000 -0.00996800 +Ge 3.47436000 0.71847000 24.33613000 0.00152400 0.00179900 -0.01546000 +Ge 4.87808000 2.12288000 25.81297000 -0.00151000 -0.00294700 -0.01359900 +Ge 0.66584000 3.52663000 24.34564000 0.00094900 0.00395400 -0.01845900 +Ge 2.07007000 4.93063000 25.82083000 -0.00294000 -0.00161000 -0.01650900 +Ge 0.67355000 6.33755000 21.38926000 0.00094300 0.00274200 -0.01272400 +Ge 2.07787000 7.74117000 22.86370000 -0.00349000 -0.00305900 0.00178000 +Ge 4.88015000 4.93812000 22.86119000 -0.00379600 -0.00136800 0.00352800 +Ge 3.48168000 9.14481000 21.38413000 0.00125900 -0.00020200 -0.01413500 +Ge 9.12697000 9.12997000 15.45724000 0.00581800 -0.01105600 -0.00678800 +Ge 6.32616000 6.30958000 15.47405000 -0.00011100 -0.00977900 -0.00711700 +Ge 3.47659000 9.15299000 15.50012000 -0.01389500 -0.00034700 -0.00038200 +Ge 4.88376000 10.56919000 16.95379000 -0.00743600 -0.00296100 0.02015500 +Ge 3.48506000 6.33924000 18.41658000 -0.00318700 -0.00999500 -0.00785000 +Ge 4.88892000 7.74842000 19.89484000 -0.00213700 -0.00705200 0.00049100 +Ge 0.67159000 9.15156000 18.44780000 -0.00390200 0.00339300 0.00778500 +Ge 6.26201000 6.29606000 9.82346000 -0.00547300 -0.00197600 0.01636900 +Ge 7.70750000 7.74318000 16.94480000 0.01549500 -0.01002900 0.00247300 +Ge 6.26503000 0.76653000 15.47651000 -0.00667500 0.00678000 0.01346500 +Ge 9.05491000 3.56382000 15.46544000 -0.01242900 -0.00307200 -0.00770400 +Ge 10.48819000 4.94614000 16.94209000 -0.01306100 0.00520600 0.01921900 +Ge 9.09574000 0.72946000 18.41643000 -0.00332100 -0.00843300 -0.00662600 +Ge 10.50287000 2.13300000 19.89594000 -0.00199300 -0.00617400 0.00297900 +Ge 6.28652000 3.53573000 18.44880000 -0.00286500 0.00219400 0.00222800 +Ge 7.69328000 4.94269000 19.91251000 -0.00617200 -0.00162200 0.02952100 +Ge 7.68103000 2.14831000 16.95748000 -0.01234400 0.00600200 0.02164100 +Ge 2.06695000 7.75501000 16.96489000 -0.00585300 0.00385200 0.03109600 +Ge 4.88296000 10.54699000 22.86433000 -0.00147200 -0.00335100 0.00220100 +Ge 4.87607000 7.73702000 25.82205000 -0.00214900 -0.00174300 -0.01884200 +Ge 2.07508000 10.55364000 14.00871000 -0.00208800 -0.01095000 0.03237800 +Ge 0.64696000 3.54530000 12.61003000 -0.00851800 0.01120500 0.02633600 +Ge 10.46647000 10.51323000 11.25017000 0.01150000 -0.00267500 -0.00776300 +Ge 6.27408000 0.72376000 9.86130000 -0.00847200 -0.00366400 0.00245700 +Ge 7.73295000 7.72039000 11.22674000 -0.00814700 -0.00262400 0.01302600 +Ge 3.48082000 6.33320000 12.57445000 -0.00588800 -0.00060800 0.02693000 +Ge 7.68397000 10.54558000 25.81993000 -0.00213400 -0.00184500 -0.01645600 +Ge 2.06852000 4.94629000 14.05881000 0.00522100 0.00126900 0.00939700 +Ge 6.26716000 9.17512000 12.60221000 -0.00350900 -0.00658400 0.02076300 +Ge 7.70000000 10.58586000 14.04065000 -0.00111300 0.00557900 0.00574600 +Ge 0.68192000 0.69537000 9.80544000 0.00061500 0.00084300 0.01817500 +Ge 10.45735000 2.10978000 14.03445000 -0.00075400 -0.00005900 0.01274800 +Ge 4.88974000 7.73193000 14.05435000 0.00361400 -0.00446000 0.01034500 +Ge 2.13217000 2.12584000 11.21935000 0.01136000 0.00253400 0.01511800 +Ge 0.65828000 6.34907000 9.85270000 -0.00102400 0.00825700 0.00298000 +Ge 3.47511000 6.33451000 24.34249000 -0.00117500 0.00189300 -0.01730000 +Ge 6.28029000 9.14183000 24.34431000 0.00280600 0.00232200 -0.01699700 +Ge 9.08927000 6.33346000 24.33709000 0.00265500 0.00223700 -0.01889300 +Ge 0.66766000 9.14511000 24.33445000 -0.00022600 0.00049900 -0.01407600 +Ge 2.06870000 10.54595000 25.81602000 -0.00183600 -0.00270700 -0.01655100 +Ge 6.28854000 0.72056000 21.38764000 -0.00245900 -0.00097700 -0.01084200 +Ge 7.69335000 2.12554000 22.86153000 -0.00354200 -0.00347300 0.00238700 +Ge 9.09724000 3.53145000 21.38358000 0.00230800 -0.00390000 -0.01213000 +Ge 10.50005000 4.93008000 22.86579000 -0.00058400 -0.00234400 -0.00063400 +Ge 10.49333000 7.73829000 25.81299000 -0.00295000 -0.00462200 -0.01364300 +Ge 9.09037000 0.71894000 24.34181000 0.00037500 -0.00001100 -0.01757800 +Ge 6.28276000 3.52766000 24.33367000 0.00061900 0.00054500 -0.01541300 +Ge 7.68417000 4.92855000 25.81570000 -0.00013600 -0.00148800 -0.01806000 +Ge 6.28541000 6.34485000 21.38584000 -0.00286900 0.00228600 -0.01108100 +Ge 7.68729000 7.74535000 22.86574000 -0.00479100 -0.00105700 0.00185400 +Ge 9.09294000 9.14826000 21.38796000 -0.00103400 0.00158800 -0.01065600 +Ge 10.49564000 10.55299000 22.86319000 -0.00333700 -0.00330500 0.00210400 +Ge 10.49204000 2.11995000 25.82242000 -0.00125700 -0.00101900 -0.02028200 +Ge 0.64552000 6.38069000 15.48198000 -0.00389300 -0.00789300 0.01900500 +Ge 9.07713000 3.52416000 9.86724000 -0.01438400 0.01109400 -0.00418400 +Ge 0.67349000 3.54436000 18.41519000 -0.00044300 -0.00673600 -0.01075700 +Ge 4.88216000 2.12870000 19.91627000 -0.00572100 -0.00233800 0.02173600 +Ge 3.47896000 0.72651000 18.43974000 -0.00443200 -0.00050100 -0.00419400 +Ge 4.89848000 4.92466000 16.94788000 0.00240900 -0.01720500 0.00849400 +Ge 3.51096000 3.50486000 15.46350000 0.00223400 -0.01020600 -0.00220000 +Ge 2.08615000 2.13065000 16.95194000 0.00191100 -0.00157600 0.00887100 +Ge 0.66836000 0.72719000 15.49169000 0.00799400 -0.02508900 0.00137300 +Ge 2.07873000 4.94153000 19.90120000 -0.00403300 -0.00601000 0.00742800 +Si 9.11207000 6.32221000 12.67229000 0.01535200 -0.02793000 -0.01912400 +Si 3.51439000 3.54175000 9.81934000 0.01406500 0.00454000 0.00989200 +Si 7.66581000 2.13228000 11.28930000 0.01202600 -0.00395600 0.02788500 +Si 2.06879000 7.78664000 11.22102000 -0.01536600 0.01021600 0.02858000 +Si 0.66758000 9.10119000 12.63454000 -0.01674500 -0.01396200 -0.00589300 +Si 4.82391000 10.55095000 11.22049000 -0.00885500 0.02574800 0.03853700 +Si 10.50273000 7.73317000 14.01174000 0.01354100 -0.01364000 0.00913500 +Si 7.68435000 4.93691000 14.00152000 0.00098300 -0.00454200 0.02175600 +Si 7.67962000 2.11855000 0.45626000 -0.00021200 -0.00134500 -0.01101700 +Si 2.06194000 10.53808000 3.13018000 0.00076000 0.00132100 -0.01192100 +Si 6.27681000 0.71619000 27.22118000 0.00466000 0.00138000 -0.02354300 +Si 6.28374000 3.53422000 12.64625000 0.00464700 -0.02891300 -0.01674600 +Si 9.08349000 3.52236000 27.22359000 0.00392000 0.00143500 -0.02770800 +Si 10.48760000 4.92813000 0.45393000 -0.00158100 -0.00606000 -0.01061300 +Si 9.08266000 0.71038000 1.79159000 0.00725400 0.00284100 -0.02354600 +Si 10.48677000 2.11488000 3.12373000 0.00083500 0.00194000 -0.00972200 +Si 9.06512000 0.73890000 12.61040000 -0.03247000 0.01235800 0.03076300 +Si 10.46257000 4.96612000 11.25903000 -0.00283500 0.00865100 0.04396700 +Si 9.09308000 9.13022000 9.79991000 -0.00401900 -0.00530000 -0.00104700 +Si 3.52933000 0.72636000 12.63524000 0.01201900 -0.00938400 -0.02157500 +Si 2.06640000 2.11818000 0.45395000 -0.00283500 -0.00344100 -0.01289200 +Si 3.47227000 3.52138000 27.22227000 0.00033400 0.00364300 -0.02440000 +Si 4.87443000 4.92598000 0.45692000 -0.00027900 -0.00140600 -0.01300600 +Si 3.46555000 0.71194000 1.79435000 0.00580600 0.00618400 -0.02194500 +Si 4.86874000 2.11510000 3.12829000 0.00268800 0.00186800 -0.00956500 +Si 0.65807000 3.52051000 1.78804000 0.00603500 0.00127900 -0.02305800 +Si 2.06196000 4.91990000 3.12284000 -0.00051700 -0.00006000 -0.01460400 +Si 0.66034000 6.33348000 27.22073000 0.00358800 0.00059000 -0.02322800 +Si 2.06241000 7.73585000 0.45638000 -0.00124100 -0.00278300 -0.01093600 +Si 3.46731000 9.13913000 27.22373000 0.00320700 0.00190500 -0.02542700 +Si 4.87144000 10.54440000 0.45478000 -0.00191900 -0.00334400 -0.01102300 +Si 3.46513000 6.32774000 1.79179000 0.00546000 0.00226800 -0.02274200 +Si 4.86801000 7.73237000 3.12490000 0.00216500 0.00087300 -0.01309200 +Si 0.65648000 9.13623000 1.79632000 0.00396300 0.00413000 -0.02256600 +Si 4.89659000 2.13235000 14.00526000 0.00578000 -0.00366300 0.00809700 +Si 4.89139000 4.87103000 11.22785000 0.00042400 -0.01340300 0.00304400 +Si 6.27485000 3.51923000 1.79638000 0.00477100 0.00261000 -0.02216300 +Si 3.46051000 9.15214000 9.84872000 -0.02619500 -0.00055100 0.01494400 +Si 7.68007000 4.92092000 3.13126000 0.00048200 0.00212200 -0.00931300 +Si 10.48880000 10.54030000 0.45580000 -0.00037100 -0.00133700 -0.01352500 +Si 7.68120000 7.73254000 0.45414000 -0.00439100 -0.00393500 -0.01343700 +Si 6.27448000 0.70324000 4.44979000 0.01078700 0.00224700 0.01115300 +Si 7.67545000 2.10266000 5.78416000 0.00985600 0.00645100 -0.00254700 +Si 9.08576000 3.51431000 4.46349000 0.00543200 0.00072500 0.01078600 +Si 10.49391000 4.92081000 5.79585000 0.00351400 0.00266000 0.00061200 +Si 9.07792000 0.70617000 7.12880000 0.01067400 0.00534200 0.02549700 +Si 10.48485000 2.11528000 8.45140000 0.00736700 0.01194600 0.01888000 +Si 6.27269000 3.51057000 7.10708000 0.00647200 0.00479100 0.00937500 +Si 2.09244000 10.50350000 8.44286000 0.01089000 -0.00201200 0.02149100 +Si 7.67796000 4.90626000 8.42969000 0.00069300 0.01174200 0.00563600 +Si 7.66856000 7.72514000 5.79720000 0.00166000 0.01334500 0.00194000 +Si 9.07664000 9.13099000 4.46446000 0.00287800 0.00761700 0.01365700 +Si 10.48491000 10.53891000 5.79284000 0.00280200 0.00172100 -0.00355700 +Si 9.08169000 6.32336000 7.12139000 -0.00104500 0.00398800 0.00419300 +Si 10.47120000 7.74603000 8.44702000 -0.00370400 0.02405000 0.01246900 +Si 6.26929000 9.13208000 7.14129000 -0.00842700 0.00868800 0.02638600 +Si 7.69082000 10.52332000 8.47345000 0.01714700 -0.00667300 0.01141900 +Si 6.26926000 6.32615000 4.45593000 0.00269500 0.00782800 0.01026900 +Si 0.65971000 9.12922000 7.11542000 0.00965400 -0.00631100 0.00156500 +Si 4.83929000 7.75259000 8.48126000 -0.00846200 0.01919200 0.02783000 +Si 3.45988000 6.33166000 7.13405000 -0.00389100 0.00950200 0.03227200 +Si 9.08623000 9.13627000 27.22155000 0.00135000 0.00354200 -0.02407500 +Si 9.08069000 6.32659000 1.79436000 0.00342500 0.00376600 -0.02417700 +Si 10.48225000 7.72935000 3.12906000 -0.00079400 -0.00036100 -0.01215700 +Si 6.27295000 9.13412000 1.78931000 0.00723500 0.00292300 -0.02365700 +Si 7.67908000 10.53331000 3.12278000 -0.00213300 0.00421800 -0.01461900 +Si 0.65611000 0.71205000 4.45689000 0.00591000 0.00430000 0.00868400 +Si 2.06008000 2.10978000 5.79581000 0.00834800 0.01020700 0.00387500 +Si 3.46228000 3.51809000 4.46164000 0.00274500 0.00765900 0.01802600 +Si 4.86606000 4.92755000 5.79312000 0.00068100 0.00614500 0.00090900 +Si 3.47408000 0.70988000 7.12610000 0.00591600 -0.00143000 0.01075300 +Si 4.86383000 2.13563000 8.45451000 0.00171400 0.01998600 0.01201000 +Si 0.66845000 3.52169000 7.13647000 -0.00415400 -0.00379400 0.02266500 +Si 2.08694000 4.91019000 8.48103000 0.01310600 0.00488000 0.01159500 +Si 0.65656000 6.32192000 4.45117000 0.00578700 0.00191900 0.00693800 +Si 2.05588000 7.72114000 5.78650000 0.01086400 0.00525600 -0.00741200 +Si 3.46522000 9.13221000 4.46374000 0.00662600 0.00429700 0.00887600 +Si 4.87618000 10.53725000 5.79401000 -0.00253300 0.00368200 0.00311400 +Si 6.27812000 6.32793000 27.22281000 0.00211500 0.00334300 -0.02824300 +Si 0.66340000 0.71323000 27.22269000 0.00221000 0.00406300 -0.02754000 +160 +Lattice="11.232739026 -0.00362542 -0.000287707 -0.003625327 11.232741383 -0.000511842 -0.000719813 -0.001110221 28.103167897" Properties=species:S:1:pos:R:3:forces:R:3 magmom=3.8e-06 stress="0.0001572548224266287 -0.00040484924794129167 -3.7748647193341946e-05 -0.00040484924794129167 0.00016093731281089982 1.5079486048133952e-05 -3.7748647193341946e-05 1.5079486048133952e-05 0.00022784629064036835" free_energy=-790.40753014 energy=-790.40752833 pbc="T T T" +Ge 2.07381000 10.55756000 19.91991000 -0.00454700 0.00168800 0.03941100 +Ge 9.09797000 6.34295000 18.44045000 -0.00595700 0.00016200 -0.01622600 +Ge 10.49946000 7.74152000 19.91922000 -0.00185300 0.00159500 0.03949400 +Ge 6.29649000 9.15624000 18.41897000 0.00284500 -0.00518700 -0.02579100 +Ge 7.69525000 10.55703000 19.90525000 -0.00900800 -0.00568300 0.02286100 +Ge 0.66726000 0.73144000 21.38992000 0.00445100 -0.00329500 -0.02688900 +Ge 2.07081000 2.13036000 22.86869000 -0.00541700 -0.00028700 0.01458400 +Ge 10.50383000 10.53966000 16.95962000 -0.00058300 -0.00664300 0.02129600 +Ge 3.47341000 3.53409000 21.39151000 0.00027600 -0.00593800 -0.02826600 +Ge 3.47423000 0.71847000 24.33948000 0.00150000 0.00052800 -0.03414800 +Ge 4.87785000 2.12284000 25.81456000 -0.00124500 -0.00241600 -0.00004500 +Ge 0.66495000 3.52757000 24.34839000 0.00164300 0.00192500 -0.03339700 +Ge 2.06920000 4.93123000 25.82197000 -0.00374800 0.00015900 -0.00112600 +Ge 0.67278000 6.33830000 21.39296000 -0.00065900 0.00278000 -0.03017200 +Ge 2.07655000 7.74220000 22.86635000 -0.00334300 -0.00324600 0.01228000 +Ge 4.87956000 4.93828000 22.86397000 -0.00489400 0.00037500 0.01323900 +Ge 3.48101000 9.14511000 21.38783000 -0.00055600 0.00189000 -0.03246400 +Ge 9.12834000 9.12840000 15.45896000 -0.00371100 -0.00198300 -0.01742100 +Ge 6.32638000 6.30833000 15.47747000 -0.00543600 -0.00286600 -0.02502400 +Ge 3.47494000 9.15335000 15.50451000 -0.01332900 -0.00164000 -0.02019000 +Ge 4.88217000 10.56980000 16.95687000 -0.00881800 -0.00262200 0.03208700 +Ge 3.48437000 6.33849000 18.41939000 -0.00441500 -0.00854400 -0.01983700 +Ge 4.88783000 7.74861000 19.89593000 -0.00034900 -0.00764100 0.01829200 +Ge 0.66963000 9.15333000 18.45252000 -0.00226400 0.00146000 -0.00422000 +Ge 6.26028000 6.29637000 9.82669000 0.00360800 -0.00389700 0.00136400 +Ge 7.70865000 7.74307000 16.94578000 0.00990900 -0.01402900 0.01923100 +Ge 6.26359000 0.76724000 15.48137000 0.00494700 -0.00225200 -0.00634700 +Ge 9.05385000 3.56391000 15.46883000 -0.00656400 -0.01207100 -0.02396200 +Ge 10.48686000 4.94524000 16.94517000 -0.01202000 0.00982000 0.03066600 +Ge 9.09581000 0.72804000 18.41935000 -0.00254600 -0.00956100 -0.02035000 +Ge 10.50337000 2.13180000 19.89718000 -0.00283200 -0.00608700 0.02039700 +Ge 6.28595000 3.53597000 18.45335000 -0.00097300 -0.00037800 -0.01196000 +Ge 7.69316000 4.94253000 19.91619000 -0.01000000 -0.00032200 0.04331000 +Ge 7.68096000 2.14827000 16.96067000 -0.01602300 0.00833300 0.03505300 +Ge 2.06535000 7.75614000 16.96923000 -0.00540700 0.00483800 0.04191300 +Ge 4.88165000 10.54780000 22.86696000 -0.00047200 -0.00281200 0.01322100 +Ge 4.87511000 7.73770000 25.82284000 -0.00149000 -0.00040300 -0.00238500 +Ge 2.07395000 10.55371000 14.01004000 -0.00423600 -0.01006200 0.05492300 +Ge 0.64696000 3.54558000 12.61395000 -0.01645700 0.01838300 0.01953400 +Ge 10.46547000 10.51461000 11.25176000 0.01512000 -0.00972100 0.00068600 +Ge 6.27440000 0.72285000 9.86326000 -0.00891500 -0.00071900 -0.00474100 +Ge 7.73188000 7.71927000 11.22915000 -0.00492700 0.00587600 0.02322000 +Ge 3.48074000 6.33322000 12.57718000 -0.01164600 0.00279800 0.02493800 +Ge 7.68325000 10.54618000 25.82110000 -0.00326800 0.00007700 -0.00140000 +Ge 2.06897000 4.94752000 14.06227000 -0.00264500 -0.00381600 0.01978800 +Ge 6.26620000 9.17529000 12.60502000 -0.00326100 -0.00417600 0.01900600 +Ge 7.69830000 10.58630000 14.04464000 0.00149500 0.00691800 0.00965600 +Ge 0.68281000 0.69608000 9.80898000 -0.00297300 -0.00117200 0.00125800 +Ge 10.45821000 2.10826000 14.03837000 -0.00265500 0.00392900 0.01549700 +Ge 4.88842000 7.73186000 14.05721000 0.01050500 -0.00176400 0.02311600 +Ge 2.13238000 2.12693000 11.22201000 0.01220600 0.00019800 0.02506100 +Ge 0.65728000 6.35032000 9.85499000 -0.00234800 0.01012300 -0.00382000 +Ge 3.47405000 6.33524000 24.34539000 -0.00086500 0.00011000 -0.03272000 +Ge 6.27956000 9.14260000 24.34721000 0.00311400 0.00085400 -0.03238100 +Ge 9.08925000 6.33357000 24.33996000 0.00222500 0.00070900 -0.03675300 +Ge 0.66599000 9.14627000 24.33809000 0.00036300 -0.00070500 -0.03298000 +Ge 2.06731000 10.54712000 25.81724000 -0.00260300 -0.00089300 -0.00090900 +Ge 6.28867000 0.71983000 21.39140000 -0.00325400 -0.00096300 -0.02901500 +Ge 7.69336000 2.12510000 22.86407000 -0.00420200 -0.00376300 0.01258300 +Ge 9.09791000 3.53022000 21.38723000 0.00059800 -0.00231400 -0.03008400 +Ge 10.50017000 4.92974000 22.86778000 0.00018100 -0.00175700 0.01149100 +Ge 10.49298000 7.73811000 25.81455000 -0.00239500 -0.00363800 -0.00030100 +Ge 9.09075000 0.71820000 24.34449000 0.00069000 -0.00168600 -0.03299300 +Ge 6.28247000 3.52760000 24.33706000 0.00106200 -0.00065200 -0.03445900 +Ge 7.68422000 4.92851000 25.81660000 -0.00091100 0.00043400 -0.00257700 +Ge 6.28406000 6.34568000 21.38963000 0.00082500 -0.00129000 -0.02801700 +Ge 7.68674000 7.74556000 22.86814000 -0.00640800 0.00089400 0.01334100 +Ge 9.09197000 9.14893000 21.39170000 0.00096500 -0.00163500 -0.02795600 +Ge 10.49520000 10.55303000 22.86577000 -0.00501300 -0.00107300 0.01248400 +Ge 10.49243000 2.11937000 25.82288000 -0.00068500 0.00001200 -0.00370800 +Ge 0.64448000 6.38123000 15.48789000 -0.00074300 -0.01217300 -0.00387800 +Ge 9.07697000 3.52518000 9.87026000 -0.01519000 0.00825600 -0.02182800 +Ge 0.67231000 3.54474000 18.41771000 0.00254900 -0.01023900 -0.02175900 +Ge 4.88146000 2.12810000 19.91913000 -0.00454300 0.00132700 0.03727600 +Ge 3.47840000 0.72651000 18.44312000 -0.00376900 -0.00241300 -0.01419200 +Ge 4.89782000 4.92349000 16.94953000 0.00628000 -0.01555900 0.02532800 +Ge 3.51157000 3.50333000 15.46594000 -0.00491700 -0.00266300 -0.01375500 +Ge 2.08588000 2.13047000 16.95375000 0.00114600 -0.00090500 0.02355700 +Ge 0.66881000 0.72561000 15.49562000 0.00415900 -0.02366600 -0.01531100 +Ge 2.07756000 4.94152000 19.90318000 -0.00366400 -0.00503800 0.02402800 +Si 9.11152000 6.32100000 12.67483000 0.02562100 -0.03041700 -0.03274100 +Si 3.51463000 3.54236000 9.82239000 0.01657800 0.00332400 -0.00873900 +Si 7.66653000 2.13085000 11.28879000 0.01459700 -0.00076100 0.06408000 +Si 2.06649000 7.78630000 11.22458000 -0.01359400 0.02287900 0.03983100 +Si 0.66433000 9.10350000 12.63749000 -0.00853300 -0.02988800 -0.01852400 +Si 4.82348000 10.55277000 11.22258000 -0.01642200 0.02090500 0.05853700 +Si 10.50363000 7.73094000 14.01390000 0.01179100 -0.01060200 0.01572800 +Si 7.68352000 4.93563000 14.00261000 0.00699500 0.00033300 0.03954800 +Si 7.68052000 2.11796000 0.45272000 -0.00024700 0.00019500 0.01505300 +Si 2.06104000 10.53955000 3.12930000 0.00224900 0.00144200 0.00392000 +Si 6.27703000 0.71588000 27.22272000 0.00528700 -0.00076400 -0.02920100 +Si 6.28438000 3.53318000 12.64870000 0.00498300 -0.03748000 -0.03584900 +Si 9.08368000 3.52205000 27.22465000 0.00420900 -0.00050100 -0.03285000 +Si 10.48823000 4.92715000 0.45044000 -0.00057100 -0.00390200 0.01520700 +Si 9.08416000 0.70974000 1.79060000 0.00641400 0.00077300 -0.04115400 +Si 10.48808000 2.11402000 3.12299000 -0.00014600 0.00496200 0.00424700 +Si 9.06610000 0.73725000 12.61348000 -0.04535100 0.02447700 0.02690700 +Si 10.46381000 4.96561000 11.25951000 -0.00626800 0.00782900 0.07690400 +Si 9.09222000 9.13014000 9.80358000 -0.00145700 -0.00687000 -0.02764900 +Si 3.52847000 0.72625000 12.63852000 0.02257300 -0.01084700 -0.03892300 +Si 2.06649000 2.11804000 0.45049000 -0.00381200 -0.00153600 0.01227100 +Si 3.47169000 3.52184000 27.22379000 -0.00052100 0.00226500 -0.03013500 +Si 4.87457000 4.92587000 0.45334000 0.00035400 0.00175200 0.01283600 +Si 3.46614000 0.71195000 1.79364000 0.00608700 0.00547000 -0.03978600 +Si 4.86934000 2.11516000 3.12771000 0.00301900 0.00308100 0.00634700 +Si 0.65795000 3.52080000 1.78748000 0.00677500 0.00000400 -0.04242600 +Si 2.06186000 4.92024000 3.12195000 -0.00139300 0.00252600 0.00013500 +Si 0.65918000 6.33436000 27.22251000 0.00418100 -0.00141600 -0.02916600 +Si 2.06183000 7.73650000 0.45309000 -0.00071500 -0.00130700 0.01482500 +Si 3.46613000 9.14016000 27.22512000 0.00393100 -0.00022600 -0.03018200 +Si 4.87079000 10.54500000 0.45145000 -0.00109500 -0.00163500 0.01477900 +Si 3.46513000 6.32828000 1.79101000 0.00532500 0.00042400 -0.04017800 +Si 4.86811000 7.73284000 3.12406000 0.00127900 0.00372200 0.00092400 +Si 0.65573000 9.13756000 1.79568000 0.00373100 0.00205100 -0.04030800 +Si 4.89690000 2.13178000 14.00667000 0.00486800 -0.00618000 0.01992300 +Si 4.89168000 4.87113000 11.23113000 -0.00402900 -0.01966300 0.00570500 +Si 6.27545000 3.51918000 1.79557000 0.00456500 0.00125100 -0.03952400 +Si 3.45840000 9.15328000 9.85416000 -0.02770400 0.00174100 -0.00480500 +Si 7.68050000 4.92103000 3.13038000 0.00069100 0.00293300 0.00725000 +Si 10.48902000 10.54022000 0.45217000 -0.00042400 0.00221100 0.01181700 +Si 7.68117000 7.73243000 0.45053000 -0.00502000 -0.00200100 0.01205300 +Si 6.27556000 0.70298000 4.45138000 0.01238100 -0.00001200 -0.00706400 +Si 7.67724000 2.10182000 5.78531000 0.00728600 0.01371100 0.01218000 +Si 9.08685000 3.51433000 4.46464000 0.00591900 -0.00286700 -0.00486200 +Si 10.49548000 4.92034000 5.79696000 -0.00302500 0.00405400 0.01463600 +Si 9.08026000 0.70578000 7.13262000 0.00707400 0.00653700 0.00242900 +Si 10.48539000 2.11583000 8.45537000 0.01378300 0.00613500 0.02251200 +Si 6.27316000 3.51122000 7.10904000 0.01035100 0.00139700 -0.00752100 +Si 2.09182000 10.50450000 8.44433000 0.00817500 0.00001400 0.04339400 +Si 7.67810000 4.90747000 8.43133000 -0.00337500 0.01192100 0.01494600 +Si 7.66772000 7.72688000 5.79854000 0.00621500 0.01088600 0.01662000 +Si 9.07674000 9.13173000 4.46577000 0.00285500 0.00766500 -0.00292300 +Si 10.48564000 10.53961000 5.79360000 -0.00075700 0.00004200 0.01342700 +Si 9.08207000 6.32435000 7.12319000 0.00038600 -0.00035900 -0.01183900 +Si 10.47267000 7.74593000 8.44797000 -0.02007900 0.03764100 0.03019500 +Si 6.26817000 9.13322000 7.14574000 -0.00697600 0.00950300 0.00151900 +Si 7.68968000 10.52536000 8.47547000 0.03307100 -0.02440100 0.02458700 +Si 6.26962000 6.32695000 4.45762000 0.00175600 0.00761900 -0.00894000 +Si 0.65960000 9.13044000 7.11727000 0.01070400 -0.00808600 -0.01691800 +Si 4.83785000 7.75481000 8.48551000 -0.00702200 0.01638700 0.03613200 +Si 3.45997000 6.33322000 7.13893000 -0.00790700 0.00969800 0.00501400 +Si 9.08565000 9.13672000 27.22310000 0.00092600 0.00213100 -0.03017000 +Si 9.08115000 6.32644000 1.79330000 0.00297400 0.00284500 -0.04136300 +Si 10.48249000 7.72936000 3.12796000 -0.00010700 0.00038900 0.00490200 +Si 6.27289000 9.13465000 1.78854000 0.00810700 0.00154700 -0.04215200 +Si 7.67913000 10.53398000 3.12176000 -0.00440200 0.00680900 0.00045700 +Si 0.65666000 0.71262000 4.45844000 0.00559300 0.00371100 -0.00982400 +Si 2.06045000 2.11004000 5.79724000 0.00841200 0.01551200 0.01983800 +Si 3.46263000 3.51891000 4.46337000 0.00172700 0.00669300 0.00164000 +Si 4.86558000 4.92960000 5.79461000 0.00400100 -0.00271600 0.01622700 +Si 3.47470000 0.71026000 7.12949000 0.00737200 -0.00543000 -0.01278400 +Si 4.86559000 2.13481000 8.45622000 -0.01185800 0.03954500 0.02467700 +Si 0.66836000 3.52217000 7.14049000 -0.00591600 -0.00397000 -0.00117400 +Si 2.08547000 4.91214000 8.48357000 0.02965600 -0.00906400 0.02317600 +Si 0.65603000 6.32286000 4.45236000 0.00932100 0.00094300 -0.01042900 +Si 2.05652000 7.72148000 5.78705000 0.00772400 0.01111600 0.00806000 +Si 3.46523000 9.13373000 4.46469000 0.00593500 0.00063700 -0.00551500 +Si 4.87578000 10.53853000 5.79562000 -0.00475800 0.00366300 0.01493500 +Si 6.27758000 6.32830000 27.22377000 0.00182500 0.00224900 -0.03260000 +Si 0.66286000 0.71363000 27.22375000 0.00214600 0.00316000 -0.03183000 +160 +Lattice="11.232636897 -0.00249391 -0.000225348 -0.002493815 11.232651567 -0.00051988 -0.000563926 -0.001130374 28.102519467" Properties=species:S:1:pos:R:3:forces:R:3 magmom=2.7e-06 stress="0.00014869771341504274 -0.0002812923332853067 -2.9023017435357154e-05 -0.0002812923332853067 0.00015281710943812571 1.2195908831975886e-05 -2.9023017435357154e-05 1.2195908831975886e-05 0.00020794835954705254" free_energy=-790.40993254 energy=-790.40993105 pbc="T T T" +Ge 2.07498000 10.55779000 19.92025000 -0.00487100 0.00170300 0.03218000 +Ge 9.09824000 6.34385000 18.44061000 -0.00523100 -0.00040500 -0.00888500 +Ge 10.50011000 7.74247000 19.91959000 -0.00239800 0.00144900 0.03204800 +Ge 6.29768000 9.15621000 18.41789000 0.00237800 -0.00533900 -0.02019100 +Ge 7.69587000 10.55736000 19.90479000 -0.00791600 -0.00545200 0.01850000 +Ge 0.66725000 0.73157000 21.38932000 0.00379400 -0.00351300 -0.02185800 +Ge 2.07098000 2.13041000 22.86820000 -0.00481900 0.00027100 0.00839400 +Ge 10.50457000 10.53994000 16.95959000 0.00050900 -0.00608000 0.01761400 +Ge 3.47363000 3.53434000 21.39101000 -0.00041100 -0.00565000 -0.02367000 +Ge 3.47445000 0.71882000 24.33835000 0.00073900 -0.00010900 -0.03206900 +Ge 4.87813000 2.12324000 25.81313000 -0.00043400 -0.00201200 -0.00221700 +Ge 0.66543000 3.52776000 24.34696000 0.00113000 0.00110600 -0.02980600 +Ge 2.06975000 4.93136000 25.82028000 -0.00304400 0.00075600 -0.00265200 +Ge 0.67364000 6.33827000 21.39223000 -0.00116800 0.00152100 -0.02559100 +Ge 2.07729000 7.74231000 22.86575000 -0.00234300 -0.00266000 0.00580500 +Ge 4.87999000 4.93866000 22.86350000 -0.00457800 0.00050000 0.00648900 +Ge 3.48217000 9.14513000 21.38707000 -0.00078700 0.00130100 -0.02807900 +Ge 9.12990000 9.12843000 15.45819000 -0.00653800 0.00145200 -0.01436800 +Ge 6.32717000 6.30824000 15.47727000 -0.00676500 -0.00023400 -0.01990100 +Ge 3.47539000 9.15337000 15.50476000 -0.01016200 -0.00379900 -0.01537900 +Ge 4.88287000 10.57002000 16.95730000 -0.00874500 -0.00318500 0.02524100 +Ge 3.48500000 6.33806000 18.41874000 -0.00405800 -0.00802300 -0.01483500 +Ge 4.88850000 7.74872000 19.89506000 0.00054000 -0.00750800 0.01456700 +Ge 0.67034000 9.15357000 18.45288000 -0.00244100 0.00138100 0.00129700 +Ge 6.26031000 6.29694000 9.82732000 0.00507400 -0.00274300 0.00195100 +Ge 7.71025000 7.74339000 16.94516000 0.00514700 -0.01447300 0.01585900 +Ge 6.26302000 0.76831000 15.48213000 0.00807200 -0.00649500 -0.00521400 +Ge 9.05352000 3.56479000 15.46870000 -0.00289200 -0.01427200 -0.01692400 +Ge 10.48646000 4.94619000 16.94569000 -0.01112700 0.00752400 0.02476200 +Ge 9.09564000 0.72848000 18.41883000 -0.00325400 -0.00876900 -0.01620700 +Ge 10.50353000 2.13251000 19.89652000 -0.00258200 -0.00663600 0.01658200 +Ge 6.28611000 3.53670000 18.45361000 -0.00107000 -0.00102700 -0.00517600 +Ge 7.69351000 4.94319000 19.91689000 -0.00976600 -0.00006200 0.03453400 +Ge 7.68078000 2.14931000 16.96129000 -0.01434400 0.00724400 0.02960800 +Ge 2.06585000 7.75646000 16.97034000 -0.00495500 0.00369600 0.03413500 +Ge 4.88269000 10.54808000 22.86640000 0.00003500 -0.00263700 0.00700000 +Ge 4.87590000 7.73811000 25.82099000 -0.00062800 0.00017600 -0.00359000 +Ge 2.07504000 10.55318000 14.01032000 -0.00432300 -0.00947800 0.04490600 +Ge 0.64735000 3.54582000 12.61488000 -0.01500800 0.01642700 0.02065500 +Ge 10.46641000 10.51592000 11.25160000 0.00894900 -0.00930100 0.00362700 +Ge 6.27428000 0.72329000 9.86328000 -0.00598000 0.00149800 0.00092900 +Ge 7.73220000 7.71951000 11.22968000 -0.00146800 0.00777200 0.02066200 +Ge 3.48143000 6.33335000 12.57773000 -0.01146900 0.00366300 0.02461100 +Ge 7.68437000 10.54682000 25.81946000 -0.00257500 0.00071200 -0.00292800 +Ge 2.06993000 4.94792000 14.06290000 -0.00603900 -0.00589600 0.02019200 +Ge 6.26691000 9.17560000 12.60552000 -0.00309300 -0.00109000 0.02160400 +Ge 7.69893000 10.58704000 14.04538000 0.00069700 0.00490400 0.00918400 +Ge 0.68334000 0.69637000 9.80970000 -0.00240700 0.00028300 0.00118400 +Ge 10.45843000 2.10903000 14.03926000 -0.00249100 0.00241800 0.01211300 +Ge 4.88909000 7.73199000 14.05767000 0.01055000 -0.00080200 0.02238800 +Ge 2.13302000 2.12753000 11.22264000 0.00921500 0.00149700 0.02208900 +Ge 0.65786000 6.35068000 9.85505000 -0.00369900 0.00942500 0.00235800 +Ge 3.47467000 6.33556000 24.34406000 -0.00126900 -0.00054400 -0.02936200 +Ge 6.28064000 9.14320000 24.34591000 0.00209200 0.00028600 -0.02895000 +Ge 9.09004000 6.33447000 24.33863000 0.00109100 0.00005700 -0.03432400 +Ge 0.66695000 9.14618000 24.33702000 -0.00026400 -0.00119100 -0.03115600 +Ge 2.06848000 10.54715000 25.81556000 -0.00190300 -0.00023500 -0.00242300 +Ge 6.28871000 0.72027000 21.39082000 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0.00169500 0.00463800 -0.00057800 +Si 0.65682000 9.13771000 1.79455000 0.00283000 0.00119500 -0.03544800 +Si 4.89734000 2.13196000 14.00648000 0.00368000 -0.00831000 0.01576700 +Si 4.89233000 4.87122000 11.23172000 -0.00517400 -0.01819800 0.00475300 +Si 6.27597000 3.51989000 1.79449000 0.00376100 0.00122600 -0.03445400 +Si 3.45835000 9.15371000 9.85558000 -0.02249100 0.00483800 0.00064600 +Si 7.68102000 4.92196000 3.12994000 0.00149100 0.00303200 0.00640800 +Si 10.49008000 10.54116000 0.45087000 0.00053800 0.00328000 0.01032700 +Si 7.68179000 7.73303000 0.44921000 -0.00351900 -0.00091100 0.01047900 +Si 6.27604000 0.70374000 4.45165000 0.01088600 0.00041500 -0.00892800 +Si 7.67807000 2.10268000 5.78561000 0.00644400 0.01333100 0.01307500 +Si 9.08748000 3.51542000 4.46478000 0.00565900 -0.00221100 -0.00728600 +Si 10.49631000 4.92145000 5.79731000 -0.00374800 0.00412000 0.01396900 +Si 9.08106000 0.70699000 7.13381000 0.00559900 0.00704300 -0.00155000 +Si 10.48568000 2.11756000 8.45687000 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9.08459000 0.71234000 7.13911000 -0.00119400 0.00887700 -0.01911600 +Si 10.48696000 2.12520000 8.46349000 0.01438100 -0.01270500 -0.00291100 +Si 6.27659000 3.51658000 7.11003000 0.01202400 0.00253400 -0.00758400 +Si 2.09959000 10.50488000 8.44765000 -0.01386900 0.01051600 0.01831700 +Si 7.68031000 4.91574000 8.43309000 -0.01251700 0.00984000 -0.00886900 +Si 7.67061000 7.73542000 5.80087000 0.00452100 -0.00088100 0.01462600 +Si 9.08210000 9.13838000 4.46693000 -0.00120000 0.00806700 -0.02101900 +Si 10.49291000 10.54614000 5.79441000 0.00144700 0.00293100 0.01957300 +Si 9.08579000 6.33172000 7.12356000 0.00758400 0.00520400 -0.00071500 +Si 10.47789000 7.75481000 8.44960000 -0.02908300 0.01911400 0.00331800 +Si 6.27091000 9.13864000 7.15312000 0.00427900 0.00762000 -0.02050900 +Si 7.69675000 10.53048000 8.47880000 0.02805400 -0.02980600 0.00733500 +Si 6.27409000 6.33239000 4.45899000 -0.00049500 0.00678400 -0.01963700 +Si 0.66801000 9.12993000 7.11656000 0.00638300 0.00914000 -0.00528100 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+Si 2.08869000 4.91570000 8.48770000 0.03001500 -0.03012200 0.01158200 +Si 0.66088000 6.32348000 4.45202000 0.00992700 0.00254400 -0.01808000 +Si 2.06474000 7.72227000 5.78634000 -0.00110200 0.00668700 0.00977600 +Si 3.47241000 9.13705000 4.46433000 0.00273300 -0.00144500 -0.01672900 +Si 4.88185000 10.54220000 5.79811000 0.00546000 0.00309200 0.00227300 +Si 6.28169000 6.33158000 27.21096000 -0.00352700 -0.00233600 0.00766800 +Si 0.66422000 0.71434000 27.21099000 -0.00280000 -0.00096300 0.00820100 +160 +Lattice="11.231372012 0.00075759 -4.88e-07 0.000757695 11.231406106 -0.000554683 -1.714e-06 -0.001217669 28.097040376" Properties=species:S:1:pos:R:3:forces:R:3 magmom=6e-07 stress="4.575026189272428e-06 0.00022671657748858347 7.3649807685422446e-06 0.00022671657748858347 8.86918446788011e-06 2.746264015388634e-07 7.3649807685422446e-06 2.746264015388634e-07 4.649924298783027e-06" free_energy=-790.41686082 energy=-790.41686053 pbc="T T T" +Ge 2.07811000 10.55786000 19.92060000 -0.00488100 0.00097400 0.00123800 +Ge 9.09728000 6.34587000 18.44080000 -0.00210700 -0.00334800 0.01609700 +Ge 10.50063000 7.74449000 19.91990000 -0.00491200 -0.00027300 -0.00021100 +Ge 6.30121000 9.15368000 18.41092000 -0.00200100 -0.00513500 0.00266600 +Ge 7.69583000 10.55640000 19.90082000 -0.00222500 -0.00409000 -0.00134100 +Ge 0.66681000 0.73193000 21.38462000 -0.00067400 -0.00273700 -0.00167200 +Ge 2.07091000 2.13016000 22.86332000 -0.00167800 0.00186400 -0.01629800 +Ge 10.50528000 10.53800000 16.95812000 0.00315600 -0.00290000 0.00413700 +Ge 3.47340000 3.53444000 21.38664000 -0.00320800 -0.00284100 -0.00565300 +Ge 3.47488000 0.71969000 24.32985000 -0.00184000 -0.00236100 -0.02149600 +Ge 4.87861000 2.12402000 25.80327000 0.00213900 -0.00063000 -0.00776900 +Ge 0.66678000 3.52828000 24.33721000 -0.00080100 -0.00151800 -0.01334800 +Ge 2.07104000 4.93134000 25.80913000 -0.00011100 0.00204200 -0.00430200 +Ge 0.67630000 6.33742000 21.38662000 -0.00226200 -0.00396300 -0.00785600 +Ge 2.07900000 7.74188000 22.86020000 0.00216400 -0.00029700 -0.02066700 +Ge 4.88047000 4.93920000 22.85855000 -0.00365300 0.00001300 -0.02013000 +Ge 3.48560000 9.14372000 21.38123000 -0.00034900 -0.00223200 -0.01100800 +Ge 9.13465000 9.12628000 15.45286000 -0.01545600 0.00957500 0.00040100 +Ge 6.32887000 6.30613000 15.47516000 -0.00792800 0.00425600 0.00177900 +Ge 3.47529000 9.15159000 15.50508000 0.00308300 -0.01117800 0.00498400 +Ge 4.88326000 10.56911000 16.95816000 -0.00659000 -0.00473900 -0.00156700 +Ge 3.48632000 6.33438000 18.41412000 -0.00172900 -0.00479500 0.00504300 +Ge 4.88981000 7.74740000 19.88889000 0.00333700 -0.00550800 -0.00111400 +Ge 0.67153000 9.15409000 18.45427000 -0.00258800 -0.00059800 0.01646800 +Ge 6.25881000 6.29808000 9.83004000 0.00899400 0.00346600 0.00500800 +Ge 7.71568000 7.74215000 16.94059000 -0.01386000 -0.01221600 0.00412300 +Ge 6.25997000 0.77160000 15.48496000 0.01611800 -0.02164200 -0.00047100 +Ge 9.05057000 3.56628000 15.46724000 0.01074300 -0.01908300 0.01154800 +Ge 10.48207000 4.94827000 16.94705000 -0.00300500 -0.00326600 0.00144000 +Ge 9.09358000 0.72840000 18.41478000 -0.00561700 -0.00463000 0.00019900 +Ge 10.50292000 2.13331000 19.89142000 -0.00194700 -0.00871800 0.00004700 +Ge 6.28546000 3.53866000 18.45441000 -0.00157500 -0.00328500 0.01723000 +Ge 7.69321000 4.94455000 19.91892000 -0.00614300 0.00074600 -0.00309200 +Ge 7.67841000 2.15291000 16.96342000 -0.00543400 -0.00116000 0.00661700 +Ge 2.06621000 7.75710000 16.97494000 -0.00323800 -0.00233400 0.00119000 +Ge 4.88516000 10.54758000 22.86107000 0.00097900 -0.00235400 -0.01859000 +Ge 4.87775000 7.73865000 25.80903000 0.00180600 0.00135800 -0.00388000 +Ge 2.07785000 10.54895000 14.01076000 -0.00491600 -0.00380900 0.00226200 +Ge 0.64813000 3.54697000 12.61970000 -0.00448500 0.00052000 0.01665500 +Ge 10.46747000 10.51932000 11.25030000 -0.01481600 -0.00545300 0.02249800 +Ge 6.27314000 0.72438000 9.86342000 0.00590900 0.00732200 0.01877700 +Ge 7.73186000 7.71893000 11.23191000 0.01257100 0.01495400 0.01406500 +Ge 3.48286000 6.33300000 12.58037000 -0.00825900 0.00375700 0.01624500 +Ge 7.68700000 10.54771000 25.80853000 0.00023100 0.00214400 -0.00463000 +Ge 2.07289000 4.94874000 14.06587000 -0.01715000 -0.01098800 0.02078900 +Ge 6.26786000 9.17554000 12.60821000 -0.00021700 0.00832100 0.02249400 +Ge 7.69894000 10.58827000 14.04840000 0.00039600 -0.00176800 0.00837200 +Ge 0.68586000 0.69791000 9.81279000 -0.00343900 0.00485600 0.00418000 +Ge 10.45824000 2.11029000 14.04275000 -0.00023500 -0.00484000 0.00195700 +Ge 4.89066000 7.73110000 14.05959000 0.00623900 0.00299800 0.01856700 +Ge 2.13553000 2.13027000 11.22538000 -0.00570600 0.00631600 0.01335700 +Ge 0.65893000 6.35224000 9.85560000 -0.00698500 0.00189400 0.02062100 +Ge 3.47583000 6.33589000 24.33481000 -0.00183500 -0.00210700 -0.01435000 +Ge 6.28339000 9.14418000 24.33681000 -0.00198100 -0.00119700 -0.01337100 +Ge 9.09171000 6.33651000 24.32902000 -0.00286600 -0.00193800 -0.02202000 +Ge 0.66941000 9.14481000 24.32887000 -0.00195800 -0.00200500 -0.02218900 +Ge 2.07177000 10.54617000 25.80446000 0.00066200 0.00114000 -0.00524500 +Ge 6.28802000 0.72097000 21.38592000 -0.00314000 -0.00296500 -0.00951500 +Ge 7.69288000 2.12700000 22.85828000 -0.00019000 -0.00390400 -0.02072600 +Ge 9.09992000 3.53063000 21.38146000 -0.00283700 -0.00160500 -0.00900800 +Ge 10.50132000 4.93296000 22.86059000 0.00182400 -0.00137000 -0.01818700 +Ge 10.49476000 7.74022000 25.80338000 0.00238500 -0.00070400 -0.00862800 +Ge 9.09026000 0.72108000 24.33390000 -0.00182600 -0.00189200 -0.01474200 +Ge 6.28336000 3.52928000 24.32763000 -0.00194800 -0.00104800 -0.02255000 +Ge 7.68646000 4.93082000 25.80333000 0.00090100 0.00181100 -0.00702200 +Ge 6.28382000 6.34852000 21.38440000 -0.00224000 -0.00225100 -0.00121900 +Ge 7.68836000 7.74744000 22.86197000 -0.00205700 0.00212000 -0.01675100 +Ge 9.09344000 9.15198000 21.38632000 -0.00483900 -0.00249100 -0.00516100 +Ge 10.49801000 10.55497000 22.86005000 -0.00262700 0.00148100 -0.01855100 +Ge 10.49254000 2.12330000 25.80868000 0.00222100 0.00021900 -0.00444600 +Ge 0.64729000 6.37823000 15.49379000 0.00426100 -0.00448100 -0.00397300 +Ge 9.07438000 3.53330000 9.87123000 0.00437600 -0.00128600 0.01101600 +Ge 0.67301000 3.54275000 18.41138000 -0.00194700 -0.00581000 0.00536500 +Ge 4.88007000 2.12851000 19.91893000 -0.00001600 0.00210300 -0.00165000 +Ge 3.47684000 0.72764000 18.44075000 -0.00212800 -0.00248400 0.01803000 +Ge 4.89962000 4.91931000 16.94680000 0.00621400 0.00100400 0.00752400 +Ge 3.51435000 3.49970000 15.46209000 -0.00938700 0.00666100 0.00414400 +Ge 2.08706000 2.12949000 16.95094000 -0.00315300 -0.00977800 0.00214100 +Ge 0.67137000 0.71878000 15.49549000 -0.01445800 0.00850700 0.00166000 +Ge 2.07808000 4.93935000 19.89905000 -0.00165300 -0.00558600 -0.00007000 +Si 9.11434000 6.31798000 12.67205000 0.00006900 0.00974600 0.02248700 +Si 3.51862000 3.54492000 9.82396000 -0.00591400 -0.00149000 0.00460300 +Si 7.66913000 2.13096000 11.28898000 0.00204600 0.00273200 0.02719200 +Si 2.06451000 7.78586000 11.23163000 0.00973400 0.00892600 0.00588900 +Si 0.66209000 9.10186000 12.63639000 0.00949700 -0.01522100 0.01898000 +Si 4.82645000 10.55691000 11.22780000 -0.00377400 -0.02932700 0.00901900 +Si 10.50897000 7.72679000 14.01311000 -0.00925900 -0.00753600 0.00069700 +Si 7.68349000 4.93482000 14.00142000 0.00475600 -0.00399000 -0.00176300 +Si 7.68130000 2.12085000 0.44523000 0.00355800 0.00189100 0.00502600 +Si 2.06582000 10.54041000 3.12522000 0.00730000 0.00207500 -0.00341800 +Si 6.27808000 0.71795000 27.20822000 -0.00023200 -0.00176500 0.00651200 +Si 6.28740000 3.52855000 12.64448000 -0.00323400 -0.00094200 0.00910600 +Si 9.08527000 3.52486000 27.20857000 -0.00045000 -0.00158600 0.00548400 +Si 10.48902000 4.92931000 0.44321000 0.00415100 0.00323700 0.00437100 +Si 9.08556000 0.71400000 1.78285000 -0.00071400 0.00146200 -0.00658700 +Si 10.48897000 2.11865000 3.12010000 0.00460200 0.00382000 -0.00815600 +Si 9.06152000 0.74129000 12.61837000 0.00382900 0.00328800 0.01384200 +Si 10.46641000 4.96915000 11.26343000 0.00103600 -0.01295100 0.01785700 +Si 9.09301000 9.13112000 9.80494000 0.00297200 0.00128200 0.00297800 +Si 3.52864000 0.72665000 12.63695000 -0.00076300 -0.00044200 0.02550800 +Si 2.06704000 2.11809000 0.44241000 0.00250700 0.00193400 0.00300200 +Si 3.47300000 3.52316000 27.20875000 -0.00140900 -0.00093400 0.00424600 +Si 4.87655000 4.92715000 0.44516000 0.00388700 0.00388900 0.00444900 +Si 3.46757000 0.71461000 1.78635000 0.00313600 0.00199800 -0.00534100 +Si 4.87107000 2.11816000 3.12541000 0.00395300 0.00491100 0.00228600 +Si 0.66065000 3.52036000 1.77989000 0.00103900 0.00036100 -0.00981900 +Si 2.06436000 4.92072000 3.11756000 0.00498400 0.00292400 -0.00600600 +Si 0.66264000 6.33317000 27.20802000 -0.00103400 -0.00213800 0.00602600 +Si 2.06490000 7.73620000 0.44560000 0.00377200 0.00089700 0.00486700 +Si 3.47032000 9.14024000 27.20962000 0.00010400 -0.00203700 0.00722800 +Si 4.87442000 10.54527000 0.44400000 0.00489200 0.00320000 0.00486400 +Si 3.46874000 6.32929000 1.78329000 0.00110500 0.00045900 -0.00683400 +Si 4.87213000 7.73462000 3.11990000 0.00244000 0.00653400 -0.00844400 +Si 0.66026000 9.13765000 1.78802000 -0.00008000 -0.00095200 -0.00593200 +Si 4.89866000 2.13101000 14.00432000 0.00090400 -0.01279500 0.00737400 +Si 4.89387000 4.86982000 11.23398000 -0.00810700 -0.00336400 0.00620400 +Si 6.27745000 3.52194000 1.78821000 0.00130900 0.00198500 -0.00403500 +Si 3.45552000 9.15511000 9.86311000 0.00293100 0.01245200 0.01440900 +Si 7.68224000 4.92477000 3.12741000 0.00346200 0.00308700 0.00029700 +Si 10.49256000 10.54310000 0.44397000 0.00289900 0.00513100 0.00315400 +Si 7.68279000 7.73394000 0.44224000 0.00278900 0.00234700 0.00279100 +Si 6.27804000 0.70625000 4.45219000 0.00373300 0.00440400 -0.01325600 +Si 7.68149000 2.10557000 5.78722000 0.00109500 0.00775400 0.00808400 +Si 9.08946000 3.51873000 4.46459000 0.00355000 0.00188500 -0.01508700 +Si 10.49854000 4.92456000 5.79898000 -0.00370000 0.00650000 0.00347000 +Si 9.08442000 0.71141000 7.13895000 -0.00169600 0.00496900 -0.01457600 +Si 10.48639000 2.12361000 8.46399000 0.00987000 -0.00755800 -0.00527600 +Si 6.27619000 3.51575000 7.10938000 0.00845600 0.00300500 -0.00505600 +Si 2.09763000 10.50404000 8.44813000 -0.01002200 0.01180500 0.01358200 +Si 7.67850000 4.91517000 8.43241000 -0.00582100 0.00715600 -0.00423300 +Si 7.66878000 7.73436000 5.80121000 0.00407600 -0.00192600 0.00582000 +Si 9.08007000 9.13686000 4.46605000 -0.00029200 0.00636500 -0.01622400 +Si 10.49082000 10.54400000 5.79464000 0.00259600 0.00542500 0.00972400 +Si 9.08443000 6.33041000 7.12299000 0.00472900 0.00524700 0.00017300 +Si 10.47516000 7.75375000 8.44926000 -0.01560600 0.00924200 0.00249600 +Si 6.26878000 9.13760000 7.15310000 0.00468400 0.00358000 -0.01579300 +Si 7.69562000 10.52777000 8.47888000 0.01564500 -0.01461700 0.00421100 +Si 6.27280000 6.33152000 4.45821000 -0.00025800 0.00473500 -0.01507700 +Si 0.66722000 9.12935000 7.11577000 0.00225600 0.00928200 0.00086400 +Si 4.83720000 7.76201000 8.49612000 0.00080700 -0.00267200 0.00673300 +Si 3.46285000 6.33809000 7.14736000 0.00257300 0.00504700 -0.02446700 +Si 9.08864000 9.13937000 27.20837000 -0.00135500 -0.00168900 0.00317400 +Si 9.08328000 6.32973000 1.78519000 -0.00021100 -0.00041600 -0.00435900 +Si 10.48435000 7.73331000 3.12431000 0.00317000 0.00345800 0.00118400 +Si 6.27736000 9.13650000 1.78068000 0.00104800 0.00149800 -0.00925200 +Si 7.68319000 10.53725000 3.11728000 0.00310000 0.00421400 -0.00601000 +Si 0.65940000 0.71474000 4.45838000 0.00345800 0.00594100 -0.01339400 +Si 2.06333000 2.11296000 5.80035000 -0.00099100 0.00612300 0.00784000 +Si 3.46507000 3.52270000 4.46507000 0.00151900 0.00487300 -0.01450600 +Si 4.86683000 4.93557000 5.79769000 0.01120200 -0.00422500 0.01013500 +Si 3.47680000 0.71267000 7.13295000 0.00161600 0.00395000 -0.00574500 +Si 4.86848000 2.14002000 8.45854000 -0.01128900 0.02251200 -0.00167600 +Si 0.67034000 3.52212000 7.14622000 0.00501700 0.01233600 -0.01472900 +Si 2.08873000 4.91449000 8.48810000 0.01739100 -0.01524800 0.00805200 +Si 0.66034000 6.32307000 4.45107000 0.00653400 0.00231100 -0.01401300 +Si 2.06395000 7.72157000 5.78610000 -0.00317200 0.00640100 0.00372900 +Si 3.47115000 9.13606000 4.46340000 0.00272500 -0.00034400 -0.01455700 +Si 4.88005000 10.54098000 5.79812000 0.00587500 0.00389300 -0.00325900 +Si 6.28003000 6.33009000 27.20711000 -0.00154400 -0.00103600 0.00502100 +Si 0.66387000 0.71423000 27.20722000 -0.00105900 -0.00010900 0.00537700 +160 +Lattice="11.229599061 -0.003079374 -0.000112319 -0.003079269 11.229556584 -0.000552967 -0.000281061 -0.001213437 28.091350851" Properties=species:S:1:pos:R:3:forces:R:3 magmom=3e-07 stress="-0.0002413341918614021 -0.00011463155660597192 -7.377463786794012e-06 -0.00011463155660597192 -0.00024031682587388308 2.3530489404579884e-06 -7.377463786794012e-06 2.3530489404579884e-06 -0.0002634665832217841" free_energy=-790.41849071 energy=-790.41849066 pbc="T T T" +Ge 2.07359000 10.55576000 19.91801000 -0.00203000 -0.00061800 0.00570100 +Ge 9.09260000 6.34162000 18.43966000 -0.00218800 -0.00461200 -0.00213600 +Ge 10.49552000 7.73964000 19.91709000 -0.00515400 -0.00248900 0.00364800 +Ge 6.29737000 9.14852000 18.40618000 -0.00711500 -0.00336800 -0.00278700 +Ge 7.68969000 10.55108000 19.89656000 -0.00028600 -0.00330000 -0.00088200 +Ge 0.66593000 0.73145000 21.38015000 -0.00411100 0.00082500 -0.00809400 +Ge 2.06919000 2.12906000 22.85739000 -0.00061700 0.00007000 -0.00896200 +Ge 10.49963000 10.53113000 16.95521000 -0.00163600 -0.00159500 0.01209900 +Ge 3.47078000 3.53228000 21.38203000 -0.00281200 0.00023400 -0.01241800 +Ge 3.47374000 0.71823000 24.32227000 -0.00019200 -0.00131200 -0.02035700 +Ge 4.87701000 2.12187000 25.79555000 -0.00013100 -0.00131200 0.00180900 +Ge 0.66513000 3.52763000 24.32976000 -0.00012800 0.00054000 -0.01454200 +Ge 2.06863000 4.93001000 25.80114000 -0.00056300 -0.00072300 0.00755200 +Ge 0.67380000 6.33582000 21.38150000 0.00005500 -0.00393400 -0.01481400 +Ge 2.07564000 7.73985000 22.85382000 0.00230300 -0.00062200 -0.01444500 +Ge 4.87729000 4.93669000 22.85231000 -0.00469500 -0.00214100 -0.01143400 +Ge 3.48189000 9.14048000 21.37579000 0.00259700 -0.00441200 -0.01750700 +Ge 9.12984000 9.12130000 15.44873000 -0.00691400 -0.00722500 0.00219200 +Ge 6.32493000 6.30246000 15.47245000 0.00290400 -0.01251000 -0.00204000 +Ge 3.47073000 9.14751000 15.50345000 0.00107500 -0.00637300 0.00203900 +Ge 4.87735000 10.56499000 16.95582000 -0.00260200 -0.00264800 0.00792900 +Ge 3.48312000 6.33041000 18.41040000 -0.00042500 -0.00281500 -0.00091000 +Ge 4.88616000 7.74342000 19.88382000 0.00102200 -0.00264400 0.00225100 +Ge 0.66730000 9.15293000 18.45381000 -0.00127800 -0.00458300 -0.00512600 +Ge 6.25522000 6.29504000 9.82985000 0.00340300 0.00662900 0.00634100 +Ge 7.71208000 7.73639000 16.93660000 -0.00932400 -0.00296200 0.01274400 +Ge 6.25880000 0.76848000 15.48383000 0.00283500 -0.01347900 -0.00198600 +Ge 9.04738000 3.56098000 15.46535000 0.00408400 -0.00785100 0.00439100 +Ge 10.47636000 4.94361000 16.94498000 0.00592200 -0.00481500 0.00970900 +Ge 9.09078000 0.72396000 18.41087000 -0.00420200 -0.00344900 -0.00502100 +Ge 10.50009000 2.12817000 19.88672000 -0.00296500 -0.00799400 0.00253000 +Ge 6.28252000 3.53593000 18.45359000 -0.00185200 -0.00245700 -0.00102700 +Ge 7.68917000 4.94107000 19.91659000 -0.00067800 0.00026600 0.00180600 +Ge 7.67502000 2.15067000 16.96207000 -0.00248800 -0.00884200 0.01097500 +Ge 2.06219000 7.75539000 16.97425000 -0.00398400 -0.00491300 0.00655000 +Ge 4.88051000 10.54382000 22.85486000 -0.00185100 -0.00325100 -0.01307600 +Ge 4.87414000 7.73590000 25.80074000 -0.00133300 -0.00155300 0.00759000 +Ge 2.07341000 10.54482000 14.00900000 -0.00565600 0.00266200 0.00835000 +Ge 0.64604000 3.54711000 12.62119000 0.00475200 -0.01546300 -0.00298800 +Ge 10.46072000 10.51415000 11.24905000 -0.00747200 -0.00093600 0.03798300 +Ge 6.27189000 0.72253000 9.86357000 0.00400900 -0.00103100 0.00139400 +Ge 7.72801000 7.71526000 11.23157000 0.00911000 0.01167600 0.02621100 +Ge 3.47930000 6.33099000 12.58089000 -0.00274200 -0.00482700 0.00135600 +Ge 7.68192000 10.54352000 25.80051000 -0.00035100 -0.00073500 0.00713700 +Ge 2.07005000 4.94666000 14.06627000 -0.00814100 -0.00234900 0.01928600 +Ge 6.26303000 9.17232000 12.60929000 0.00417900 -0.00100200 -0.00065300 +Ge 7.69294000 10.58377000 14.04787000 0.00708800 0.00241500 0.01260100 +Ge 0.68621000 0.69846000 9.81262000 -0.01102500 0.00124800 0.01169500 +Ge 10.45566000 2.10559000 14.04174000 0.00336000 -0.00593300 0.01448400 +Ge 4.88758000 7.72786000 14.05941000 -0.00385900 0.00162200 0.01837300 +Ge 2.13481000 2.13047000 11.22528000 -0.00906500 0.00363900 0.02542500 +Ge 0.65569000 6.35209000 9.85620000 -0.00088300 -0.00793200 -0.00039700 +Ge 3.47242000 6.33351000 24.32745000 0.00076200 0.00073500 -0.01641800 +Ge 6.27902000 9.14049000 24.32950000 -0.00108100 0.00092900 -0.01491000 +Ge 9.08778000 6.33228000 24.32091000 -0.00059900 -0.00017700 -0.02050400 +Ge 0.66555000 9.14272000 24.32146000 0.00036900 0.00076800 -0.02216100 +Ge 2.06763000 10.54376000 25.79651000 -0.00058800 -0.00209900 0.00381400 +Ge 6.28612000 0.71820000 21.38085000 -0.00128700 -0.00343600 -0.01652500 +Ge 7.69040000 2.12355000 22.85189000 0.00057600 -0.00291900 -0.01396400 +Ge 9.09724000 3.52604000 21.37629000 -0.00225000 -0.00117800 -0.01623700 +Ge 10.49792000 4.92849000 22.85387000 -0.00152500 -0.00388200 -0.01117900 +Ge 10.49022000 7.73507000 25.79556000 -0.00000300 -0.00208900 0.00091000 +Ge 9.08811000 0.71751000 24.32639000 -0.00041300 0.00142000 -0.01619500 +Ge 6.28066000 3.52638000 24.32002000 -0.00020000 0.00041700 -0.02222000 +Ge 7.68360000 4.92759000 25.79501000 -0.00151000 -0.00177500 0.00280300 +Ge 6.27957000 6.34554000 21.37990000 -0.00280400 -0.00099900 -0.00798300 +Ge 7.68383000 7.74368000 22.85567000 -0.00168900 0.00031800 -0.00863200 +Ge 9.08793000 9.14735000 21.38149000 -0.00525400 0.00045100 -0.01167400 +Ge 10.49218000 10.54957000 22.85373000 -0.00285000 -0.00126700 -0.01056000 +Ge 10.49008000 2.11950000 25.80013000 -0.00108100 -0.00190300 0.00733100 +Ge 0.64550000 6.37571000 15.49323000 -0.01047700 0.00521700 -0.00494300 +Ge 9.07090000 3.53132000 9.87088000 0.00625800 -0.01105600 0.00232600 +Ge 0.67117000 3.54103000 18.40746000 -0.00551600 -0.00403500 -0.00219800 +Ge 4.87779000 2.12636000 19.91583000 -0.00192300 -0.00134000 0.00355600 +Ge 3.47508000 0.72618000 18.43902000 0.00081500 -0.00283800 -0.00107300 +Ge 4.89753000 4.91515000 16.94389000 0.00038300 0.00461000 0.01253300 +Ge 3.51198000 3.49727000 15.45902000 0.00400100 -0.00550400 0.00332100 +Ge 2.08568000 2.12737000 16.94762000 -0.00200000 -0.00811300 0.01147800 +Ge 0.67051000 0.71686000 15.49362000 -0.01057100 0.00782600 -0.00587000 +Ge 2.07528000 4.93678000 19.89503000 -0.00213700 -0.00492400 0.00075800 +Si 9.11128000 6.31265000 12.67106000 -0.01185900 0.00967700 0.00634600 +Si 3.51741000 3.54367000 9.82311000 -0.01216000 -0.00679300 0.01135600 +Si 7.66797000 2.12726000 11.28946000 0.00052000 0.00674400 0.00825400 +Si 2.06035000 7.78466000 11.23251000 0.01406600 -0.00454300 0.00690500 +Si 0.65767000 9.09854000 12.63572000 0.00303700 0.00302500 0.00820700 +Si 4.82117000 10.55227000 11.22811000 0.00883200 -0.00600900 0.01590500 +Si 10.50499000 7.71895000 14.01004000 -0.00986100 0.00557500 0.03045900 +Si 7.68049000 4.93027000 13.99849000 -0.00179800 -0.00678500 0.01421300 +Si 7.67996000 2.11809000 0.44316000 -0.00117200 -0.00007900 0.00260500 +Si 2.06268000 10.53850000 3.12344000 0.00218100 0.00165100 -0.00638700 +Si 6.27677000 0.71539000 27.20058000 0.00143500 0.00357500 -0.00023300 +Si 6.28576000 3.52333000 12.64170000 -0.01276800 0.01622100 0.01630300 +Si 9.08245000 3.52089000 27.20031000 0.00222300 0.00326400 0.00007100 +Si 10.48610000 4.92474000 0.44114000 -0.00110200 0.00161700 0.00169300 +Si 9.08443000 0.71102000 1.77936000 0.00138700 0.00484400 0.00702500 +Si 10.48724000 2.11530000 3.11822000 0.00349200 -0.00082600 -0.01009800 +Si 9.05832000 0.73898000 12.61924000 0.01784900 -0.01641200 -0.00451900 +Si 10.46364000 4.96372000 11.26418000 -0.00416700 -0.00166700 0.00831200 +Si 9.08791000 9.12605000 9.80364000 0.00513500 0.00507700 0.01781500 +Si 3.52800000 0.72535000 12.63662000 -0.01364900 -0.01193700 0.00895200 +Si 2.06612000 2.11708000 0.44011000 0.00249800 -0.00096400 0.00184500 +Si 3.47064000 3.52143000 27.20086000 0.00465700 0.00165200 -0.00221300 +Si 4.87463000 4.92503000 0.44288000 -0.00082200 -0.00171800 0.00277600 +Si 3.46732000 0.71381000 1.78314000 0.00616100 0.00360400 0.00938000 +Si 4.87030000 2.11689000 3.12452000 0.00043300 0.00331100 -0.00375100 +Si 0.65976000 3.51937000 1.77637000 0.00249800 0.00485900 0.00524400 +Si 2.06286000 4.91953000 3.11553000 0.00432400 0.00005300 -0.00868400 +Si 0.66010000 6.33145000 27.20046000 0.00122000 0.00381200 -0.00070600 +Si 2.06234000 7.73430000 0.44364000 -0.00036100 -0.00218100 0.00223300 +Si 3.46643000 9.13727000 27.20176000 0.00228400 0.00321800 0.00113300 +Si 4.87047000 10.54200000 0.44201000 0.00062200 0.00128100 0.00201500 +Si 3.46647000 6.32712000 1.77991000 0.00338400 0.00412200 0.00628900 +Si 4.86934000 7.73243000 3.11770000 0.00029600 0.00207800 -0.00968400 +Si 0.65725000 9.13605000 1.78472000 0.00231500 0.00241400 0.00870100 +Si 4.89729000 2.12723000 14.00139000 0.00629400 -0.00142900 0.03233600 +Si 4.89090000 4.86590000 11.23319000 -0.00288300 0.01450200 0.02166500 +Si 6.27564000 3.51951000 1.78500000 0.00386400 0.00364300 0.01064500 +Si 3.44990000 9.15400000 9.86588000 0.00745300 -0.00114400 -0.01016200 +Si 7.67980000 4.92194000 3.12612000 0.00016000 0.00244800 -0.00432100 +Si 10.48779000 10.53826000 0.44149000 -0.00123200 -0.00117800 0.00244900 +Si 7.67896000 7.73009000 0.43977000 0.00206300 -0.00098800 0.00170500 +Si 6.27786000 0.70440000 4.45074000 0.00311400 0.00906400 -0.00658600 +Si 7.68091000 2.10357000 5.78784000 -0.00170700 -0.00035000 -0.00976500 +Si 9.08770000 3.51547000 4.46278000 0.00185300 0.00432000 -0.01036100 +Si 10.49542000 4.92063000 5.79922000 0.00352300 0.01128600 -0.01129200 +Si 9.08405000 0.70938000 7.13860000 -0.00307000 -0.00380600 -0.00533700 +Si 10.48514000 2.12012000 8.46508000 -0.00013600 0.00371900 -0.01038000 +Si 6.27530000 3.51394000 7.10796000 0.00045700 0.00365100 -0.00020700 +Si 2.09333000 10.50222000 8.44917000 -0.00143400 0.01444400 0.00329800 +Si 7.67455000 4.91392000 8.43094000 0.00900800 0.00126000 0.00643300 +Si 7.66478000 7.73206000 5.80196000 0.00305800 -0.00430300 -0.01307400 +Si 9.07562000 9.13354000 4.46414000 0.00174900 0.00247200 -0.00603500 +Si 10.48625000 10.53933000 5.79515000 0.00499300 0.01075400 -0.01144800 +Si 9.08145000 6.32757000 7.12177000 -0.00150800 0.00504700 0.00136800 +Si 10.46923000 7.75144000 8.44851000 0.01428200 -0.01245800 0.00092600 +Si 6.26413000 9.13532000 7.15303000 0.00546800 -0.00557300 -0.00619200 +Si 7.69314000 10.52186000 8.47905000 -0.01173200 0.01896800 -0.00278400 +Si 6.26998000 6.32960000 4.45653000 0.00022600 0.00004700 -0.00556100 +Si 0.66549000 9.12809000 7.11403000 -0.00688300 0.00945500 0.01375300 +Si 4.83273000 7.76071000 8.49879000 0.00177500 0.00115300 -0.00473200 +Si 3.46027000 6.33777000 7.14704000 0.00797400 -0.00646800 -0.01073600 +Si 9.08353000 9.13467000 27.20042000 0.00420500 0.00161400 -0.00353700 +Si 9.07976000 6.32566000 1.78168000 0.00373900 0.00168500 0.01123000 +Si 10.48028000 7.72893000 3.12283000 0.00105900 0.00194600 -0.00377300 +Si 6.27374000 9.13299000 1.77704000 0.00239700 0.00500200 0.00508000 +Si 7.67880000 10.53368000 3.11512000 0.00196500 0.00153400 -0.00841500 +Si 0.65994000 0.71541000 4.45671000 0.00348800 0.00313100 -0.00445200 +Si 2.06284000 2.11315000 5.80151000 -0.00210900 -0.00002000 -0.01351200 +Si 3.46372000 3.52215000 4.46384000 0.00376300 0.00230800 -0.00644100 +Si 4.86492000 4.93404000 5.79898000 0.01071200 0.00377500 -0.01315700 +Si 3.47678000 0.71188000 7.13237000 -0.00334300 0.00615100 0.00273400 +Si 4.86641000 2.14127000 8.45782000 0.00921100 -0.00963700 0.00139400 +Si 0.66937000 3.52209000 7.14582000 0.00608400 0.01201100 -0.00507900 +Si 2.08882000 4.91184000 8.48895000 -0.01037500 0.01742900 0.00012100 +Si 0.65916000 6.32217000 4.44900000 -0.00100100 0.00178400 -0.00537700 +Si 2.06222000 7.72006000 5.78557000 -0.00788000 0.00576500 -0.00912400 +Si 3.46840000 9.13391000 4.46137000 0.00259800 0.00202700 -0.01012600 +Si 4.87613000 10.53831000 5.79815000 0.00660500 0.00555900 -0.01506100 +Si 6.27641000 6.32683000 27.19872000 0.00285700 0.00186500 -0.00099200 +Si 0.66313000 0.71399000 27.19898000 0.00281100 0.00180900 -0.00101600 +160 +Lattice="11.231523155 -0.003472194 -7.867e-05 -0.003472101 11.23143586 -0.000578649 -0.000196861 -0.001277612 28.096234606" Properties=species:S:1:pos:R:3:forces:R:3 magmom=2e-07 stress="4.094429986579417e-06 -7.45236189630461e-05 -2.2531847944438563e-06 -7.45236189630461e-05 3.108271544689863e-06 -8.738112776236562e-08 -2.2531847944438563e-06 -8.738112776236562e-08 -2.025993862261706e-05" free_energy=-790.41980615 energy=-790.41980613 pbc="T T T" +Ge 2.07338000 10.55754000 19.92236000 -0.00138800 -0.00231400 -0.00084100 +Ge 9.09351000 6.34207000 18.44395000 -0.00160400 -0.00415400 -0.00574600 +Ge 10.49661000 7.74041000 19.92131000 -0.00421500 -0.00322500 -0.00229700 +Ge 6.29806000 9.14897000 18.40883000 -0.00797200 -0.00119700 0.00120700 +Ge 7.69019000 10.55196000 19.89991000 -0.00091100 -0.00330100 -0.00811700 +Ge 0.66576000 0.73148000 21.38345000 -0.00409700 0.00156200 -0.00500100 +Ge 2.06931000 2.12928000 22.86041000 -0.00063200 -0.00028600 -0.00893900 +Ge 10.50093000 10.53174000 16.95899000 -0.00380500 -0.00156600 0.00435800 +Ge 3.47090000 3.53254000 21.38509000 -0.00282600 0.00038000 -0.00904500 +Ge 3.47433000 0.71805000 24.32444000 0.00030600 -0.00147700 -0.00817000 +Ge 4.87791000 2.12188000 25.79906000 -0.00041900 -0.00098200 -0.00389500 +Ge 0.66515000 3.52823000 24.33222000 -0.00043300 0.00086200 -0.00425600 +Ge 2.06880000 4.93076000 25.80476000 -0.00004600 -0.00108900 0.00244900 +Ge 0.67375000 6.33649000 21.38419000 0.00051300 -0.00305300 -0.01019400 +Ge 2.07584000 7.74098000 22.85638000 0.00174100 -0.00161600 -0.01451600 +Ge 4.87760000 4.93718000 22.85509000 -0.00450500 -0.00245200 -0.01009400 +Ge 3.48243000 9.14140000 21.37824000 0.00272200 -0.00403500 -0.01250800 +Ge 9.13078000 9.12199000 15.45112000 -0.00459000 -0.00949900 0.01545100 +Ge 6.32570000 6.30249000 15.47526000 0.00550500 -0.01442500 0.00434100 +Ge 3.47078000 9.14800000 15.50689000 -0.00403500 -0.00004700 0.00721200 +Ge 4.87715000 10.56611000 16.95961000 -0.00116000 -0.00277800 0.00491500 +Ge 3.48339000 6.33042000 18.41358000 -0.00132500 -0.00075000 0.00245800 +Ge 4.88682000 7.74393000 19.88694000 -0.00056300 -0.00271000 -0.00343800 +Ge 0.66674000 9.15444000 18.45820000 -0.00051600 -0.00517100 -0.00608300 +Ge 6.25610000 6.29621000 9.83266000 0.00324300 0.00850300 0.01182700 +Ge 7.71294000 7.73643000 16.93991000 -0.00594600 -0.00127900 0.00778800 +Ge 6.26012000 0.76737000 15.48734000 -0.00156600 -0.00723300 0.00776600 +Ge 9.04886000 3.56017000 15.46883000 -0.00051700 -0.00234200 0.00742300 +Ge 10.47735000 4.94369000 16.94903000 0.00692900 -0.00346000 0.00527100 +Ge 9.09177000 0.72303000 18.41383000 -0.00217700 -0.00337400 0.00012000 +Ge 10.50164000 2.12722000 19.89008000 -0.00421400 -0.00594100 -0.00404000 +Ge 6.28320000 3.53615000 18.45807000 -0.00160000 -0.00158800 -0.00357500 +Ge 7.68993000 4.94158000 19.92092000 0.00015100 -0.00068400 -0.00246200 +Ge 7.67565000 2.15064000 16.96648000 -0.00244400 -0.01045400 0.00376900 +Ge 2.06176000 7.75648000 16.97869000 -0.00314600 -0.00650300 0.00176900 +Ge 4.88094000 10.54506000 22.85757000 -0.00222100 -0.00354300 -0.01379900 +Ge 4.87475000 7.73697000 25.80424000 -0.00176900 -0.00185800 0.00253800 +Ge 2.07303000 10.54587000 14.01227000 -0.00553400 0.00186300 0.01085300 +Ge 0.64599000 3.54737000 12.62502000 0.00253800 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0.00232800 -0.00019600 +Si 10.48991000 10.54022000 0.43930000 0.00136400 -0.00071700 0.00067300 +Si 7.68074000 7.73125000 0.43746000 0.00495000 0.00118200 0.00066900 +Si 6.28083000 0.70618000 4.45050000 0.00042700 0.00374600 -0.00522400 +Si 7.68386000 2.10474000 5.78914000 0.00219300 0.00405700 -0.01004900 +Si 9.09080000 3.51700000 4.46188000 0.00259600 0.00285400 -0.00094500 +Si 10.49829000 4.92345000 5.80008000 -0.00003800 0.00359900 -0.00925700 +Si 9.08699000 0.70994000 7.14116000 -0.00219100 0.00154800 -0.00610200 +Si 10.48838000 2.12152000 8.46834000 -0.00123100 0.00356400 -0.00972600 +Si 6.27801000 3.51602000 7.11014000 0.00073500 0.00194200 0.00374700 +Si 2.09320000 10.50703000 8.45451000 0.00023700 0.00814300 0.00200900 +Si 7.67670000 4.91686000 8.43466000 0.00768200 -0.00389700 0.01221000 +Si 7.66655000 7.73448000 5.80286000 0.00331300 0.00144100 -0.01210500 +Si 9.07780000 9.13678000 4.46383000 0.00424900 0.00131700 -0.00037400 +Si 10.48958000 10.54324000 5.79607000 0.00010100 0.00061200 -0.00931500 +Si 9.08356000 6.33061000 7.12406000 0.00060600 0.00034200 -0.00199200 +Si 10.47208000 7.75326000 8.45216000 0.00737400 -0.00432400 0.00975000 +Si 6.26545000 9.13751000 7.15574000 0.00356400 -0.00025600 -0.00638200 +Si 7.69484000 10.52512000 8.48266000 -0.00733000 0.00597400 0.00055700 +Si 6.27163000 6.33206000 4.45619000 0.00316200 0.00193400 -0.00639100 +Si 0.66596000 9.13186000 7.11769000 -0.00201700 0.00711000 0.00361900 +Si 4.83287000 7.76392000 8.50416000 0.00774700 -0.00485400 -0.01628300 +Si 3.46220000 6.33995000 7.14900000 0.00142800 0.00018400 -0.00536300 +Si 9.08571000 9.13620000 27.20396000 0.00382800 -0.00114500 -0.00069400 +Si 9.08215000 6.32706000 1.78076000 0.00194100 0.00342100 0.00509400 +Si 10.48262000 7.73094000 3.12206000 0.00185100 0.00361600 0.00032600 +Si 6.27574000 9.13551000 1.77496000 0.00280800 0.00180700 0.00204300 +Si 7.68079000 10.53663000 3.11306000 0.00196800 0.00275600 0.00323500 +Si 0.66167000 0.71704000 4.45643000 0.00232100 0.00120300 -0.00568400 +Si 2.06376000 2.11495000 5.80279000 0.00310500 0.00466200 -0.01006500 +Si 3.46547000 3.52436000 4.46408000 0.00301600 0.00059600 -0.00215700 +Si 4.86789000 4.93645000 5.80024000 0.00075000 -0.00016700 -0.01389500 +Si 3.47798000 0.71340000 7.13551000 0.00114400 0.00347900 -0.00553000 +Si 4.86859000 2.14295000 8.46146000 0.00402600 -0.00924000 0.00783300 +Si 0.67071000 3.52533000 7.14822000 0.00133200 0.00567500 -0.00578900 +Si 2.08960000 4.91477000 8.49339000 -0.00346000 0.01002300 -0.00438200 +Si 0.66012000 6.32415000 4.44820000 0.00059700 0.00476900 -0.00360200 +Si 2.06270000 7.72303000 5.78601000 -0.00150700 0.00697400 -0.00069200 +Si 3.47022000 9.13661000 4.46009000 -0.00044900 0.00316900 -0.00053900 +Si 4.87820000 10.54184000 5.79838000 0.00000200 0.00223600 -0.00499400 +Si 6.27795000 6.32794000 27.20217000 0.00251000 -0.00115800 0.00210500 +Si 0.66378000 0.71434000 27.20253000 0.00254100 -0.00186300 0.00203200 +160 +Lattice="11.230123656 -0.002975724 -4.2613e-05 -0.002975647 11.230002208 -0.000584052 -0.000106716 -0.001291004 28.095003387" Properties=species:S:1:pos:R:3:forces:R:3 magmom=0.0 stress="-0.00013139000860896847 -5.3545906790952476e-05 7.489810951059909e-07 -5.3545906790952476e-05 -0.00013445458958977714 -2.945992307416898e-06 7.489810951059909e-07 -2.945992307416898e-06 -0.00011991811483559504" free_energy=-790.4222114 energy=-790.42221139 pbc="T T T" +Ge 2.07286000 10.55612000 19.92305000 -0.00318500 -0.00406700 -0.01745400 +Ge 9.09129000 6.34049000 18.44487000 0.00172200 -0.00288100 -0.00490300 +Ge 10.49395000 7.73909000 19.92151000 -0.00099200 -0.00234500 -0.01696500 +Ge 6.29630000 9.14601000 18.40718000 -0.00301000 -0.00158100 0.00297800 +Ge 7.68826000 10.54903000 19.89696000 -0.00380100 -0.00230500 -0.01292900 +Ge 0.66440000 0.73163000 21.38107000 -0.00068600 -0.00268800 -0.00192400 +Ge 2.06855000 2.12897000 22.85572000 -0.00164300 0.00129300 0.00292400 +Ge 10.49896000 10.52868000 16.96021000 -0.00174300 -0.00174500 -0.00412100 +Ge 3.46925000 3.53186000 21.38157000 -0.00352200 -0.00241800 -0.00266200 +Ge 3.47397000 0.71756000 24.31815000 -0.00032300 -0.00431200 0.00725800 +Ge 4.87755000 2.12142000 25.79422000 0.00227300 0.00170800 -0.01171500 +Ge 0.66509000 3.52817000 24.32703000 -0.00246800 -0.00186000 0.00997900 +Ge 2.06866000 4.93016000 25.80114000 0.00255700 0.00255000 -0.00659400 +Ge 0.67412000 6.33456000 21.37973000 -0.00228800 -0.00356200 -0.00089500 +Ge 2.07626000 7.73963000 22.84977000 0.00023700 -0.00198900 -0.00144100 +Ge 4.87560000 4.93611000 22.84976000 -0.00105700 0.00042000 0.00239700 +Ge 3.48334000 9.13874000 21.37287000 -0.00232500 -0.00196500 -0.00066700 +Ge 9.12882000 9.11849000 15.45310000 -0.00823100 0.00745100 0.02637300 +Ge 6.32584000 6.29786000 15.47616000 -0.00404800 0.00523900 0.01307800 +Ge 3.46903000 9.14528000 15.50973000 -0.00581400 0.00183300 0.00924700 +Ge 4.87519000 10.56347000 16.96147000 -0.00182600 -0.00425400 -0.00234500 +Ge 3.48263000 6.32755000 18.41339000 -0.00407900 0.00123200 0.00030500 +Ge 4.88646000 7.74129000 19.88416000 -0.00229300 -0.00393500 -0.00899900 +Ge 0.66605000 9.15267000 18.45966000 -0.00112200 -0.00279200 -0.00158100 +Ge 6.25604000 6.29793000 9.83727000 0.00613600 0.00607200 0.00094200 +Ge 7.71135000 7.73330000 16.94066000 -0.00941700 -0.00469100 0.00240700 +Ge 6.25936000 0.76467000 15.49087000 0.00098900 -0.00467000 0.00987100 +Ge 9.04743000 3.55758000 15.47154000 -0.00062000 -0.00167600 0.01465100 +Ge 10.47550000 4.94233000 16.95140000 -0.00369900 -0.00602200 -0.00260600 +Ge 9.08909000 0.72109000 18.41290000 0.00204900 -0.00390600 0.00154700 +Ge 10.49917000 2.12451000 19.88768000 -0.00451800 0.00109900 -0.01058700 +Ge 6.28159000 3.53557000 18.45984000 0.00012000 -0.00326900 -0.00378000 +Ge 7.68820000 4.94108000 19.92155000 -0.00164600 -0.00172300 -0.01623300 +Ge 7.67277000 2.14897000 16.96930000 0.00183400 -0.00179400 -0.00497600 +Ge 2.06010000 7.75430000 16.98165000 0.00087600 -0.00543200 -0.00465600 +Ge 4.88027000 10.54264000 22.85139000 0.00064100 -0.00127900 -0.00093400 +Ge 4.87420000 7.73594000 25.80033000 0.00141400 0.00230100 -0.00494800 +Ge 2.07148000 10.54315000 14.01560000 -0.00056500 -0.00367000 0.00807300 +Ge 0.64602000 3.54498000 12.62926000 -0.01034700 0.01324600 0.00715400 +Ge 10.45967000 10.51397000 11.26053000 0.01346000 -0.00819500 -0.00849300 +Ge 6.27276000 0.72266000 9.86901000 0.00112600 0.00618700 0.01284300 +Ge 7.72989000 7.71833000 11.24172000 -0.00259000 -0.00187200 -0.01170300 +Ge 3.47795000 6.33004000 12.58947000 -0.00382200 0.00415500 0.00981400 +Ge 7.68245000 10.54390000 25.80044000 0.00132300 0.00268600 -0.00672100 +Ge 2.06813000 4.94564000 14.07600000 0.00085800 -0.00586300 0.00539700 +Ge 6.26393000 9.17228000 12.61752000 -0.00441700 0.00289400 0.01396900 +Ge 7.69450000 10.58443000 14.05496000 0.00158700 -0.01087800 0.00534700 +Ge 0.68354000 0.70013000 9.82190000 -0.00552800 0.00324700 0.00015200 +Ge 10.45652000 2.10322000 14.04924000 -0.00733600 0.00426000 -0.00081000 +Ge 4.88737000 7.72730000 14.06805000 0.00199400 -0.00721800 0.00020000 +Ge 2.13375000 2.13170000 11.23577000 0.00359500 -0.01629600 -0.00812300 +Ge 0.65508000 6.35186000 9.86162000 0.00346600 0.00154900 0.01471700 +Ge 3.47224000 6.33390000 24.32434000 -0.00364700 -0.00058000 0.00913300 +Ge 6.27915000 9.14122000 24.32698000 -0.00416300 -0.00058900 0.00956400 +Ge 9.08829000 6.33229000 24.31603000 -0.00107900 -0.00515700 0.00777300 +Ge 0.66560000 9.14268000 24.31689000 0.00189300 -0.00449200 0.00479000 +Ge 2.06785000 10.54342000 25.79528000 0.00086400 0.00082300 -0.00872100 +Ge 6.28572000 0.71636000 21.37886000 0.00121200 -0.00415500 -0.00149000 +Ge 7.69049000 2.12219000 22.84808000 -0.00088200 -0.00047200 -0.00252200 +Ge 9.09767000 3.52436000 21.37414000 0.00001000 -0.00368200 -0.00197100 +Ge 10.49821000 4.92728000 22.85031000 0.00012000 -0.00176300 -0.00126800 +Ge 10.49089000 7.73443000 25.79395000 0.00331400 0.00346300 -0.01172100 +Ge 9.08822000 0.71755000 24.32328000 -0.00291900 -0.00073000 0.00863400 +Ge 6.28084000 3.52620000 24.31522000 0.00023400 -0.00452800 0.00523000 +Ge 7.68410000 4.92741000 25.79315000 0.00025900 0.00056900 -0.00867600 +Ge 6.27804000 6.34587000 21.38073000 0.00016700 -0.00330000 -0.00171100 +Ge 7.68310000 7.74417000 22.85368000 -0.00235100 0.00089000 0.00300700 +Ge 9.08607000 9.14799000 21.38103000 -0.00195900 -0.00343500 -0.00301200 +Ge 10.49139000 10.54931000 22.85127000 -0.00302700 0.00064900 0.00253200 +Ge 10.49059000 2.11931000 25.79940000 0.00138800 0.00193800 -0.00433100 +Ge 0.64278000 6.37569000 15.50039000 0.00204100 -0.00531300 0.00904500 +Ge 9.07197000 3.53104000 9.87524000 0.00525700 -0.00028700 0.00103900 +Ge 0.66944000 3.53819000 18.40970000 0.00152300 -0.00888400 0.00288500 +Ge 4.87648000 2.12558000 19.91985000 -0.00053600 -0.00115600 -0.01536700 +Ge 3.47444000 0.72501000 18.44392000 -0.00269900 -0.00444300 0.00055100 +Ge 4.89819000 4.91351000 16.94926000 -0.00467200 -0.00183300 0.00068300 +Ge 3.51323000 3.49431000 15.46466000 -0.00807800 0.00295700 0.01836800 +Ge 2.08516000 2.12404000 16.95234000 -0.00261200 0.00073100 -0.00040000 +Ge 0.66841000 0.71519000 15.49796000 0.00278100 -0.00591200 0.01940100 +Ge 2.07390000 4.93398000 19.89616000 -0.00332800 -0.00121200 -0.01391700 +Si 9.10994000 6.31262000 12.67758000 0.00485600 -0.00307800 0.02015500 +Si 3.51592000 3.54339000 9.83031000 0.00158000 0.00752800 -0.00828100 +Si 7.66959000 2.12798000 11.29624000 -0.01011500 0.00081000 0.00674200 +Si 2.06181000 7.78427000 11.23938000 -0.00474300 0.00104600 -0.00557300 +Si 0.65637000 9.09725000 12.64300000 0.01090500 -0.01348600 0.01120400 +Si 4.82287000 10.55179000 11.23674000 -0.00383500 -0.00152700 -0.01279300 +Si 10.50401000 7.71732000 14.01916000 -0.00578000 0.00546500 -0.01067300 +Si 7.68086000 4.92674000 14.00452000 0.00719100 -0.00181600 0.00364300 +Si 7.68078000 2.11889000 0.44043000 0.00214900 0.00742000 0.00424300 +Si 2.06450000 10.54037000 3.12023000 0.00318200 0.00356500 0.00967700 +Si 6.27791000 0.71619000 27.20096000 -0.00211600 0.00093800 -0.00308200 +Si 6.28355000 3.52383000 12.64887000 0.00105300 -0.00626000 0.00707300 +Si 9.08371000 3.52166000 27.20003000 -0.00450000 -0.00038300 -0.00094100 +Si 10.48678000 4.92533000 0.43823000 0.00259700 0.00673200 0.00450300 +Si 9.08633000 0.71273000 1.77715000 0.00029100 -0.00194500 -0.00972000 +Si 10.48977000 2.11627000 3.11448000 0.00192700 0.00729800 0.01206800 +Si 9.06037000 0.73686000 12.62637000 -0.01047900 0.01813200 0.00080600 +Si 10.46364000 4.96291000 11.27173000 -0.00029600 -0.00211200 -0.00406100 +Si 9.08926000 9.12780000 9.81117000 0.00047600 0.00593400 -0.01525300 +Si 3.52588000 0.72251000 12.64413000 0.01268100 0.00860400 0.01909400 +Si 2.06740000 2.11707000 0.43677000 0.00586500 0.00426000 0.00367400 +Si 3.47198000 3.52192000 27.20043000 0.00103900 -0.00391100 -0.00182100 +Si 4.87562000 4.92520000 0.43980000 0.00637000 0.00297500 0.00336300 +Si 3.46997000 0.71568000 1.78213000 -0.00248500 0.00024800 -0.00826600 +Si 4.87189000 2.11918000 3.12306000 0.00320300 0.00461500 0.00752700 +Si 0.66141000 3.52063000 1.77365000 0.00246500 -0.00044100 -0.00914900 +Si 2.06492000 4.92045000 3.11170000 0.00197300 0.00629800 0.01550600 +Si 0.66066000 6.33222000 27.20073000 -0.00273900 -0.00017300 -0.00264300 +Si 2.06290000 7.73446000 0.44085000 0.00164900 0.00870800 0.00437400 +Si 3.46742000 9.13821000 27.20221000 -0.00368200 -0.00132900 -0.00134500 +Si 4.87143000 10.54314000 0.43909000 0.00224400 0.00613800 0.00340800 +Si 3.46841000 6.32860000 1.77758000 -0.00049800 -0.00225700 -0.00954000 +Si 4.87097000 7.73424000 3.11341000 0.00358700 0.00413800 0.01224100 +Si 0.65846000 9.13749000 1.78328000 -0.00043600 0.00070900 -0.00809300 +Si 4.89925000 2.12426000 14.01087000 -0.01297400 -0.00753900 -0.00778000 +Si 4.88986000 4.86821000 11.24138000 -0.00215700 -0.00119500 -0.00543500 +Si 6.27761000 3.52117000 1.78429000 -0.00202300 0.00115200 -0.00992800 +Si 3.44949000 9.15596000 9.87109000 0.01056500 0.00420900 -0.00145200 +Si 7.68098000 4.92388000 3.12414000 0.00497700 0.00181800 0.00882200 +Si 10.48880000 10.53895000 0.43820000 0.00516900 0.00261200 0.00372000 +Si 7.68027000 7.73027000 0.43629000 0.00673900 0.00436400 0.00423800 +Si 6.28073000 0.70757000 4.44937000 -0.00260300 -0.00219900 -0.01082600 +Si 7.68341000 2.10520000 5.78731000 0.00379000 0.01015900 0.00618300 +Si 9.09020000 3.51755000 4.46060000 0.00348600 0.00145300 -0.00380600 +Si 10.49740000 4.92453000 5.79817000 -0.00508500 -0.00328100 0.00522500 +Si 9.08595000 0.71042000 7.14083000 -0.00249000 0.00715600 -0.01779200 +Si 10.48709000 2.12271000 8.46702000 0.00305100 -0.00401300 -0.00018000 +Si 6.27773000 3.51667000 7.10996000 0.00402200 -0.00127400 -0.00150800 +Si 2.09348000 10.50725000 8.45490000 -0.00617300 0.00544400 0.00780700 +Si 7.67681000 4.91709000 8.43510000 -0.00264300 -0.00131500 0.01274800 +Si 7.66605000 7.73402000 5.80071000 0.00307600 0.00592900 0.00509400 +Si 9.07728000 9.13656000 4.46305000 0.00377500 0.00160700 -0.00892100 +Si 10.48916000 10.54329000 5.79401000 -0.00316500 -0.00663900 0.00991800 +Si 9.08244000 6.33104000 7.12359000 0.00587900 -0.00240700 -0.00664200 +Si 10.47226000 7.75204000 8.45224000 -0.01135000 0.00953300 0.01527600 +Si 6.26522000 9.13636000 7.15549000 0.00298500 0.00637100 -0.01856700 +Si 7.69334000 10.52554000 8.48211000 0.00760400 -0.01508700 0.00928900 +Si 6.27128000 6.33199000 4.45510000 0.00458800 0.00406200 -0.01588000 +Si 0.66615000 9.13178000 7.11854000 0.00489300 0.00520500 -0.01214300 +Si 4.83245000 7.76367000 8.50356000 0.01214400 -0.01075400 -0.01117800 +Si 3.46281000 6.33926000 7.14852000 -0.00406100 0.00855300 -0.01861100 +Si 9.08522000 9.13530000 27.19969000 0.00073000 -0.00447400 -0.00123300 +Si 9.08153000 6.32688000 1.78079000 -0.00104900 0.00273800 -0.00852300 +Si 10.48155000 7.73066000 3.12074000 0.00313600 0.00612100 0.00951800 +Si 6.27577000 9.13498000 1.77421000 0.00190200 -0.00173600 -0.00825500 +Si 7.68041000 10.53592000 3.11128000 0.00354600 0.00347600 0.01494100 +Si 0.66244000 0.71766000 4.45537000 0.00121100 0.00153400 -0.01398900 +Si 2.06386000 2.11546000 5.80086000 0.00499700 0.00844400 0.00870700 +Si 3.46581000 3.52471000 4.46346000 0.00094800 0.00035600 -0.01121100 +Si 4.86848000 4.93674000 5.79803000 -0.00484000 -0.00474600 0.00642600 +Si 3.47759000 0.71435000 7.13544000 0.00521200 0.00139000 -0.01683800 +Si 4.86918000 2.14233000 8.46151000 -0.01001600 0.00778100 0.01121600 +Si 0.67144000 3.52632000 7.14785000 -0.00042200 0.00306800 -0.01754900 +Si 2.08889000 4.91640000 8.49298000 0.01343200 -0.01347900 0.00246000 +Si 0.66058000 6.32370000 4.44695000 0.00545800 0.00702200 -0.00971700 +Si 2.06256000 7.72296000 5.78432000 0.00353700 0.00670600 0.01640000 +Si 3.47070000 9.13598000 4.45863000 -0.00199400 0.00200800 -0.00158700 +Si 4.87859000 10.54132000 5.79640000 -0.00274200 -0.00036100 0.01103900 +Si 6.27760000 6.32737000 27.19802000 0.00043200 -0.00433700 0.00146300 +Si 0.66409000 0.71442000 27.19840000 0.00051100 -0.00464800 0.00161100 +160 +Lattice="11.230815466 -0.001817082 -4.999e-05 -0.001817004 11.23074095 -0.000533147 -0.000125268 -0.001163637 28.097265776" Properties=species:S:1:pos:R:3:forces:R:3 magmom=0.0 stress="-3.186914559675992e-05 2.4741342175001237e-05 -3.2830338002145936e-06 2.4741342175001237e-05 -3.2674300273998855e-05 2.140837630177957e-06 -3.2830338002145936e-06 2.140837630177957e-06 -1.4598889845440942e-05" free_energy=-790.42312456 energy=-790.42312456 pbc="T T T" +Ge 2.07362000 10.55676000 19.92402000 -0.00417100 -0.00361200 -0.01092000 +Ge 9.09215000 6.34134000 18.44645000 0.00106000 -0.00292300 -0.00504500 +Ge 10.49474000 7.74032000 19.92230000 -0.00017300 -0.00196300 -0.01081600 +Ge 6.29685000 9.14664000 18.40869000 -0.00256400 -0.00321100 -0.00085500 +Ge 7.68910000 10.54983000 19.89695000 -0.00243900 -0.00235300 -0.00448200 +Ge 0.66398000 0.73179000 21.38219000 0.00068700 -0.00386200 -0.00277600 +Ge 2.06857000 2.12946000 22.85647000 -0.00238800 -0.00063500 0.00686800 +Ge 10.50012000 10.52974000 16.96192000 0.00181500 -0.00085900 0.00400400 +Ge 3.46911000 3.53230000 21.38225000 -0.00152700 -0.00217200 -0.00188200 +Ge 3.47422000 0.71762000 24.31899000 0.00013200 -0.00225600 0.00157800 +Ge 4.87820000 2.12215000 25.79432000 0.00133200 -0.00024000 -0.00472000 +Ge 0.66526000 3.52861000 24.32843000 -0.00129000 -0.00063500 0.00532100 +Ge 2.06939000 4.93093000 25.80206000 0.00068000 0.00125900 -0.00052900 +Ge 0.67471000 6.33454000 21.38025000 -0.00350900 -0.00222400 -0.00165300 +Ge 2.07729000 7.74017000 22.84961000 -0.00105500 -0.00305700 0.00411000 +Ge 4.87574000 4.93682000 22.85030000 -0.00085100 0.00001900 0.00589100 +Ge 3.48466000 9.13912000 21.37310000 -0.00413900 0.00005600 -0.00012400 +Ge 9.12939000 9.11953000 15.45723000 -0.00619200 0.00545700 0.01090400 +Ge 6.32694000 6.29780000 15.47886000 -0.00723400 0.00617800 0.00513100 +Ge 3.46915000 9.14600000 15.51284000 0.00081000 -0.00518200 0.00180200 +Ge 4.87589000 10.56398000 16.96357000 -0.00272600 -0.00346500 -0.00095400 +Ge 3.48300000 6.32783000 18.41519000 -0.00367300 -0.00017500 -0.00412500 +Ge 4.88733000 7.74154000 19.88453000 -0.00231000 -0.00381300 -0.00205500 +Ge 0.66664000 9.15297000 18.46166000 -0.00156400 -0.00314600 -0.00520400 +Ge 6.25762000 6.30025000 9.83995000 0.00203200 -0.00201900 -0.00448100 +Ge 7.71168000 7.73366000 16.94271000 -0.00898700 -0.00471200 0.00622100 +Ge 6.25976000 0.76426000 15.49426000 0.00054900 -0.00439000 -0.00277600 +Ge 9.04808000 3.55799000 15.47487000 0.00051200 -0.00361100 0.00783700 +Ge 10.47631000 4.94305000 16.95359000 -0.00342900 -0.00688100 -0.00007700 +Ge 9.08934000 0.72119000 18.41450000 0.00095400 -0.00275900 -0.00373700 +Ge 10.49926000 2.12494000 19.88801000 -0.00168400 -0.00032700 -0.00302800 +Ge 6.28200000 3.53620000 18.46179000 0.00069400 -0.00440500 -0.00607800 +Ge 7.68877000 4.94210000 19.92253000 -0.00146300 -0.00215700 -0.01172200 +Ge 7.67290000 2.14914000 16.97141000 0.00221800 0.00034800 -0.00089100 +Ge 2.06048000 7.75426000 16.98385000 -0.00019000 -0.00178400 -0.00201500 +Ge 4.88146000 10.54341000 22.85141000 0.00060200 -0.00092200 0.00506100 +Ge 4.87522000 7.73710000 25.80127000 0.00066900 0.00070400 0.00134300 +Ge 2.07202000 10.54348000 14.01868000 0.00286100 -0.00115200 0.00503600 +Ge 0.64578000 3.54538000 12.63224000 -0.00488300 0.01016100 0.00131900 +Ge 10.46221000 10.51500000 11.26357000 0.00352200 -0.00380300 -0.00757300 +Ge 6.27334000 0.72370000 9.87156000 0.00217600 0.00501800 0.00758600 +Ge 7.73124000 7.72027000 11.24409000 0.00323500 0.00086500 -0.00763000 +Ge 3.47820000 6.33070000 12.59300000 -0.00486700 0.00354900 0.00147600 +Ge 7.68404000 10.54562000 25.80133000 0.00016000 0.00137300 -0.00057600 +Ge 2.06840000 4.94564000 14.07912000 -0.00110700 -0.00476900 0.00925700 +Ge 6.26523000 9.17346000 12.62104000 -0.00739100 0.00373000 0.00491200 +Ge 7.69671000 10.58538000 14.05747000 -0.00154300 -0.00518200 0.00869600 +Ge 0.68223000 0.70087000 9.82515000 0.00246200 0.00129100 -0.01067300 +Ge 10.45696000 2.10414000 14.05160000 -0.00358100 0.00419700 0.00527200 +Ge 4.88829000 7.72760000 14.07061000 0.00096900 -0.00175800 0.00721000 +Ge 2.13393000 2.13106000 11.23847000 0.00409700 -0.00344200 -0.00638300 +Ge 0.65598000 6.35219000 9.86425000 0.00093600 0.00143400 0.00860900 +Ge 3.47275000 6.33486000 24.32555000 -0.00153800 -0.00003700 0.00488800 +Ge 6.28009000 9.14268000 24.32839000 -0.00243100 -0.00013400 0.00508300 +Ge 9.08942000 6.33337000 24.31675000 -0.00059000 -0.00325700 0.00238800 +Ge 0.66672000 9.14314000 24.31745000 0.00153200 -0.00258900 -0.00032200 +Ge 2.06905000 10.54424000 25.79568000 -0.00002500 0.00010000 -0.00205700 +Ge 6.28607000 0.71639000 21.37922000 -0.00040500 -0.00157900 -0.00145900 +Ge 7.69101000 2.12284000 22.84788000 -0.00069200 -0.00197900 0.00343600 +Ge 9.09853000 3.52495000 21.37441000 -0.00163700 -0.00099400 -0.00084200 +Ge 10.49919000 4.92822000 22.85030000 0.00040400 -0.00164400 0.00474500 +Ge 10.49249000 7.73610000 25.79399000 0.00246500 0.00141000 -0.00465100 +Ge 9.08855000 0.71867000 24.32443000 -0.00186700 0.00056000 0.00429700 +Ge 6.28155000 3.52683000 24.31571000 0.00055200 -0.00232200 0.00071000 +Ge 7.68501000 4.92850000 25.79337000 -0.00062100 -0.00032800 -0.00195900 +Ge 6.27859000 6.34683000 21.38183000 0.00137400 -0.00390800 -0.00119000 +Ge 7.68386000 7.74564000 22.85441000 -0.00216700 -0.00040900 0.00687800 +Ge 9.08680000 9.14952000 21.38174000 -0.00039300 -0.00472500 -0.00279000 +Ge 10.49247000 10.55099000 22.85184000 -0.00186400 0.00009500 0.00603500 +Ge 10.49143000 2.12066000 25.80027000 0.00072200 0.00021700 0.00212000 +Ge 0.64247000 6.37607000 15.50375000 0.00413700 -0.00712600 -0.00325700 +Ge 9.07348000 3.53184000 9.87674000 0.00094300 -0.00015100 0.00382100 +Ge 0.66941000 3.53723000 18.41145000 -0.00017100 -0.00536100 -0.00199300 +Ge 4.87649000 2.12596000 19.92067000 0.00030800 -0.00151800 -0.00963900 +Ge 3.47438000 0.72487000 18.44586000 -0.00293800 -0.00347600 -0.00222200 +Ge 4.89862000 4.91392000 16.95141000 -0.00241900 -0.00078600 0.00367400 +Ge 3.51374000 3.49422000 15.46845000 -0.00979300 0.00286200 0.00407800 +Ge 2.08514000 2.12370000 16.95433000 -0.00168000 -0.00121400 0.00327800 +Ge 0.66821000 0.71456000 15.50117000 -0.00160200 -0.00172300 0.00841900 +Ge 2.07388000 4.93378000 19.89626000 -0.00285500 -0.00068700 -0.00581600 +Si 9.11081000 6.31377000 12.68115000 0.00551600 -0.00284200 0.00562500 +Si 3.51604000 3.54435000 9.83239000 0.00286900 0.00327700 -0.00637900 +Si 7.66985000 2.12928000 11.29860000 -0.00739000 0.00428300 0.00679300 +Si 2.06285000 7.78470000 11.24101000 0.00171200 0.00666800 -0.00098100 +Si 0.65762000 9.09689000 12.64626000 0.01210100 -0.01137600 0.00408100 +Si 4.82456000 10.55319000 11.23858000 -0.00546700 -0.00422200 -0.00245400 +Si 10.50457000 7.71926000 14.02180000 -0.00368200 0.00080500 -0.00222400 +Si 7.68226000 4.92679000 14.00720000 0.00232400 0.00066000 0.00638700 +Si 7.68163000 2.12048000 0.44006000 0.00101500 0.00314300 -0.00081700 +Si 2.06625000 10.54189000 3.12016000 0.00248000 0.00144500 0.00205200 +Si 6.27840000 0.71738000 27.20229000 -0.00003900 0.00229000 -0.00266400 +Si 6.28343000 3.52482000 12.65220000 0.00168100 -0.00774200 -0.00173400 +Si 9.08451000 3.52318000 27.20140000 -0.00162400 0.00171800 -0.00094700 +Si 10.48804000 4.92728000 0.43782000 0.00211200 0.00382000 -0.00048000 +Si 9.08737000 0.71404000 1.77641000 0.00068000 0.00069800 -0.00370900 +Si 10.49127000 2.11812000 3.11438000 0.00019000 0.00554900 0.00183300 +Si 9.06087000 0.73831000 12.62875000 -0.01016500 0.00972700 -0.00177700 +Si 10.46442000 4.96419000 11.27367000 -0.00021600 -0.00030900 0.00246700 +Si 9.09110000 9.13030000 9.81289000 -0.00112100 0.00000000 -0.00986400 +Si 3.52628000 0.72266000 12.64776000 0.00849300 0.00004100 0.00747500 +Si 2.06847000 2.11765000 0.43623000 0.00219200 0.00188100 -0.00153600 +Si 3.47299000 3.52250000 27.20167000 0.00229800 -0.00092800 -0.00279100 +Si 4.87697000 4.92611000 0.43932000 0.00321800 0.00224500 -0.00190800 +Si 3.47078000 0.71660000 1.78186000 -0.00105700 0.00116000 -0.00488200 +Si 4.87291000 2.12069000 3.12315000 0.00146400 0.00136600 -0.00079100 +Si 0.66241000 3.52129000 1.77287000 0.00260400 0.00222900 -0.00327300 +Si 2.06616000 4.92158000 3.11186000 0.00069100 0.00472500 0.00486300 +Si 0.66126000 6.33309000 27.20210000 -0.00025400 0.00155600 -0.00234500 +Si 2.06396000 7.73570000 0.44050000 0.00030100 0.00475500 -0.00068600 +Si 3.46849000 9.13947000 27.20377000 -0.00095000 0.00076100 -0.00182700 +Si 4.87306000 10.54491000 0.43864000 0.00151800 0.00319300 -0.00126400 +Si 3.46972000 6.32961000 1.77686000 0.00008300 0.00019700 -0.00403100 +Si 4.87262000 7.73582000 3.11325000 0.00010200 0.00427500 0.00295000 +Si 0.65973000 9.13854000 1.78295000 0.00088000 0.00234000 -0.00379700 +Si 4.89938000 2.12384000 14.01374000 -0.00808800 -0.00061300 0.00008100 +Si 4.89016000 4.86992000 11.24361000 0.00037900 -0.00443900 -0.00431300 +Si 6.27867000 3.52254000 1.78400000 0.00019200 0.00232900 -0.00592200 +Si 3.45134000 9.15742000 9.87226000 0.00557600 0.00016500 -0.00155400 +Si 7.68241000 4.92557000 3.12424000 0.00534100 -0.00012900 0.00042800 +Si 10.49090000 10.54085000 0.43773000 0.00358000 0.00138900 -0.00135600 +Si 7.68224000 7.73176000 0.43578000 0.00276300 0.00250900 -0.00121500 +Si 6.28165000 0.70904000 4.44861000 -0.00242600 -0.00170700 0.00248300 +Si 7.68482000 2.10710000 5.78728000 -0.00130400 0.00873200 0.00353400 +Si 9.09183000 3.51933000 4.46016000 0.00199900 0.00174800 0.00230400 +Si 10.49864000 4.92678000 5.79803000 -0.00189000 -0.00091700 0.00195300 +Si 9.08668000 0.71202000 7.14065000 -0.00289200 0.00389600 -0.00781900 +Si 10.48833000 2.12449000 8.46740000 0.00431900 -0.00510300 -0.00176300 +Si 6.27912000 3.51818000 7.11089000 0.00169600 -0.00144400 0.00586500 +Si 2.09442000 10.50981000 8.45706000 -0.00411700 0.00414200 0.00140900 +Si 7.67843000 4.91865000 8.43755000 -0.00540900 0.00248800 0.00155700 +Si 7.66778000 7.73601000 5.80041000 0.00430500 0.00398300 0.00443000 +Si 9.07937000 9.13880000 4.46269000 0.00247400 0.00124100 -0.00174800 +Si 10.49126000 10.54560000 5.79407000 -0.00120700 -0.00363200 0.00687900 +Si 9.08402000 6.33303000 7.12401000 0.00383300 -0.00208200 0.00403200 +Si 10.47410000 7.75391000 8.45460000 -0.00999000 0.01136800 0.00224400 +Si 6.26698000 9.13804000 7.15537000 0.00339000 0.00729700 -0.01059500 +Si 7.69480000 10.52741000 8.48366000 0.00960600 -0.01063900 0.00101200 +Si 6.27285000 6.33379000 4.45409000 0.00341200 0.00209200 -0.00255100 +Si 0.66735000 9.13376000 7.11960000 0.00373500 0.00053600 -0.00278200 +Si 4.83428000 7.76462000 8.50384000 0.01038700 -0.00612800 -0.00934400 +Si 3.46406000 6.34070000 7.14822000 -0.00440200 0.00510500 -0.01036800 +Si 9.08713000 9.13678000 27.20090000 0.00149700 -0.00130400 -0.00223900 +Si 9.08307000 6.32870000 1.78059000 0.00083700 0.00304900 -0.00491100 +Si 10.48336000 7.73298000 3.12087000 0.00254400 0.00459700 0.00093400 +Si 6.27767000 9.13659000 1.77347000 0.00225200 0.00073900 -0.00289600 +Si 7.68245000 10.53808000 3.11142000 0.00297700 0.00124800 0.00442700 +Si 0.66324000 0.71840000 4.45447000 -0.00000600 0.00203600 0.00017700 +Si 2.06474000 2.11689000 5.80092000 0.00342400 0.00488800 0.00448600 +Si 3.46697000 3.52588000 4.46306000 0.00011500 0.00094900 -0.00420200 +Si 4.86983000 4.93793000 5.79776000 -0.00178300 -0.00278100 0.00696000 +Si 3.47827000 0.71554000 7.13551000 0.00298200 0.00131600 -0.00427300 +Si 4.87001000 2.14312000 8.46358000 -0.01065400 0.01279500 0.00099300 +Si 0.67231000 3.52794000 7.14769000 -0.00085800 -0.00018700 -0.00819400 +Si 2.08990000 4.91783000 8.49421000 0.01326000 -0.01467300 -0.00266800 +Si 0.66182000 6.32500000 4.44620000 0.00525900 0.00764700 0.00425400 +Si 2.06358000 7.72488000 5.78504000 0.00226700 0.00544300 0.00893400 +Si 3.47219000 9.13755000 4.45822000 -0.00093500 0.00120800 0.00713200 +Si 4.88031000 10.54320000 5.79659000 -0.00191800 0.00032300 0.00516300 +Si 6.27890000 6.32839000 27.19947000 0.00222900 -0.00086300 0.00002300 +Si 0.66450000 0.71448000 27.19987000 0.00171000 -0.00108700 0.00034000 +160 +Lattice="11.231114333 -0.001316539 -5.3177e-05 -0.00131646 11.231060092 -0.000511156 -0.000133283 -0.001108614 28.098243147" Properties=species:S:1:pos:R:3:forces:R:3 magmom=0.0 stress="1.6290338818555303e-06 4.010169613379993e-05 -4.837169572559526e-06 4.010169613379993e-05 1.8037961373802617e-06 3.445313037487558e-06 -4.837169572559526e-06 3.445313037487558e-06 2.1439583847408993e-05" free_energy=-790.42321603 energy=-790.42321603 pbc="T T T" +Ge 2.07394000 10.55704000 19.92443000 -0.00460500 -0.00344300 -0.00808900 +Ge 9.09252000 6.34171000 18.44713000 0.00074000 -0.00298200 -0.00515700 +Ge 10.49507000 7.74086000 19.92265000 0.00016800 -0.00182900 -0.00814000 +Ge 6.29709000 9.14691000 18.40935000 -0.00241000 -0.00395700 -0.00254000 +Ge 7.68946000 10.55018000 19.89694000 -0.00188500 -0.00241100 -0.00080100 +Ge 0.66379000 0.73185000 21.38268000 0.00123100 -0.00439500 -0.00328000 +Ge 2.06858000 2.12967000 22.85680000 -0.00272900 -0.00146700 0.00854400 +Ge 10.50063000 10.53020000 16.96266000 0.00331700 -0.00050800 0.00765700 +Ge 3.46905000 3.53249000 21.38254000 -0.00071100 -0.00209400 -0.00169900 +Ge 3.47433000 0.71765000 24.31935000 0.00030400 -0.00139200 -0.00104400 +Ge 4.87848000 2.12246000 25.79437000 0.00094100 -0.00108800 -0.00173400 +Ge 0.66533000 3.52879000 24.32903000 -0.00080600 -0.00013300 0.00313600 +Ge 2.06970000 4.93126000 25.80245000 -0.00013400 0.00071100 0.00205500 +Ge 0.67496000 6.33453000 21.38047000 -0.00406200 -0.00169600 -0.00215100 +Ge 2.07773000 7.74040000 22.84954000 -0.00161000 -0.00354700 0.00645700 +Ge 4.87581000 4.93713000 22.85053000 -0.00078500 -0.00016400 0.00736600 +Ge 3.48523000 9.13928000 21.37320000 -0.00493800 0.00087900 -0.00004400 +Ge 9.12963000 9.11997000 15.45901000 -0.00535400 0.00457200 0.00430700 +Ge 6.32741000 6.29777000 15.48003000 -0.00860200 0.00651400 0.00177700 +Ge 3.46920000 9.14631000 15.51418000 0.00360100 -0.00821100 -0.00134900 +Ge 4.87619000 10.56420000 16.96448000 -0.00313700 -0.00316100 -0.00018500 +Ge 3.48316000 6.32795000 18.41597000 -0.00353000 -0.00082500 -0.00607600 +Ge 4.88770000 7.74165000 19.88469000 -0.00233600 -0.00379100 0.00097800 +Ge 0.66689000 9.15309000 18.46252000 -0.00178900 -0.00335200 -0.00681200 +Ge 6.25830000 6.30126000 9.84110000 0.00032100 -0.00542400 -0.00680900 +Ge 7.71182000 7.73381000 16.94360000 -0.00884100 -0.00476400 0.00802800 +Ge 6.25994000 0.76407000 15.49572000 0.00031800 -0.00435100 -0.00817100 +Ge 9.04836000 3.55817000 15.47630000 0.00096100 -0.00444900 0.00492800 +Ge 10.47666000 4.94336000 16.95453000 -0.00333400 -0.00728300 0.00117200 +Ge 9.08944000 0.72124000 18.41519000 0.00045400 -0.00232100 -0.00605500 +Ge 10.49930000 2.12513000 19.88815000 -0.00047600 -0.00097000 0.00027700 +Ge 6.28217000 3.53647000 18.46263000 0.00090000 -0.00491400 -0.00711300 +Ge 7.68901000 4.94254000 19.92296000 -0.00140000 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0.01130700 +Si 3.41819000 9.00832000 4.11061000 0.00567000 0.00388600 0.01192100 +Si 4.81163000 10.39378000 5.32954000 -0.00669900 0.00405700 0.04601100 +Si 6.19487000 6.24520000 25.06650000 0.00481400 0.00358600 0.01339400 +Si 0.65480000 0.70483000 25.06601000 0.00302400 0.00252300 0.01160500 +160 +Lattice="11.230102406 -0.003198899 0.0 -0.003198899 11.230102406 0.0 0.0 0.0 28.110474517" Properties=species:S:1:pos:R:3:forces:R:3 magmom=-0.0006877 stress="3.792340944886668e-05 -0.00011403861323901302 2.952233816542781e-06 -0.00011403861323901302 4.070712251901061e-05 4.691742409926445e-05 2.952233816542781e-06 4.691742409926445e-05 0.00031641330513665177" free_energy=-790.42825289 energy=-790.42825289 pbc="T T T" +Ge 2.07171000 10.55629000 19.93295000 -0.00396500 -0.00355600 -0.00071500 +Ge 9.09072000 6.34008000 18.45516000 0.00101600 -0.00309400 -0.00692400 +Ge 10.49283000 7.73903000 19.93105000 -0.00136600 -0.00246300 -0.00072000 +Ge 6.29479000 9.14542000 18.41764000 -0.00377400 -0.00151000 -0.00101400 +Ge 7.68685000 10.54849000 19.90579000 -0.00124100 -0.00261200 0.00257400 +Ge 0.66371000 0.73223000 21.39171000 0.00089600 -0.00313500 -0.00255900 +Ge 2.06792000 2.12995000 22.86724000 -0.00259500 -0.00203800 0.00443100 +Ge 10.49812000 10.52805000 16.97113000 0.00007600 -0.00095200 0.00500800 +Ge 3.46809000 3.53227000 21.39174000 0.00044600 -0.00181400 -0.00216500 +Ge 3.47402000 0.71780000 24.32973000 0.00054100 -0.00054300 -0.00162600 +Ge 4.87789000 2.12241000 25.80528000 -0.00033600 -0.00098600 0.00133500 +Ge 0.66470000 3.52934000 24.33990000 0.00024600 -0.00027900 0.00141600 +Ge 2.06882000 4.93158000 25.81386000 -0.00087500 0.00001100 0.00493900 +Ge 0.67366000 6.33451000 21.38973000 -0.00229700 -0.00090500 -0.00303700 +Ge 2.07627000 7.74001000 22.85994000 -0.00223200 -0.00355300 0.00359600 +Ge 4.87449000 4.93675000 22.86099000 -0.00180600 -0.00099100 0.00453200 +Ge 3.48318000 9.13871000 21.38268000 -0.00277200 0.00053200 -0.00127300 +Ge 9.12685000 9.11848000 15.46695000 -0.00123900 -0.00161300 0.00294100 +Ge 6.32531000 6.29701000 15.48744000 -0.00394700 0.00000800 -0.00041300 +Ge 3.46750000 9.14497000 15.52157000 0.00174000 -0.00364900 -0.00211700 +Ge 4.87375000 10.56282000 16.97247000 -0.00164600 -0.00218700 0.00040200 +Ge 3.48156000 6.32741000 18.42394000 -0.00237400 -0.00041000 -0.00383700 +Ge 4.88587000 7.74057000 19.89358000 -0.00377800 -0.00315500 0.00543900 +Ge 0.66520000 9.15264000 18.47060000 0.00039400 -0.00418200 -0.00742100 +Ge 6.25684000 6.29991000 9.84556000 0.00040600 -0.00256600 -0.00452300 +Ge 7.70917000 7.73204000 16.95200000 -0.00418900 -0.00240000 0.00538000 +Ge 6.25933000 0.76309000 15.50234000 -0.00186500 0.00074100 -0.00396500 +Ge 9.04704000 3.55654000 15.48391000 -0.00103600 -0.00089400 -0.00052800 +Ge 10.47469000 4.94125000 16.96240000 0.00063800 -0.00312300 0.00102800 +Ge 9.08856000 0.72007000 18.42290000 -0.00007200 -0.00081500 -0.00289400 +Ge 10.49794000 2.12376000 19.89676000 -0.00145600 -0.00224500 0.00432100 +Ge 6.28111000 3.53547000 18.47047000 0.00083900 -0.00354100 -0.00794800 +Ge 7.68743000 4.94143000 19.93115000 -0.00145600 -0.00267400 -0.00144800 +Ge 7.67205000 2.14836000 16.98003000 -0.00150600 -0.00436100 -0.00027400 +Ge 2.05911000 7.75375000 16.99264000 -0.00291000 -0.00259700 -0.00182600 +Ge 4.87988000 10.54279000 22.86206000 -0.00128400 -0.00113600 0.00423200 +Ge 4.87406000 7.73714000 25.81336000 -0.00085600 -0.00068100 0.00608000 +Ge 2.07054000 10.54282000 14.02718000 0.00208100 -0.00008700 0.00598800 +Ge 0.64481000 3.54623000 12.63943000 0.00252600 0.00036600 -0.00211400 +Ge 10.46074000 10.51298000 11.27020000 0.00072600 0.00034300 0.00010100 +Ge 6.27314000 0.72377000 9.87767000 -0.00076900 0.00128700 -0.00532600 +Ge 7.73027000 7.71982000 11.25027000 -0.00055100 -0.00029000 0.00233300 +Ge 3.47654000 6.33055000 12.60059000 -0.00005200 -0.00118000 -0.00133200 +Ge 7.68238000 10.54527000 25.81340000 -0.00107500 0.00015000 0.00472100 +Ge 2.06738000 4.94505000 14.08789000 -0.00073500 -0.00078300 0.00088300 +Ge 6.26318000 9.17289000 12.62897000 -0.00137400 -0.00112800 -0.00219000 +Ge 7.69517000 10.58386000 14.06610000 -0.00230700 -0.00033300 0.00202300 +Ge 0.68169000 0.70152000 9.83026000 0.00418500 0.00029200 -0.00828100 +Ge 10.45571000 2.10338000 14.05961000 -0.00131000 0.00056700 0.00333000 +Ge 4.88703000 7.72671000 14.07913000 -0.00241400 -0.00089600 0.00263500 +Ge 2.13377000 2.13065000 11.24458000 0.00118600 0.00184500 0.00148500 +Ge 0.65532000 6.35212000 9.87067000 0.00257500 0.00091900 -0.00630100 +Ge 3.47162000 6.33513000 24.33703000 0.00139400 0.00026300 0.00071400 +Ge 6.27834000 9.14246000 24.34014000 0.00015100 -0.00001500 0.00109800 +Ge 9.08811000 6.33250000 24.32777000 0.00070400 -0.00081100 -0.00089000 +Ge 0.66583000 9.14324000 24.32829000 0.00144800 0.00011100 -0.00296000 +Ge 2.06771000 10.54432000 25.80735000 -0.00101700 -0.00060400 0.00254500 +Ge 6.28555000 0.71597000 21.38841000 -0.00085200 -0.00038400 -0.00251100 +Ge 7.69023000 2.12232000 22.85792000 -0.00111900 -0.00190800 0.00385600 +Ge 9.09743000 3.52413000 21.38377000 -0.00165200 0.00074600 -0.00179300 +Ge 10.49795000 4.92715000 22.86070000 -0.00159100 -0.00200900 0.00505800 +Ge 10.49122000 7.73545000 25.80519000 -0.00006500 -0.00056300 0.00134500 +Ge 9.08772000 0.71860000 24.33561000 0.00079800 0.00085700 0.00068000 +Ge 6.28086000 3.52656000 24.32637000 0.00101400 -0.00043100 -0.00236600 +Ge 7.68393000 4.92821000 25.80471000 -0.00147200 -0.00105100 0.00304900 +Ge 6.27735000 6.34618000 21.39176000 0.00222500 -0.00359300 -0.00203900 +Ge 7.68208000 7.74518000 22.86544000 -0.00207800 -0.00177000 0.00533900 +Ge 9.08475000 9.14835000 21.39146000 0.00124000 -0.00355000 -0.00222400 +Ge 10.49014000 10.54992000 22.86285000 -0.00225200 -0.00127100 0.00384800 +Ge 10.49063000 2.12028000 25.81214000 -0.00123900 -0.00037300 0.00655900 +Ge 0.64145000 6.37564000 15.51202000 -0.00132300 -0.00362000 -0.00404000 +Ge 9.07281000 3.53068000 9.88234000 -0.00070100 0.00018300 -0.00189300 +Ge 0.66870000 3.53664000 18.42016000 -0.00123100 -0.00178300 -0.00293100 +Ge 4.87576000 2.12574000 19.92922000 -0.00151000 -0.00215400 0.00015400 +Ge 3.47376000 0.72459000 18.45462000 -0.00028300 -0.00308300 -0.00533500 +Ge 4.89747000 4.91342000 16.96044000 -0.00335900 -0.00184100 0.00226600 +Ge 3.51243000 3.49396000 15.47728000 -0.00328000 -0.00027900 -0.00012000 +Ge 2.08453000 2.12342000 16.96311000 -0.00196700 -0.00248300 0.00380900 +Ge 0.66773000 0.71460000 15.50991000 -0.00089200 -0.00029000 -0.00210800 +Ge 2.07267000 4.93354000 19.90480000 -0.00278400 -0.00132900 0.00212800 +Si 9.10968000 6.31247000 12.68893000 0.00040400 -0.00027000 -0.00389600 +Si 3.51538000 3.54442000 9.83759000 0.00302700 0.00038800 -0.00165300 +Si 7.66849000 2.12924000 11.30536000 -0.00187900 0.00248000 0.00287500 +Si 2.06218000 7.78485000 11.24717000 0.00464000 0.00224300 0.00019500 +Si 0.65751000 9.09548000 12.65403000 0.00292900 0.00024900 -0.00157800 +Si 4.82278000 10.55220000 11.24506000 -0.00242300 -0.00030200 0.00306000 +Si 10.50232000 7.71821000 14.02979000 -0.00050100 -0.00036200 0.00596100 +Si 7.68151000 4.92558000 14.01549000 -0.00353900 0.00082400 0.00676200 +Si 7.68102000 2.11991000 0.43995000 -0.00011000 0.00054400 -0.00005700 +Si 2.06530000 10.54157000 3.12184000 0.00016700 0.00156400 0.00410500 +Si 6.27811000 0.71811000 27.21445000 0.00158500 0.00227000 -0.00421900 +Si 6.28227000 3.52385000 12.65937000 -0.00138700 0.00053200 -0.00000900 +Si 9.08353000 3.52330000 27.21382000 0.00177100 0.00246100 -0.00273200 +Si 10.48697000 4.92622000 0.43786000 0.00092500 0.00176600 -0.00005400 +Si 9.08702000 0.71327000 1.77672000 0.00184700 0.00220600 -0.00377400 +Si 10.49070000 2.11752000 3.11561000 0.00017000 0.00191800 0.00196300 +Si 9.05953000 0.73832000 12.63539000 -0.00258400 -0.00095700 -0.00043100 +Si 10.46297000 4.96300000 11.28021000 -0.00101800 0.00192500 0.00429700 +Si 9.08953000 9.12945000 9.81802000 0.00059400 -0.00021300 -0.00320000 +Si 3.52654000 0.72228000 12.65549000 0.00034900 -0.00174200 -0.00421500 +Si 2.06856000 2.11749000 0.43595000 -0.00015100 0.00177200 -0.00011300 +Si 3.47290000 3.52295000 27.21385000 0.00317800 0.00080300 -0.00547800 +Si 4.87651000 4.92543000 0.43919000 -0.00035000 0.00190100 -0.00054400 +Si 3.47075000 0.71661000 1.78227000 0.00135700 0.00082200 -0.00528300 +Si 4.87270000 2.12061000 3.12435000 0.00042000 -0.00052400 -0.00026300 +Si 0.66247000 3.52151000 1.77326000 0.00231500 0.00393600 -0.00331400 +Si 2.06582000 4.92178000 3.11350000 -0.00085600 0.00444900 0.00345300 +Si 0.66056000 6.33409000 27.21453000 0.00189600 0.00267100 -0.00417600 +Si 2.06295000 7.73553000 0.44064000 -0.00039000 0.00116200 0.00012600 +Si 3.46723000 9.13986000 27.21646000 0.00174700 0.00224000 -0.00354100 +Si 4.87168000 10.54420000 0.43884000 0.00073400 0.00113700 -0.00022700 +Si 3.46901000 6.32911000 1.77737000 0.00115500 0.00287500 -0.00416500 +Si 4.87162000 7.73553000 3.11476000 -0.00106000 0.00207500 0.00364000 +Si 0.65883000 9.13844000 1.78378000 0.00289200 0.00293600 -0.00392900 +Si 4.89824000 2.12317000 14.02172000 -0.00275100 0.00321100 0.00523500 +Si 4.88910000 4.86962000 11.24969000 0.00041200 -0.00149700 0.00189300 +Si 6.27811000 3.52211000 1.78449000 0.00260600 0.00184700 -0.00497000 +Si 3.45068000 9.15705000 9.87745000 0.00327900 -0.00217400 -0.00987600 +Si 7.68196000 4.92474000 3.12567000 0.00219600 0.00117400 0.00054800 +Si 10.48935000 10.53910000 0.43792000 0.00002100 0.00113900 0.00025100 +Si 7.68129000 7.73062000 0.43581000 -0.00006600 0.00163200 0.00008200 +Si 6.28131000 0.70876000 4.45062000 0.00007400 0.00106100 0.00097500 +Si 7.68430000 2.10737000 5.78999000 -0.00471100 0.00329300 0.00475100 +Si 9.09136000 3.51868000 4.46230000 0.00110500 0.00195100 -0.00151800 +Si 10.49742000 4.92594000 5.80070000 0.00132300 0.00367100 0.00458600 +Si 9.08591000 0.71166000 7.14339000 -0.00081700 0.00100100 -0.00264300 +Si 10.48798000 2.12338000 8.47119000 -0.00123600 -0.00044700 -0.00001400 +Si 6.27876000 3.51775000 7.11523000 -0.00153100 0.00205900 0.00210000 +Si 2.09266000 10.51051000 8.46232000 0.00368600 -0.00165400 0.00001400 +Si 7.67732000 4.91828000 8.44264000 -0.00011000 -0.00053500 0.00305400 +Si 7.66696000 7.73548000 5.80334000 0.00417600 -0.00064600 0.00449100 +Si 9.07818000 9.13784000 4.46490000 0.00307100 0.00065600 -0.00140400 +Si 10.48952000 10.54409000 5.79744000 0.00057900 0.00060400 0.00446200 +Si 9.08311000 6.33208000 7.12816000 0.00101200 0.00039400 0.00185300 +Si 10.47213000 7.75348000 8.45976000 0.00105600 0.00115100 0.00167500 +Si 6.26599000 9.13778000 7.15828000 0.00427400 0.00375800 -0.00449200 +Si 7.69369000 10.52585000 8.48852000 0.00080800 0.00301000 0.00031300 +Si 6.27221000 6.33335000 4.45587000 0.00235500 0.00012200 0.00096500 +Si 0.66656000 9.13412000 7.12373000 0.00063200 0.00082300 0.00074800 +Si 4.83413000 7.76360000 8.50741000 0.00350300 0.00030800 -0.00395600 +Si 3.46303000 6.34083000 7.15090000 0.00036500 -0.00042300 -0.00238000 +Si 9.08593000 9.13616000 27.21337000 0.00305300 0.00122000 -0.00530900 +Si 9.08202000 6.32779000 1.78131000 0.00357200 0.00256900 -0.00472200 +Si 10.48213000 7.73206000 3.12248000 0.00213100 0.00184500 0.00133300 +Si 6.27666000 9.13570000 1.77418000 0.00177700 0.00283900 -0.00324000 +Si 7.68116000 10.53708000 3.11332000 0.00043900 0.00169600 0.00340000 +Si 0.66351000 0.71897000 4.45625000 0.00015400 0.00159700 0.00168100 +Si 2.06488000 2.11762000 5.80369000 0.00100400 0.00003300 0.00183400 +Si 3.46667000 3.52586000 4.46479000 0.00218600 0.00150500 -0.00304000 +Si 4.86923000 4.93736000 5.80076000 0.00152700 -0.00008700 0.00467300 +Si 3.47836000 0.71590000 7.13869000 0.00026000 0.00234900 0.00011300 +Si 4.86894000 2.14379000 8.46829000 -0.00150500 0.00149200 0.00286300 +Si 0.67208000 3.52862000 7.15049000 0.00038100 -0.00185600 -0.00271700 +Si 2.09029000 4.91716000 8.49845000 0.00014600 -0.00137100 -0.00090100 +Si 0.66168000 6.32574000 4.44858000 0.00204000 0.00539300 0.00294400 +Si 2.06271000 7.72545000 5.78864000 -0.00050700 0.00380600 0.00614800 +Si 3.47104000 9.13721000 4.46100000 0.00078500 0.00181700 0.00142300 +Si 4.87883000 10.54267000 5.79983000 -0.00175500 0.00266100 0.00512700 +Si 6.27821000 6.32832000 27.21209000 0.00312400 0.00155900 -0.00389100 +Si 0.66482000 0.71540000 27.21224000 0.00266200 0.00100000 -0.00366700 +160 +Lattice="11.229646788 -0.001829812 -3.5248e-05 -0.001829821 11.229613336 -0.000563229 -8.8631e-05 -0.001409863 28.100966982" Properties=species:S:1:pos:R:3:forces:R:3 magmom=-0.0003738 stress="-0.00010312845528696906 6.146638187169832e-05 -2.77747156101805e-06 6.146638187169832e-05 -0.00010187391195266653 -1.806292741030615e-05 -2.77747156101805e-06 -1.806292741030615e-05 2.3131032820523357e-05" free_energy=-790.42854794 energy=-790.42854794 pbc="T T T" +Ge 2.07265000 10.55491000 19.92564000 -0.00154700 -0.00314800 -0.00533400 +Ge 9.09111000 6.33984000 18.44824000 -0.00075300 -0.00313300 -0.00055400 +Ge 10.49322000 7.73885000 19.92385000 -0.00001000 -0.00224200 -0.00532000 +Ge 6.29541000 9.14479000 18.41088000 -0.00479600 -0.00189600 0.00415100 +Ge 7.68771000 10.54785000 19.89863000 0.00024400 -0.00224200 -0.00195000 +Ge 0.66375000 0.73105000 21.38431000 -0.00127000 -0.00305200 0.00251900 +Ge 2.06789000 2.12887000 22.85960000 -0.00054900 -0.00135800 -0.00098700 +Ge 10.49893000 10.52798000 16.96507000 0.00091100 -0.00036600 -0.00085600 +Ge 3.46833000 3.53138000 21.38421000 -0.00174600 -0.00184400 0.00263200 +Ge 3.47392000 0.71695000 24.32138000 -0.00128800 -0.00087800 0.00286600 +Ge 4.87785000 2.12157000 25.79649000 0.00139700 -0.00037500 -0.00385700 +Ge 0.66504000 3.52803000 24.33156000 -0.00148900 -0.00082500 0.00551300 +Ge 2.06921000 4.93032000 25.80511000 0.00114500 0.00036200 -0.00092100 +Ge 0.67423000 6.33320000 21.38203000 -0.00352200 -0.00171500 0.00216300 +Ge 2.07695000 7.73861000 22.85199000 -0.00025100 -0.00271100 -0.00162500 +Ge 4.87474000 4.93593000 22.85321000 0.00004700 -0.00088100 -0.00096700 +Ge 3.48396000 9.13769000 21.37492000 -0.00393900 -0.00041200 0.00359000 +Ge 9.12748000 9.11834000 15.46137000 -0.00314100 -0.00104800 0.00615100 +Ge 6.32558000 6.29674000 15.48184000 -0.00486400 0.00005700 0.00434700 +Ge 3.46851000 9.14404000 15.51575000 -0.00059300 -0.00286100 0.00261400 +Ge 4.87470000 10.56200000 16.96620000 0.00051900 -0.00195600 -0.00408700 +Ge 3.48202000 6.32661000 18.41720000 -0.00364400 -0.00082300 0.00145400 +Ge 4.88637000 7.73968000 19.88671000 -0.00209300 -0.00259500 0.00049600 +Ge 0.66625000 9.15119000 18.46354000 -0.00136800 -0.00407600 -0.00081300 +Ge 6.25734000 6.29978000 9.84168000 -0.00111400 -0.00088800 0.00095900 +Ge 7.70955000 7.73168000 16.94611000 -0.00296400 -0.00170300 0.00016600 +Ge 6.25903000 0.76308000 15.49685000 -0.00346300 -0.00045100 0.00077100 +Ge 9.04701000 3.55666000 15.47844000 -0.00236700 -0.00095700 0.00343900 +Ge 10.47485000 4.94131000 16.95643000 0.00175000 -0.00312200 -0.00357200 +Ge 9.08821000 0.72018000 18.41647000 -0.00174700 -0.00125900 0.00265400 +Ge 10.49764000 2.12384000 19.89010000 -0.00026700 -0.00144700 -0.00054700 +Ge 6.28127000 3.53498000 18.46364000 -0.00136700 -0.00345300 -0.00132300 +Ge 7.68758000 4.94102000 19.92406000 0.00026300 -0.00249500 -0.00605500 +Ge 7.67188000 2.14814000 16.97414000 0.00071500 -0.00409500 -0.00448500 +Ge 2.05978000 7.75268000 16.98641000 -0.00057000 -0.00316800 -0.00619300 +Ge 4.88083000 10.54173000 22.85398000 0.00036600 -0.00099100 -0.00115100 +Ge 4.87469000 7.73607000 25.80452000 0.00095700 0.00006300 0.00005800 +Ge 2.07179000 10.54190000 14.02219000 0.00266200 -0.00020100 -0.00002700 +Ge 0.64530000 3.54554000 12.63488000 -0.00038300 -0.00050900 0.00190700 +Ge 10.46159000 10.51325000 11.26583000 0.00236800 0.00117800 -0.00338500 +Ge 6.27290000 0.72407000 9.87402000 -0.00174400 0.00073500 0.00112500 +Ge 7.73084000 7.71985000 11.24617000 0.00014300 -0.00042800 -0.00290800 +Ge 3.47713000 6.33001000 12.59594000 -0.00080600 -0.00105800 0.00156100 +Ge 7.68322000 10.54446000 25.80435000 0.00093800 0.00049100 -0.00109100 +Ge 2.06782000 4.94434000 14.08291000 0.00082800 -0.00071900 -0.00269300 +Ge 6.26394000 9.17256000 12.62411000 -0.00236300 -0.00119100 0.00215100 +Ge 7.69599000 10.58362000 14.06089000 -0.00061900 -0.00150900 -0.00125700 +Ge 0.68192000 0.70110000 9.82650000 0.00205900 0.00032000 -0.00166800 +Ge 10.45544000 2.10388000 14.05487000 0.00003800 0.00052200 -0.00200000 +Ge 4.88761000 7.72622000 14.07409000 -0.00022300 -0.00119300 -0.00247700 +Ge 2.13396000 2.13034000 11.24073000 0.00181700 0.00081000 -0.00337700 +Ge 0.65616000 6.35148000 9.86671000 0.00135600 0.00047100 0.00037900 +Ge 3.47224000 6.33407000 24.32850000 -0.00067900 -0.00019600 0.00493300 +Ge 6.27913000 9.14161000 24.33149000 -0.00168700 -0.00041300 0.00518700 +Ge 9.08847000 6.33208000 24.31915000 -0.00119400 -0.00117900 0.00361100 +Ge 0.66691000 9.14171000 24.31946000 -0.00052100 -0.00048700 0.00177000 +Ge 2.06878000 10.54279000 25.79821000 0.00092700 -0.00020900 -0.00277000 +Ge 6.28528000 0.71561000 21.38100000 -0.00198800 -0.00117200 0.00234900 +Ge 7.69005000 2.12192000 22.85025000 0.00053700 -0.00140000 -0.00152600 +Ge 9.09734000 3.52404000 21.37624000 -0.00275100 -0.00030600 0.00289200 +Ge 10.49798000 4.92697000 22.85293000 0.00013400 -0.00151800 -0.00046000 +Ge 10.49166000 7.73507000 25.79611000 0.00166800 0.00015800 -0.00385300 +Ge 9.08740000 0.71850000 24.32735000 -0.00093300 0.00020800 0.00485200 +Ge 6.28101000 3.52593000 24.31783000 -0.00080600 -0.00081700 0.00226100 +Ge 7.68406000 4.92759000 25.79586000 0.00061900 -0.00060100 -0.00235100 +Ge 6.27791000 6.34543000 21.38409000 -0.00016100 -0.00329000 0.00274100 +Ge 7.68254000 7.74455000 22.85755000 -0.00010500 -0.00137400 -0.00020900 +Ge 9.08549000 9.14782000 21.38363000 -0.00104500 -0.00327600 0.00265900 +Ge 10.49082000 10.54954000 22.85474000 -0.00051700 -0.00091500 -0.00133300 +Ge 10.49033000 2.12016000 25.80359000 0.00066900 0.00016200 0.00049800 +Ge 0.64209000 6.37449000 15.50626000 -0.00229300 -0.00361600 0.00076900 +Ge 9.07280000 3.53115000 9.87870000 -0.00053200 0.00010900 0.00311700 +Ge 0.66899000 3.53556000 18.41361000 -0.00245200 -0.00236100 0.00268600 +Ge 4.87568000 2.12514000 19.92237000 0.00012600 -0.00165000 -0.00461800 +Ge 3.47363000 0.72391000 18.44807000 -0.00197800 -0.00330800 0.00084600 +Ge 4.89766000 4.91286000 16.95455000 -0.00202800 -0.00125300 -0.00205200 +Ge 3.51251000 3.49345000 15.47186000 -0.00478900 -0.00034300 0.00409800 +Ge 2.08455000 2.12261000 16.95745000 -0.00100100 -0.00201500 -0.00128300 +Ge 0.66770000 0.71386000 15.50452000 -0.00216700 -0.00070800 0.00280800 +Ge 2.07299000 4.93252000 19.89792000 -0.00089700 -0.00133600 -0.00237700 +Si 9.11006000 6.31265000 12.68411000 -0.00199100 0.00038200 0.00372200 +Si 3.51578000 3.54422000 9.83399000 0.00008300 0.00099800 0.00240000 +Si 7.66831000 2.12964000 11.30155000 -0.00099200 0.00120200 -0.00164800 +Si 2.06323000 7.78431000 11.24298000 0.00435200 0.00110100 -0.00452200 +Si 0.65869000 9.09454000 12.64922000 0.00108100 0.00036200 0.00315100 +Si 4.82372000 10.55175000 11.24086000 0.00011200 -0.00107300 -0.00425200 +Si 10.50276000 7.71843000 14.02492000 0.00012600 0.00019000 -0.00081800 +Si 7.68158000 4.92564000 14.01081000 -0.00109900 0.00109800 0.00017300 +Si 7.68096000 2.12076000 0.43967000 0.00182200 0.00131100 -0.00405100 +Si 2.06650000 10.54128000 3.12045000 0.00164700 0.00213600 -0.00059100 +Si 6.27793000 0.71759000 27.20499000 -0.00032500 0.00162600 0.00104100 +Si 6.28234000 3.52386000 12.65489000 -0.00204000 0.00085000 0.00465200 +Si 9.08359000 3.52300000 27.20428000 -0.00031500 0.00177800 0.00243100 +Si 10.48719000 4.92735000 0.43743000 0.00254500 0.00227400 -0.00411600 +Si 9.08682000 0.71437000 1.77587000 0.00010800 0.00157800 0.00121900 +Si 10.49053000 2.11864000 3.11451000 0.00199300 0.00212600 -0.00222000 +Si 9.05909000 0.73872000 12.63103000 -0.00218000 -0.00056300 0.00237000 +Si 10.46306000 4.96359000 11.27632000 0.00184600 0.00111900 -0.00271700 +Si 9.09027000 9.12965000 9.81406000 -0.00105500 0.00026900 0.00158600 +Si 3.52646000 0.72196000 12.65096000 -0.00123500 0.00014000 0.00269000 +Si 2.06873000 2.11771000 0.43569000 0.00189800 0.00228500 -0.00405100 +Si 3.47326000 3.52189000 27.20420000 0.00109500 0.00033300 0.00027000 +Si 4.87689000 4.92588000 0.43875000 0.00165400 0.00197300 -0.00432200 +Si 3.47076000 0.71695000 1.78136000 -0.00055400 0.00051700 0.00002900 +Si 4.87277000 2.12093000 3.12316000 0.00212200 0.00038400 -0.00416900 +Si 0.66298000 3.52154000 1.77232000 0.00062600 0.00304500 0.00166800 +Si 2.06628000 4.92188000 3.11236000 0.00107500 0.00437600 -0.00078200 +Si 0.66131000 6.33266000 27.20481000 -0.00009400 0.00197000 0.00104200 +Si 2.06379000 7.73548000 0.44010000 0.00156900 0.00213300 -0.00392200 +Si 3.46821000 9.13863000 27.20661000 -0.00027500 0.00152300 0.00173700 +Si 4.87280000 10.54437000 0.43813000 0.00222700 0.00160100 -0.00420800 +Si 3.46969000 6.32930000 1.77624000 -0.00029500 0.00231200 0.00099400 +Si 4.87230000 7.73573000 3.11348000 0.00139100 0.00197000 -0.00071600 +Si 0.66006000 9.13818000 1.78252000 0.00111900 0.00241800 0.00109100 +Si 4.89812000 2.12312000 14.01711000 -0.00219300 0.00181200 -0.00123500 +Si 4.88948000 4.86937000 11.24572000 0.00161700 -0.00016500 -0.00162900 +Si 6.27840000 3.52272000 1.78345000 0.00051100 0.00154900 0.00012000 +Si 3.45178000 9.15647000 9.87317000 0.00317500 -0.00163700 -0.00255200 +Si 7.68234000 4.92536000 3.12437000 0.00306100 0.00185500 -0.00345700 +Si 10.49021000 10.53995000 0.43722000 0.00183200 0.00149100 -0.00382200 +Si 7.68192000 7.73128000 0.43525000 0.00219400 0.00225400 -0.00383600 +Si 6.28113000 0.70933000 4.44910000 -0.00153400 0.00109500 0.00397800 +Si 7.68400000 2.10808000 5.78813000 -0.00163900 0.00326800 -0.00028900 +Si 9.09146000 3.51951000 4.46051000 -0.00028300 0.00189200 0.00340000 +Si 10.49764000 4.92689000 5.79868000 0.00199600 0.00257700 -0.00021800 +Si 9.08556000 0.71243000 7.14079000 -0.00187900 0.00159000 0.00094900 +Si 10.48773000 2.12412000 8.46819000 -0.00008800 0.00002700 -0.00347600 +Si 6.27884000 3.51811000 7.11273000 -0.00225000 0.00159100 0.00551900 +Si 2.09401000 10.50980000 8.45892000 0.00376100 -0.00085400 -0.00442900 +Si 7.67758000 4.91855000 8.43966000 0.00165000 -0.00046500 -0.00146600 +Si 7.66777000 7.73575000 5.80118000 0.00435900 0.00026500 -0.00072600 +Si 9.07906000 9.13836000 4.46283000 0.00160200 0.00050900 0.00249700 +Si 10.49039000 10.54465000 5.79513000 0.00144800 0.00074500 -0.00014400 +Si 9.08354000 6.33257000 7.12549000 0.00024900 0.00003700 0.00545100 +Si 10.47268000 7.75405000 8.45656000 0.00185300 0.00078300 -0.00207400 +Si 6.26703000 9.13797000 7.15516000 0.00273100 0.00278200 -0.00015300 +Si 7.69467000 10.52605000 8.48511000 0.00175700 0.00227000 -0.00277900 +Si 6.27283000 6.33362000 4.45408000 0.00117100 0.00041200 0.00385800 +Si 0.66765000 9.13349000 7.12090000 -0.00072100 0.00150200 0.00421500 +Si 4.83502000 7.76344000 8.50394000 0.00503000 -0.00029200 -0.00721700 +Si 3.46366000 6.34059000 7.14804000 -0.00049800 -0.00012700 0.00141400 +Si 9.08674000 9.13556000 27.20343000 0.00099300 0.00057300 0.00040800 +Si 9.08259000 6.32866000 1.78014000 0.00151800 0.00228900 0.00034300 +Si 10.48274000 7.73294000 3.12107000 0.00349400 0.00224400 -0.00284200 +Si 6.27760000 9.13611000 1.77294000 0.00004500 0.00198900 0.00189600 +Si 7.68214000 10.53748000 3.11188000 0.00210900 0.00201200 -0.00093900 +Si 0.66357000 0.71888000 4.45479000 -0.00100900 0.00123600 0.00417700 +Si 2.06508000 2.11749000 5.80170000 0.00231800 0.00086500 -0.00247200 +Si 3.46705000 3.52598000 4.46295000 0.00085500 0.00122100 0.00110100 +Si 4.86969000 4.93744000 5.79876000 0.00178200 0.00040800 -0.00067900 +Si 3.47830000 0.71605000 7.13624000 -0.00079400 0.00218300 0.00349000 +Si 4.86890000 2.14394000 8.46545000 0.00007900 0.00094900 -0.00156500 +Si 0.67248000 3.52810000 7.14776000 -0.00078200 -0.00111800 0.00118600 +Si 2.09078000 4.91671000 8.49528000 0.00147700 -0.00151400 -0.00381700 +Si 0.66251000 6.32558000 4.44690000 0.00042100 0.00455000 0.00559300 +Si 2.06352000 7.72526000 5.78659000 0.00152400 0.00319900 0.00122000 +Si 3.47204000 9.13710000 4.45909000 -0.00066700 0.00191300 0.00495900 +Si 4.87982000 10.54264000 5.79757000 0.00023400 0.00255700 0.00008000 +Si 6.27879000 6.32752000 27.20236000 0.00099600 0.00079900 0.00161200 +Si 0.66492000 0.71413000 27.20282000 0.00062900 0.00050000 0.00175400 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.867521286" Properties=species:S:1:pos:R:3:forces:R:3 magmom=3.59e-05 stress="-0.054084430439842804 0.0001651191239252416 -3.298013422116714e-05 0.0001651191239252416 -0.05406017593537962 7.880529422340203e-05 -3.298013422116714e-05 7.880529422340203e-05 -0.08161038446230212" free_energy=-777.64585172 energy=-777.64481838 pbc="T T T" +Ge 2.04966000 10.41499000 18.33475000 -0.00725400 -0.00214600 0.03853700 +Ge 8.97839000 6.26116000 16.96675000 -0.00251900 -0.00857400 0.00025300 +Ge 10.36017000 7.63994000 18.33376000 0.00633400 0.00473100 0.04670000 +Ge 6.21274000 9.03615000 16.96046000 0.00132300 0.02150400 -0.06621600 +Ge 7.59705000 10.41891000 18.32494000 -0.00097100 -0.00522600 0.01372500 +Ge 0.65940000 0.72270000 19.68608000 0.01413400 -0.01280500 -0.02403500 +Ge 2.04511000 2.10335000 21.04850000 -0.00525600 0.00587200 0.03484300 +Ge 10.36223000 10.40623000 15.61065000 0.03179900 -0.02403500 0.02533400 +Ge 3.42921000 3.48917000 19.68697000 -0.00015600 -0.02190000 -0.01952100 +Ge 3.42786000 0.71060000 22.40236000 -0.00441200 -0.00070500 -0.01255800 +Ge 4.81310000 2.09691000 23.76593000 0.00114100 -0.00155900 0.00765800 +Ge 0.65775000 3.47989000 22.41279000 -0.00040100 -0.00153400 -0.01014200 +Ge 2.04361000 4.86587000 23.77507000 -0.00204600 0.00300800 0.00386200 +Ge 0.66604000 6.25248000 19.69057000 -0.01036800 0.01734900 -0.02819100 +Ge 2.05223000 7.63881000 21.04723000 -0.00176000 -0.00735000 0.03001800 +Ge 4.81671000 4.87349000 21.04438000 -0.00587300 0.00951600 0.02917100 +Ge 3.43744000 9.02324000 19.68535000 -0.02063700 0.01607900 -0.02837200 +Ge 9.00418000 9.00770000 14.23193000 -0.05084000 0.07355700 -0.00331300 +Ge 6.24604000 6.22638000 14.24517000 -0.05305200 0.04081400 -0.01938300 +Ge 3.43239000 9.03750000 14.26247000 -0.01652800 -0.02662100 0.01199200 +Ge 4.82507000 10.42806000 15.60783000 -0.01399300 0.01294300 0.01044100 +Ge 3.44327000 6.25846000 16.95842000 -0.03934500 -0.00877100 -0.06068200 +Ge 4.82619000 7.64802000 18.31903000 -0.00576600 -0.01249900 0.00107700 +Ge 0.66462000 9.02917000 16.97879000 0.01664600 -0.00857800 -0.00525900 +Ge 6.18253000 6.21515000 9.04300000 0.00897500 0.04002300 -0.00790300 +Ge 7.59921000 7.64750000 15.60350000 0.03152300 -0.04110500 -0.00313300 +Ge 6.18026000 0.75877000 14.23768000 0.05082200 -0.04844500 0.06448400 +Ge 8.93416000 3.52384000 14.23474000 0.04229500 -0.06882800 -0.00304800 +Ge 10.35369000 4.87825000 15.59574000 -0.00198500 0.04117800 0.00748200 +Ge 8.97606000 0.72548000 16.95632000 -0.02200100 -0.01704200 -0.05615100 +Ge 10.36201000 2.10935000 18.31934000 0.00540500 -0.01139900 0.00346800 +Ge 6.20283000 3.49030000 16.97862000 0.00849700 -0.00791400 0.01218000 +Ge 7.59243000 4.87936000 18.32852000 -0.02128200 -0.00389800 0.04929600 +Ge 7.58403000 2.11739000 15.60700000 -0.05219400 0.01692700 0.05197100 +Ge 2.04669000 7.64769000 15.61366000 -0.05510700 0.01697100 0.03519100 +Ge 4.81968000 10.40785000 21.04762000 0.00702300 -0.00330400 0.03399600 +Ge 4.81241000 7.63512000 23.77729000 0.00031800 -0.00160000 0.00125100 +Ge 2.04586000 10.41574000 12.88393000 0.01693100 -0.00615400 0.15805800 +Ge 0.63724000 3.49923000 11.59659000 0.02268000 -0.03975900 0.07811700 +Ge 10.33350000 10.36747000 10.37215000 0.00811500 0.03168200 -0.13583500 +Ge 6.19324000 0.71514000 9.08351000 -0.00806600 0.01859600 -0.09021100 +Ge 7.63457000 7.62131000 10.33847000 -0.08501400 -0.02800300 -0.03166800 +Ge 3.43246000 6.25104000 11.56671000 0.01177400 0.00958500 0.05794100 +Ge 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6.56043000 0.00839400 0.01142900 -0.00540300 +Si 10.34262000 2.08896000 7.77251000 0.01393200 -0.01399400 0.01435300 +Si 6.18757000 3.46344000 6.54293000 0.00654600 0.00042300 -0.03706800 +Si 2.06554000 10.36428000 7.77117000 -0.00359900 -0.00622500 -0.04857300 +Si 7.57904000 4.83648000 7.76030000 -0.02637800 0.04240900 -0.06290700 +Si 7.56859000 7.61972000 5.33411000 -0.01942300 0.01713800 0.01614500 +Si 8.95574000 9.00848000 4.11109000 0.00138800 0.00646300 0.00410700 +Si 10.34326000 10.39790000 5.33123000 0.01533500 0.01121300 0.01415000 +Si 8.95907000 6.23735000 6.55659000 0.02357000 0.01511100 -0.01580900 +Si 10.33076000 7.64080000 7.77870000 0.00725100 0.00864300 -0.08128600 +Si 6.18850000 9.00849000 6.56994000 -0.00517600 0.00545500 0.02061000 +Si 7.58672000 10.38259000 7.80010000 0.00352200 0.00953100 -0.02953100 +Si 6.18491000 6.24048000 4.09976000 0.00561800 0.01088500 0.01528800 +Si 0.64921000 9.00650000 6.55143000 0.01345600 0.01109400 -0.02474600 +Si 4.77957000 7.64410000 7.79989000 -0.02257600 0.03690100 0.02875200 +Si 3.41388000 6.24387000 6.56187000 0.00645700 0.02231700 0.01591600 +Si 8.96607000 9.01639000 25.06460000 -0.00285000 -0.00279400 0.00886100 +Si 8.95897000 6.24299000 1.65504000 0.00024300 -0.00049000 -0.00385000 +Si 10.34241000 7.62720000 2.88265000 -0.00067500 0.00579400 -0.00091200 +Si 6.18957000 9.01224000 1.64953000 0.00054400 -0.00173200 -0.00373300 +Si 7.57701000 10.39222000 2.87697000 0.00954100 -0.00013600 -0.00869000 +Si 0.64585000 0.70134000 4.10099000 0.00881700 0.01013700 0.01089600 +Si 2.03195000 2.08158000 5.33305000 -0.00336600 -0.00445700 0.00910300 +Si 3.41541000 3.46978000 4.10701000 0.00280700 0.00862800 0.00783300 +Si 4.80156000 4.85810000 5.33029000 -0.00485200 0.03120000 0.01609300 +Si 3.42751000 0.70149000 6.55615000 -0.00653400 0.00300100 0.01354500 +Si 4.79736000 2.10442000 7.78313000 -0.00421300 0.01415700 -0.05840000 +Si 0.65951000 3.47522000 6.56711000 0.01216800 0.01171800 0.00681500 +Si 2.05783000 4.84505000 7.80524000 0.00707100 -0.01775000 -0.00936400 +Si 0.64818000 6.23663000 4.09698000 0.00201200 -0.00155200 -0.00216200 +Si 2.02732000 7.61921000 5.32699000 0.01314800 -0.01421600 -0.01741100 +Si 3.41852000 9.00855000 4.11130000 0.01064100 0.00835200 -0.00003000 +Si 4.81125000 10.39402000 5.33218000 0.01411900 0.01361900 -0.00178200 +Si 6.19514000 6.24540000 25.06726000 -0.00157100 -0.00220300 -0.00147900 +Si 0.65498000 0.70498000 25.06667000 -0.00185300 -0.00036900 -0.00109100 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.867521286" Properties=species:S:1:pos:R:3:forces:R:3 magmom=8.2e-06 stress="-0.05407489341389845 0.00097336958969062 -3.6387998203899396e-06 0.00097336958969062 -0.05406478216911453 5.086205786682268e-05 -3.6387998203899396e-06 5.086205786682268e-05 -0.08159563577623764" free_energy=-777.67189182 energy=-777.67180733 pbc="T T T" +Ge 2.04909000 10.41493000 18.33786000 0.00282500 0.00371200 0.00636500 +Ge 8.97822000 6.26021000 16.96795000 -0.00521400 0.00065100 0.02739700 +Ge 10.36044000 7.64041000 18.33740000 -0.00446900 -0.00274200 0.00457100 +Ge 6.21319000 9.03702000 16.95416000 0.00617200 -0.01296500 -0.00980600 +Ge 7.59668000 10.41829000 18.32604000 -0.00814800 -0.00569900 -0.01443200 +Ge 0.66010000 0.72201000 19.68449000 -0.01062400 0.00716200 0.00896300 +Ge 2.04455000 2.10353000 21.05152000 -0.00343200 -0.00286200 -0.00093600 +Ge 10.36502000 10.40402000 15.61331000 -0.00491700 -0.01806500 -0.00183200 +Ge 3.42880000 3.48793000 19.68577000 -0.00887000 0.00307400 0.01267600 +Ge 3.42759000 0.71058000 22.40133000 0.00087600 -0.00017200 0.01244200 +Ge 4.81310000 2.09671000 23.76746000 -0.00126300 -0.00030100 0.00831400 +Ge 0.65769000 3.47990000 22.41204000 -0.00135000 0.00259800 0.01256500 +Ge 2.04344000 4.86603000 23.77634000 0.00012500 -0.00064400 0.00933100 +Ge 0.66562000 6.25336000 19.68846000 0.00644900 -0.00496400 0.00877900 +Ge 2.05206000 7.63843000 21.04979000 -0.00085700 0.00145700 -0.00425000 +Ge 4.81606000 4.87399000 21.04679000 -0.00331900 -0.00185000 -0.00361000 +Ge 3.43629000 9.02395000 19.68325000 0.00871300 -0.01181600 0.00487500 +Ge 9.00261000 9.01159000 14.22925000 0.02556000 -0.02239700 -0.01612200 +Ge 6.24243000 6.22852000 14.24365000 0.00828200 -0.02202100 0.01068500 +Ge 3.43189000 9.03367000 14.26487000 -0.00891000 -0.00993800 0.02126900 +Ge 4.82284000 10.42852000 15.60901000 -0.01527200 -0.00626300 0.00323600 +Ge 3.44023000 6.25731000 16.95241000 0.00227100 -0.01761100 -0.00412200 +Ge 4.82556000 7.64689000 18.31828000 -0.00518000 -0.00450800 -0.02883400 +Ge 0.66546000 9.02867000 16.97971000 -0.00804500 0.00547200 0.03492400 +Ge 6.18048000 6.21570000 9.04060000 -0.02420100 -0.00917600 -0.02144600 +Ge 7.60197000 7.64411000 15.60330000 0.02084700 -0.00344700 -0.01705100 +Ge 6.18244000 0.75652000 14.24283000 -0.02182700 0.01861700 0.03049500 +Ge 8.93612000 3.51933000 14.23418000 -0.02036400 0.00719500 0.00013400 +Ge 10.35223000 4.88110000 15.59712000 -0.02477900 -0.00850000 0.00416200 +Ge 8.97436000 0.72387000 16.95126000 -0.00064900 -0.01199900 0.00196000 +Ge 10.36215000 2.10831000 18.31888000 -0.00137000 -0.00467900 -0.02417900 +Ge 6.20313000 3.49005000 16.98095000 -0.00895000 0.00349300 0.03644100 +Ge 7.59098000 4.87903000 18.33259000 0.00169200 0.00193800 0.01249700 +Ge 7.58030000 2.11914000 15.61229000 -0.00123700 0.01133500 0.01218300 +Ge 2.04275000 7.64961000 15.61780000 -0.00435300 0.01064300 0.02448900 +Ge 4.81982000 10.40736000 21.05053000 -0.00423800 -0.00398100 -0.00356700 +Ge 4.81235000 7.63499000 23.77823000 -0.00209800 -0.00026700 0.00654900 +Ge 2.04721000 10.41517000 12.89419000 0.00175500 -0.00811800 -0.01495600 +Ge 0.63825000 3.49740000 11.60239000 0.00764500 -0.00278300 0.00566300 +Ge 10.33135000 10.37103000 10.36244000 -0.01878700 0.01667400 -0.01522900 +Ge 6.19220000 0.71612000 9.07650000 -0.01356300 -0.00296900 -0.02123300 +Ge 7.63126000 7.61898000 10.33614000 -0.00251700 -0.01020600 -0.01262300 +Ge 3.43414000 6.25032000 11.56965000 0.00534100 -0.01193100 -0.01298200 +Ge 7.58266000 10.40652000 23.77568000 0.00108800 -0.00061200 0.00972500 +Ge 2.04132000 4.87939000 12.94475000 0.00819500 0.01343900 0.00485800 +Ge 6.18635000 9.05375000 11.59747000 -0.00348600 -0.00240600 -0.01185700 +Ge 7.60128000 10.44378000 12.92709000 -0.01725000 0.00187500 0.00830100 +Ge 0.66925000 0.68604000 9.02390000 0.02610600 0.00183000 -0.03035500 +Ge 10.31712000 2.08494000 12.91920000 -0.00223700 -0.00927800 0.01046800 +Ge 4.82663000 7.62860000 12.94000000 -0.01266700 -0.00583900 0.00290400 +Ge 2.10303000 2.09489000 10.32877000 0.00934200 0.01491100 -0.01101700 +Ge 0.65362000 6.26202000 9.06842000 -0.00340200 0.00896900 -0.02292700 +Ge 3.42995000 6.25076000 22.40881000 -0.00278900 0.00039400 0.01199400 +Ge 6.19741000 9.02088000 22.41074000 0.00048800 0.00071500 0.01434800 +Ge 8.96785000 6.25092000 22.40334000 0.00159500 0.00053500 0.00740400 +Ge 0.66097000 9.02330000 22.39987000 -0.00218800 -0.00156300 0.01297700 +Ge 2.04314000 10.40581000 23.77188000 0.00112500 -0.00146000 0.00474700 +Ge 6.20423000 0.71345000 19.68615000 0.00071400 -0.00652000 0.00989300 +Ge 7.59062000 2.09999000 21.04728000 -0.00232900 -0.00087300 -0.00626400 +Ge 8.97469000 3.48786000 19.68244000 0.00943800 -0.01330600 0.00576500 +Ge 10.35981000 4.86704000 21.05248000 -0.00088700 -0.00064000 -0.00889400 +Ge 10.35399000 7.63788000 23.76775000 -0.00200500 -0.00124900 0.00877300 +Ge 8.96793000 0.71235000 22.40788000 -0.00099700 -0.00146100 0.01064100 +Ge 6.19896000 3.48254000 22.39906000 -0.00200000 -0.00069500 0.01054500 +Ge 7.58137000 4.86510000 23.77139000 0.00286300 -0.00058000 0.00247300 +Ge 6.20310000 6.26103000 19.68482000 -0.01457000 0.01137900 0.00899300 +Ge 7.58574000 7.64392000 21.05208000 -0.00132100 0.00013000 -0.00467400 +Ge 8.97299000 9.02746000 19.68692000 -0.00733200 0.00558100 0.01051000 +Ge 10.35673000 10.41457000 21.04949000 -0.00027100 -0.00227400 -0.00438300 +Ge 10.35126000 2.09470000 23.77855000 -0.00190600 0.00052200 0.00452900 +Ge 0.63754000 6.29654000 14.24675000 -0.00112800 -0.00001300 0.04125800 +Ge 8.95803000 3.47422000 9.08182000 -0.00902200 0.02313600 -0.00768000 +Ge 0.66591000 3.49797000 16.95144000 -0.00389700 -0.00310700 -0.00525800 +Ge 4.81770000 2.10245000 18.33719000 -0.01266300 -0.01023300 0.00314900 +Ge 3.43257000 0.71806000 16.97275000 -0.00666400 0.00078600 0.01496400 +Ge 4.83179000 4.86365000 15.60440000 -0.00439500 -0.01799700 -0.00890600 +Ge 3.46347000 3.46145000 14.23379000 0.01221700 -0.02144700 -0.00953300 +Ge 2.05784000 2.10516000 15.60844000 0.00199600 -0.00745800 -0.00805200 +Ge 0.66054000 0.72078000 14.25788000 0.00633700 -0.02040400 0.02335700 +Ge 2.05262000 4.87742000 18.32314000 -0.00521400 -0.00614000 -0.01393900 +Si 8.99123000 6.24126000 11.67005000 -0.01583800 -0.00882100 0.00002600 +Si 3.46543000 3.49659000 9.03520000 0.00436900 0.00104100 -0.01262900 +Si 7.56024000 2.10938000 10.39787000 0.00356000 -0.02109400 -0.03972100 +Si 2.04479000 7.68469000 10.32736000 -0.01285300 -0.02629700 -0.00066700 +Si 0.66468000 8.97906000 11.63248000 -0.02752300 0.01952400 0.00090200 +Si 4.75916000 10.40983000 10.32794000 0.02009400 0.01021500 -0.01761000 +Si 10.36009000 7.63794000 12.89635000 0.00612700 -0.02908900 0.01820100 +Si 7.58248000 4.87427000 12.88662000 -0.01074500 -0.01589100 0.00121300 +Si 7.57609000 2.09158000 0.42497000 0.00368800 0.00056700 -0.00316700 +Si 2.03646000 10.39554000 2.88371000 0.00136600 0.00645100 0.00507300 +Si 6.19223000 0.70935000 25.06434000 0.00023600 0.00000900 0.00704400 +Si 6.19972000 3.49061000 11.64420000 0.00873900 -0.00490800 0.00733200 +Si 8.96177000 3.47832000 25.06769000 0.00045400 -0.00039900 0.00481600 +Si 10.34735000 4.86467000 0.42267000 0.00031200 -0.00266000 -0.00383000 +Si 8.95930000 0.70245000 1.65097000 0.00740300 0.00325400 0.00643400 +Si 10.34486000 2.08891000 2.87610000 0.00479600 0.00243400 0.00186500 +Si 8.94382000 0.73266000 11.60121000 0.00590700 -0.01190700 0.01236500 +Si 10.31949000 4.90290000 10.36596000 0.02172400 -0.00259800 -0.03025400 +Si 8.97323000 9.01237000 9.01575000 -0.00668100 -0.01234700 -0.00394300 +Si 3.48296000 0.71712000 11.63384000 -0.01606600 0.00619100 0.00357100 +Si 2.03898000 2.09049000 0.42261000 0.00113800 -0.00144400 -0.00605700 +Si 3.42656000 3.47577000 25.06585000 0.00015200 0.00041700 0.00757400 +Si 4.80948000 4.86086000 0.42599000 0.00289000 -0.00001000 -0.00432100 +Si 3.41832000 0.70268000 1.65348000 0.00318300 0.00246700 0.01013200 +Si 4.80282000 2.08750000 2.88065000 0.00208000 0.00571500 0.00852900 +Si 0.64942000 3.47347000 1.64698000 0.00211800 -0.00146100 0.00533600 +Si 2.03507000 4.85394000 2.87585000 0.00479300 -0.00158400 -0.00297200 +Si 0.65293000 6.24995000 25.06402000 -0.00116000 -0.00155000 0.00762700 +Si 2.03614000 7.63210000 0.42524000 0.00086900 0.00043900 -0.00244900 +Si 3.42263000 9.01811000 25.06790000 0.00005800 0.00015800 0.00726900 +Si 4.80814000 10.40362000 0.42389000 0.00042400 0.00028300 -0.00290400 +Si 3.41911000 6.24308000 1.65132000 0.00397700 0.00199900 0.00663700 +Si 4.80290000 7.62958000 2.87799000 0.00426400 0.00288600 -0.00052700 +Si 0.64911000 9.01293000 1.65593000 0.00321300 0.00320300 0.01186800 +Si 4.83011000 2.10731000 12.89145000 0.00837200 -0.00252300 0.00435200 +Si 4.82607000 4.80678000 10.33786000 0.00481900 0.00834000 0.00349500 +Si 6.19053000 3.47295000 1.65581000 0.00435800 0.00249700 0.01241500 +Si 3.41980000 9.02702000 9.06058000 -0.00935000 0.00633300 0.01146700 +Si 7.57769000 4.85533000 2.88452000 0.00431500 0.00398600 0.00769100 +Si 10.34922000 10.40068000 0.42520000 0.00350700 -0.00053400 -0.00526200 +Si 7.57943000 7.63035000 0.42326000 -0.00048100 -0.00151500 -0.00703200 +Si 6.18896000 0.69481000 4.09441000 0.00555200 -0.00062200 -0.00468400 +Si 7.57114000 2.07664000 5.32229000 0.01600900 -0.00932700 -0.01361900 +Si 8.96313000 3.46830000 4.11017000 0.01139000 0.00754400 0.00275600 +Si 10.35173000 4.85605000 5.33480000 0.01601300 0.00022300 -0.00523600 +Si 8.95268000 0.69806000 6.56019000 0.01828300 0.00813800 0.00041800 +Si 10.34332000 2.08854000 7.77280000 0.00115800 0.00677000 0.01609700 +Si 6.18802000 3.46340000 6.54042000 0.00647400 0.00403900 -0.03437600 +Si 2.06621000 10.36280000 7.76883000 0.00238900 -0.00265200 -0.04077600 +Si 7.57779000 4.83858000 7.75602000 -0.00774000 0.02402500 -0.03183300 +Si 7.56788000 7.62063000 5.33559000 -0.01286300 0.01843800 0.00173600 +Si 8.95581000 9.00891000 4.11157000 0.00223600 0.00689800 0.00631200 +Si 10.34408000 10.39851000 5.33229000 0.00681800 0.01204900 -0.00509300 +Si 8.96039000 6.23836000 6.55531000 0.00630100 0.01099400 -0.02611800 +Si 10.33061000 7.64219000 7.77406000 0.01710000 0.00502500 -0.04338100 +Si 6.18814000 9.00915000 6.57108000 -0.01135000 0.00222600 0.01649100 +Si 7.58789000 10.38241000 7.79833000 -0.00804100 0.01991800 -0.01357700 +Si 6.18521000 6.24121000 4.10061000 0.00473500 0.00789700 0.00532100 +Si 0.65033000 9.00681000 6.54973000 0.01310500 0.00526600 -0.03377600 +Si 4.77781000 7.64681000 7.80190000 -0.00938500 0.01840400 0.01321200 +Si 3.41393000 6.24526000 6.56293000 0.00840000 0.01713900 0.01917400 +Si 8.96594000 9.01627000 25.06529000 -0.00028400 -0.00026400 0.00815500 +Si 8.95905000 6.24307000 1.65433000 0.00149700 0.00024100 0.00683300 +Si 10.34239000 7.62739000 2.88246000 -0.00251000 0.00499300 0.00332600 +Si 6.18971000 9.01217000 1.64888000 0.00273000 0.00040600 0.00442100 +Si 7.57739000 10.39229000 2.87631000 0.00801500 0.00058300 -0.00328000 +Si 0.64630000 0.70197000 4.10172000 0.00559100 0.00664600 0.00214600 +Si 2.03179000 2.08160000 5.33404000 0.00226500 0.00088900 -0.00122200 +Si 3.41550000 3.47035000 4.10767000 0.00408700 0.00821600 0.00846700 +Si 4.80150000 4.85947000 5.33164000 -0.00945500 0.03128200 -0.00139000 +Si 3.42707000 0.70137000 6.55653000 0.00087200 0.00422900 -0.00287900 +Si 4.79662000 2.10636000 7.77975000 0.01146200 -0.00682100 -0.03022700 +Si 0.66005000 3.47563000 6.56728000 0.00253500 0.00274900 0.00891400 +Si 2.05889000 4.84360000 7.80477000 -0.00908000 0.01665500 -0.00855600 +Si 0.64838000 6.23655000 4.09693000 0.00031100 -0.00048700 -0.01017100 +Si 2.02795000 7.61870000 5.32624000 0.01423600 -0.01060700 -0.02086100 +Si 3.41911000 9.00901000 4.11143000 0.01076600 0.01011300 -0.00358300 +Si 4.81188000 10.39474000 5.33260000 0.00739100 0.00825800 -0.00265300 +Si 6.19512000 6.24533000 25.06734000 -0.00011900 -0.00105700 0.00020700 +Si 0.65492000 0.70499000 25.06674000 -0.00014600 0.00001200 0.00083100 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.867521286" Properties=species:S:1:pos:R:3:forces:R:3 magmom=5.3e-06 stress="-0.05407906898350367 0.0011056583756137157 -2.3748942223985798e-05 0.0011056583756137157 -0.054069669270760096 6.534860054799771e-05 -2.3748942223985798e-05 6.534860054799771e-05 -0.08159076739911945" free_energy=-777.67315184 energy=-777.67312083 pbc="T T T" +Ge 2.04897000 10.41497000 18.33855000 0.00608100 0.00520000 0.00262400 +Ge 8.97821000 6.25987000 16.96884000 -0.00931100 0.00659800 0.03152800 +Ge 10.36036000 7.64055000 18.33812000 -0.00534300 -0.00695600 -0.00006700 +Ge 6.21347000 9.03675000 16.95226000 0.00541300 -0.01372400 0.01076000 +Ge 7.59645000 10.41804000 18.32627000 -0.00975700 -0.00598800 -0.02893100 +Ge 0.66001000 0.72203000 19.68433000 -0.01464000 0.00994000 0.01617100 +Ge 2.04436000 2.10341000 21.05230000 -0.00301600 -0.00164200 -0.01249500 +Ge 10.36575000 10.40338000 15.61423000 -0.01787800 -0.02300200 -0.01843000 +Ge 3.42849000 3.48795000 19.68571000 -0.00951700 0.00146900 0.02138500 +Ge 3.42758000 0.71059000 22.40109000 0.00104800 -0.00064300 0.02544600 +Ge 4.81306000 2.09664000 23.76829000 -0.00114800 0.00076300 -0.00131400 +Ge 0.65766000 3.47997000 22.41191000 -0.00187400 0.00279500 0.02397200 +Ge 2.04340000 4.86603000 23.77713000 0.00064100 -0.00060200 0.00051400 +Ge 0.66575000 6.25328000 19.68809000 0.00705600 -0.00414100 0.01929500 +Ge 2.05201000 7.63846000 21.05043000 -0.00071600 0.00074900 -0.01635900 +Ge 4.81582000 4.87395000 21.04736000 -0.00207000 -0.00098800 -0.01388800 +Ge 3.43632000 9.02378000 19.68289000 0.01134700 -0.01479800 0.01216500 +Ge 9.00362000 9.01134000 14.22736000 0.01632700 -0.02219100 0.00944500 +Ge 6.24200000 6.22837000 14.24334000 0.01447300 -0.02903000 0.02251600 +Ge 3.43223000 9.03191000 14.26616000 -0.02516700 0.01308000 0.01454300 +Ge 4.82175000 10.42831000 15.60945000 -0.00760700 -0.00462500 -0.00249900 +Ge 3.43964000 6.25682000 16.95049000 0.00933200 -0.02265800 0.02201900 +Ge 4.82533000 7.64657000 18.31766000 -0.00557000 -0.00365300 -0.03936900 +Ge 0.66538000 9.02867000 16.98064000 -0.00973700 0.00828500 0.04317300 +Ge 6.17853000 6.21437000 9.03911000 -0.00234700 0.01680400 -0.00921700 +Ge 7.60270000 7.64332000 15.60329000 0.02738300 0.00270100 -0.03132300 +Ge 6.18189000 0.75692000 14.24392000 -0.01884700 0.01672700 0.04324000 +Ge 8.93576000 3.51891000 14.23389000 -0.02170000 0.00974000 0.00638500 +Ge 10.35120000 4.88147000 15.59784000 -0.02346600 -0.01542500 -0.00695000 +Ge 8.97402000 0.72339000 16.94986000 0.00184200 -0.01433300 0.02304700 +Ge 10.36202000 2.10801000 18.31838000 0.00106900 -0.00422600 -0.03315100 +Ge 6.20299000 3.49021000 16.98219000 -0.01148100 0.00166000 0.04255200 +Ge 7.59080000 4.87895000 18.33354000 0.00298600 0.00433200 0.01002800 +Ge 7.57974000 2.11973000 15.61403000 0.00032600 0.01105300 -0.00597900 +Ge 2.04215000 7.65033000 15.61941000 -0.00495700 0.00734300 0.01552300 +Ge 4.81962000 10.40714000 21.05127000 -0.00234900 -0.00302200 -0.01639800 +Ge 4.81229000 7.63496000 23.77889000 -0.00243600 -0.00014700 -0.00217400 +Ge 2.04750000 10.41500000 12.89510000 0.00020400 -0.01185300 -0.01891800 +Ge 0.63802000 3.49775000 11.60340000 0.02170100 -0.01852100 0.00352000 +Ge 10.32937000 10.37234000 10.36097000 0.00767400 0.00829200 -0.02054600 +Ge 6.19176000 0.71605000 9.07511000 -0.01650600 -0.00084700 -0.02411700 +Ge 7.63244000 7.61843000 10.33575000 -0.04209100 -0.01138300 -0.02002500 +Ge 3.43491000 6.24936000 11.56936000 -0.00383500 -0.00024700 -0.00681100 +Ge 7.58269000 10.40654000 23.77651000 0.00132600 -0.00110900 0.00062600 +Ge 2.04053000 4.88006000 12.94630000 0.02178600 0.00992100 -0.01594400 +Ge 6.18545000 9.05413000 11.59739000 0.01489700 -0.02147500 -0.00965300 +Ge 7.59989000 10.44426000 12.92834000 -0.01039000 -0.00478200 -0.00126400 +Ge 0.67182000 0.68579000 9.02080000 0.00600600 0.00220900 0.00623200 +Ge 10.31778000 2.08410000 12.92032000 -0.00820700 0.00383500 0.00275000 +Ge 4.82632000 7.62885000 12.94170000 -0.00988200 -0.01556200 -0.02414000 +Ge 2.10428000 2.09642000 10.32772000 -0.01579300 0.00720100 -0.00685200 +Ge 0.65324000 6.26320000 9.06637000 -0.00147800 -0.00267900 -0.01958100 +Ge 3.42982000 6.25078000 22.40865000 -0.00296900 -0.00002000 0.02371000 +Ge 6.19739000 9.02089000 22.41070000 0.00120400 0.00102900 0.02549600 +Ge 8.96790000 6.25095000 22.40291000 0.00183000 0.00059100 0.01995200 +Ge 0.66089000 9.02321000 22.39972000 -0.00244700 -0.00080600 0.02521900 +Ge 2.04315000 10.40581000 23.77254000 0.00158400 -0.00251200 -0.00491400 +Ge 6.20412000 0.71327000 19.68586000 0.00004300 -0.00821200 0.02054500 +Ge 7.59053000 2.09986000 21.04782000 -0.00149700 0.00062400 -0.01759600 +Ge 8.97483000 3.48764000 19.68191000 0.01102400 -0.01684000 0.01724500 +Ge 10.35991000 4.86702000 21.05283000 -0.00222900 -0.00145700 -0.01938200 +Ge 10.35397000 7.63784000 23.76863000 -0.00286500 -0.00189100 -0.00135100 +Ge 8.96795000 0.71226000 22.40769000 -0.00233900 -0.00138500 0.02187600 +Ge 6.19881000 3.48255000 22.39883000 -0.00088700 -0.00137700 0.02275300 +Ge 7.58148000 4.86511000 23.77202000 0.00274700 -0.00144400 -0.00831600 +Ge 6.20283000 6.26117000 19.68464000 -0.01718500 0.01364600 0.01692800 +Ge 7.58564000 7.64402000 21.05257000 -0.00191500 -0.00058500 -0.01436500 +Ge 8.97281000 9.02751000 19.68661000 -0.00814700 0.00730300 0.02134300 +Ge 10.35665000 10.41449000 21.05003000 0.00015200 -0.00262800 -0.01481100 +Ge 10.35123000 2.09467000 23.77912000 -0.00264400 0.00177100 -0.00424800 +Ge 0.63867000 6.29598000 14.24866000 -0.01341300 0.00421100 0.04917900 +Ge 8.95712000 3.47555000 9.08160000 -0.00889600 0.01793800 -0.02153700 +Ge 0.66581000 3.49813000 16.94977000 -0.00475000 -0.00717200 0.01464400 +Ge 4.81720000 2.10217000 18.33779000 -0.01180500 -0.00965500 -0.00096800 +Ge 3.43241000 0.71792000 16.97276000 -0.01002900 0.00057500 0.02346400 +Ge 4.83235000 4.86252000 15.60497000 -0.01341700 -0.01600100 -0.02539900 +Ge 3.46315000 3.46112000 14.23250000 0.01628900 -0.02496500 0.01098000 +Ge 2.05750000 2.10412000 15.60862000 0.01096400 0.00460500 -0.01876700 +Ge 0.65975000 0.72076000 14.25845000 0.02124700 -0.03468400 0.02683700 +Ge 2.05235000 4.87705000 18.32342000 -0.00387200 -0.00382300 -0.02923400 +Si 8.98993000 6.24181000 11.67015000 0.00892900 -0.04541100 -0.00741400 +Si 3.46555000 3.49682000 9.03393000 0.02067100 0.00543900 -0.00275800 +Si 7.55952000 2.10967000 10.39746000 0.02666300 -0.04366500 -0.04030000 +Si 2.04545000 7.68473000 10.32611000 -0.02989800 -0.02763900 0.02209600 +Si 0.66360000 8.97960000 11.63241000 -0.03380100 0.00356600 -0.00041700 +Si 4.75940000 10.40756000 10.32642000 0.00543500 0.06402700 0.00598200 +Si 10.35988000 7.63453000 12.89831000 0.02555600 0.00017300 -0.01177900 +Si 7.58148000 4.87355000 12.88644000 -0.00153800 -0.00813100 -0.00126400 +Si 7.57632000 2.09152000 0.42525000 0.00132200 0.00167800 -0.00610200 +Si 2.03656000 10.39591000 2.88373000 0.00058300 0.00425500 0.00776100 +Si 6.19224000 0.70933000 25.06476000 0.00094900 0.00082300 0.00798600 +Si 6.20076000 3.49001000 11.64321000 -0.00649700 -0.00317500 0.01848300 +Si 8.96178000 3.47827000 25.06801000 0.00130800 0.00051700 0.00519300 +Si 10.34745000 4.86458000 0.42303000 -0.00167500 -0.00373000 -0.00836900 +Si 8.95967000 0.70260000 1.65056000 0.00722100 0.00295200 0.01281500 +Si 10.34523000 2.08900000 2.87588000 0.00253700 0.00274400 0.00692700 +Si 8.94417000 0.73241000 11.60321000 -0.01610300 0.00137100 -0.00946700 +Si 10.32124000 4.90156000 10.36579000 -0.00566600 0.03499800 -0.02708900 +Si 8.97248000 9.01107000 9.01422000 0.00557800 0.00097600 -0.00044600 +Si 3.48175000 0.71845000 11.63345000 0.01830800 -0.01938000 -0.00005300 +Si 2.03894000 2.09040000 0.42280000 0.00162000 -0.00192100 -0.00993300 +Si 3.42650000 3.47577000 25.06630000 0.00155300 0.00100000 0.00820000 +Si 4.80970000 4.86097000 0.42620000 0.00122100 -0.00163600 -0.00745800 +Si 3.41839000 0.70275000 1.65320000 0.00465400 0.00413500 0.01718600 +Si 4.80298000 2.08756000 2.88083000 0.00130200 0.00812400 0.01003600 +Si 0.64950000 3.47337000 1.64651000 0.00397600 0.00008700 0.01205600 +Si 2.03518000 4.85404000 2.87543000 0.00451200 -0.00470100 0.00007900 +Si 0.65282000 6.24977000 25.06449000 0.00073800 0.00092800 0.00818300 +Si 2.03616000 7.63212000 0.42559000 -0.00010500 -0.00077000 -0.00626600 +Si 3.42262000 9.01806000 25.06828000 0.00060600 0.00166800 0.00828900 +Si 4.80825000 10.40365000 0.42428000 -0.00104800 -0.00021800 -0.00762700 +Si 3.41925000 6.24311000 1.65098000 0.00521300 0.00331500 0.01222400 +Si 4.80305000 7.62988000 2.87762000 0.00506500 -0.00045800 0.00436400 +Si 0.64926000 9.01305000 1.65577000 0.00361500 0.00434300 0.01850200 +Si 4.83162000 2.10737000 12.89223000 -0.00825200 -0.00446500 -0.01855600 +Si 4.82676000 4.80599000 10.33781000 -0.00491600 0.00103700 0.00181600 +Si 6.19069000 3.47308000 1.65555000 0.00545200 0.00144700 0.02032400 +Si 3.41903000 9.02799000 9.06074000 -0.01566300 -0.00098800 0.00756500 +Si 7.57803000 4.85553000 2.88449000 0.00134000 0.00432500 0.01307200 +Si 10.34948000 10.40075000 0.42538000 0.00188800 -0.00226000 -0.00856600 +Si 7.57938000 7.63026000 0.42343000 -0.00131500 -0.00264700 -0.01109900 +Si 6.18926000 0.69475000 4.09472000 0.00881100 0.00055000 -0.01202500 +Si 7.57172000 2.07623000 5.32259000 0.01619900 -0.00647500 -0.02628700 +Si 8.96368000 3.46853000 4.11069000 0.01092500 0.00680400 -0.00146600 +Si 10.35239000 4.85638000 5.33542000 0.01606800 -0.00437800 -0.01413200 +Si 8.95299000 0.69851000 6.56001000 0.02582800 0.00557900 0.00510900 +Si 10.34385000 2.08822000 7.77302000 -0.00848700 0.02248000 0.01719200 +Si 6.18837000 3.46337000 6.53852000 0.00639700 0.00681300 -0.03200400 +Si 2.06671000 10.36168000 7.76705000 0.00713200 -0.00013100 -0.03509600 +Si 7.57683000 4.84018000 7.75277000 0.00631300 0.01018500 -0.00854200 +Si 7.56734000 7.62132000 5.33670000 -0.00777800 0.01933500 -0.00930500 +Si 8.95587000 9.00923000 4.11194000 0.00290600 0.00719000 0.00832100 +Si 10.34471000 10.39898000 5.33310000 0.00034300 0.01273900 -0.01980300 +Si 8.96140000 6.23913000 6.55433000 -0.00691200 0.00779700 -0.03364200 +Si 10.33050000 7.64324000 7.77054000 0.02449200 0.00254400 -0.01480500 +Si 6.18786000 9.00966000 6.57194000 -0.01609600 -0.00018600 0.01369100 +Si 7.58877000 10.38227000 7.79699000 -0.01665600 0.02770700 -0.00164700 +Si 6.18544000 6.24176000 4.10126000 0.00408800 0.00557900 -0.00190800 +Si 0.65118000 9.00705000 6.54844000 0.01285600 0.00074700 -0.04029200 +Si 4.77648000 7.64887000 7.80343000 0.00077000 0.00431700 0.00120900 +Si 3.41397000 6.24631000 6.56372000 0.00980400 0.01316700 0.02202300 +Si 8.96583000 9.01618000 25.06581000 0.00166800 0.00167400 0.00807900 +Si 8.95911000 6.24313000 1.65378000 0.00248200 0.00081500 0.01530500 +Si 10.34239000 7.62755000 2.88231000 -0.00389700 0.00435700 0.00633700 +Si 6.18983000 9.01211000 1.64838000 0.00441200 0.00206400 0.01094900 +Si 7.57768000 10.39234000 2.87580000 0.00681800 0.00114100 0.00066800 +Si 0.64664000 0.70245000 4.10227000 0.00311700 0.00398100 -0.00414700 +Si 2.03168000 2.08161000 5.33479000 0.00651100 0.00492400 -0.00918000 +Si 3.41557000 3.47078000 4.10818000 0.00508000 0.00787700 0.00927500 +Si 4.80145000 4.86051000 5.33267000 -0.01284400 0.03127000 -0.01476900 +Si 3.42674000 0.70128000 6.55681000 0.00645300 0.00510200 -0.01490900 +Si 4.79606000 2.10784000 7.77719000 0.02321900 -0.02256500 -0.00911900 +Si 0.66046000 3.47594000 6.56741000 -0.00482200 -0.00418800 0.01077900 +Si 2.05970000 4.84249000 7.80441000 -0.02129600 0.04282600 -0.00820600 +Si 0.64852000 6.23649000 4.09688000 -0.00103500 0.00032300 -0.01591300 +Si 2.02843000 7.61831000 5.32568000 0.01492900 -0.00785300 -0.02362800 +Si 3.41957000 9.00936000 4.11153000 0.01083400 0.01145500 -0.00591000 +Si 4.81236000 10.39529000 5.33291000 0.00230500 0.00426100 -0.00345300 +Si 6.19510000 6.24528000 25.06739000 0.00099200 -0.00017200 0.00195900 +Si 0.65488000 0.70500000 25.06680000 0.00115000 0.00033600 0.00277100 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.867521286" Properties=species:S:1:pos:R:3:forces:R:3 magmom=2.9e-06 stress="-0.054074668719569924 0.000862801255525598 -5.835811032700846e-06 0.000862801255525598 -0.05406679193505305 5.3701944519099556e-05 -5.835811032700846e-06 5.3701944519099556e-05 -0.0815814987580675" free_energy=-777.67743633 energy=-777.67729366 pbc="T T T" +Ge 2.04922000 10.41532000 18.33933000 0.00265200 0.00570400 0.02441000 +Ge 8.97766000 6.25994000 16.97148000 -0.00906900 0.00422400 0.00870600 +Ge 10.35999000 7.64029000 18.33879000 -0.00488400 -0.00633900 0.02140500 +Ge 6.21404000 9.03571000 16.95113000 0.00556200 -0.01462700 -0.00518500 +Ge 7.59567000 10.41747000 18.32482000 -0.01070900 -0.00620100 -0.00780700 +Ge 0.65909000 0.72263000 19.68511000 -0.01040800 0.00776200 0.00220600 +Ge 2.04401000 2.10320000 21.05229000 -0.00554200 -0.00043400 0.00597800 +Ge 10.36539000 10.40147000 15.61401000 -0.01644500 -0.02115300 -0.00359200 +Ge 3.42767000 3.48805000 19.68689000 -0.00962800 0.00056400 0.00430000 +Ge 3.42763000 0.71056000 22.40234000 0.00018900 -0.00142300 0.00854400 +Ge 4.81295000 2.09661000 23.76897000 0.00075100 0.00102000 0.00169900 +Ge 0.65753000 3.48021000 22.41317000 -0.00142200 0.00286200 0.00911600 +Ge 2.04341000 4.86600000 23.77789000 -0.00005100 0.00008600 0.00362200 +Ge 0.66627000 6.25296000 19.68887000 0.00579900 -0.00505600 0.00325200 +Ge 2.05191000 7.63853000 21.05007000 0.00060900 -0.00006100 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8.97527000 6.26026000 16.97664000 -0.00680500 -0.00331900 0.01348400 +Ge 10.35855000 7.63899000 18.34519000 -0.00864000 -0.00312500 0.00581600 +Ge 6.21615000 9.03130000 16.94605000 0.00058400 -0.00760800 -0.00482900 +Ge 7.59236000 10.41530000 18.32253000 -0.00452600 -0.00537200 0.00081900 +Ge 0.65612000 0.72475000 19.68601000 -0.00334600 0.00319200 0.02368500 +Ge 2.04215000 2.10278000 21.05491000 -0.00427800 0.00157200 0.00977800 +Ge 10.36287000 10.39448000 15.61457000 0.00236500 0.00661400 -0.00327600 +Ge 3.42445000 3.48826000 19.68862000 -0.00648300 0.00279700 0.01608200 +Ge 3.42767000 0.71023000 22.40466000 0.00111300 -0.00168500 -0.01208400 +Ge 4.81301000 2.09668000 23.77099000 0.00098300 -0.00200400 -0.00176000 +Ge 0.65709000 3.48113000 22.41584000 -0.00052500 0.00093900 0.00276300 +Ge 2.04331000 4.86600000 23.78032000 -0.00079000 0.00096600 0.00633500 +Ge 0.66810000 6.25145000 19.68958000 0.00357000 -0.00965500 0.01336000 +Ge 2.05191000 7.63860000 21.05126000 0.00367800 -0.00276300 0.00244200 +Ge 4.81430000 4.87411000 21.04860000 -0.00603400 -0.00224000 0.00288900 +Ge 3.43953000 9.01917000 19.68224000 0.00718600 -0.00557800 0.00690200 +Ge 9.00830000 9.00662000 14.22105000 0.00524900 -0.02365900 -0.03119900 +Ge 6.24311000 6.22316000 14.24683000 -0.00825300 -0.00691700 -0.01577100 +Ge 3.42650000 9.03015000 14.26917000 0.01229900 -0.02204100 -0.00890000 +Ge 4.81693000 10.42609000 15.61350000 -0.00945900 -0.01022800 -0.00753300 +Ge 3.44016000 6.24926000 16.94852000 0.00416900 -0.01255400 -0.00268100 +Ge 4.82394000 7.64408000 18.30803000 0.00644800 -0.00301300 0.00324700 +Ge 0.66188000 9.03172000 16.99344000 -0.00258600 -0.00204900 0.02077500 +Ge 6.17368000 6.21437000 9.03295000 -0.00119600 -0.02397000 -0.00887700 +Ge 7.61038000 7.64087000 15.59721000 -0.00594400 -0.00638200 0.00205100 +Ge 6.17702000 0.76054000 14.25578000 0.00321900 -0.00308000 -0.01343200 +Ge 8.93013000 3.51813000 14.23386000 -0.00019400 -0.01293900 -0.00181200 +Ge 10.34111000 4.87808000 15.60131000 0.00132600 -0.00097700 0.00617200 +Ge 8.97270000 0.71847000 16.94878000 -0.00674300 -0.00684000 -0.00423800 +Ge 10.36200000 2.10526000 18.31108000 -0.00178300 -0.01036400 0.00276500 +Ge 6.19941000 3.49148000 16.99435000 0.00284800 -0.00401500 0.01813000 +Ge 7.58995000 4.88007000 18.34366000 -0.00569900 -0.00001600 0.00507400 +Ge 7.57820000 2.12451000 15.62148000 -0.01325100 -0.00402500 0.00786800 +Ge 2.03934000 7.65357000 15.63241000 -0.00147400 0.00619700 -0.00449900 +Ge 4.81898000 10.40503000 21.05248000 -0.00082600 -0.00649900 0.00471800 +Ge 4.81145000 7.63508000 23.78083000 -0.00046200 -0.00168700 0.00539900 +Ge 2.04725000 10.41009000 12.89139000 -0.01396700 0.00152700 -0.03341900 +Ge 0.63940000 3.49759000 11.60602000 0.00580700 -0.00132600 -0.00955000 +Ge 10.32775000 10.37763000 10.35126000 -0.01910500 -0.02469400 0.02474300 +Ge 6.18845000 0.71730000 9.06486000 0.00722400 -0.00435100 0.01461000 +Ge 7.62733000 7.61170000 10.32967000 0.04729900 0.02823500 0.01428500 +Ge 3.43488000 6.24812000 11.56672000 -0.00762400 -0.00320600 -0.00744400 +Ge 7.58301000 10.40658000 23.77980000 -0.00020700 0.00124900 0.00537700 +Ge 2.04342000 4.88334000 12.94966000 -0.01720200 -0.00567800 0.00328500 +Ge 6.18452000 9.05104000 11.59489000 0.00188900 0.00846700 -0.00323700 +Ge 7.59336000 10.44357000 12.93435000 -0.00053800 0.00882700 -0.01739000 +Ge 0.67838000 0.68532000 9.01554000 -0.00614500 0.00847600 -0.01908400 +Ge 10.31844000 2.08213000 12.92592000 -0.00114200 -0.02119000 -0.01606200 +Ge 4.82466000 7.62506000 12.94184000 -0.00256900 0.01062200 0.01378000 +Ge 2.10621000 2.09905000 10.32349000 0.01043200 0.01763100 0.00592600 +Ge 0.65071000 6.26732000 9.05666000 -0.00002800 -0.00000200 0.01976200 +Ge 3.42856000 6.25065000 22.41245000 -0.00060800 0.00084200 -0.00123300 +Ge 6.19761000 9.02113000 22.41538000 -0.00089200 0.00102300 0.00345600 +Ge 8.96840000 6.25103000 22.40445000 -0.00093300 -0.00177000 -0.01400300 +Ge 0.66015000 9.02258000 22.40367000 -0.00069800 -0.00067900 -0.01185900 +Ge 2.04356000 10.40503000 23.77393000 -0.00022400 -0.00095700 0.00169800 +Ge 6.20384000 0.71014000 19.68789000 0.00130800 -0.00529600 0.01134400 +Ge 7.58987000 2.09897000 21.04806000 -0.00038600 -0.00680300 0.00157400 +Ge 8.97840000 3.48223000 19.68247000 0.00031700 -0.00305600 0.00680200 +Ge 10.36010000 4.86599000 21.05208000 0.00188700 -0.00311400 0.00444900 +Ge 10.35321000 7.63708000 23.77138000 0.00123800 -0.00234300 -0.00223200 +Ge 8.96709000 0.71162000 22.41072000 -0.00129100 0.00084500 -0.00133100 +Ge 6.19833000 3.48213000 22.40181000 -0.00062000 0.00126800 -0.01480800 +Ge 7.58249000 4.86477000 23.77207000 0.00004400 0.00007800 -0.00203500 +Ge 6.19719000 6.26551000 19.68643000 -0.00527100 0.00445200 0.02166400 +Ge 7.58396000 7.64438000 21.05382000 -0.00395400 0.00222000 0.00753400 +Ge 8.96953000 9.02955000 19.68875000 -0.00982200 0.00184100 0.01613300 +Ge 10.35616000 10.41412000 21.05121000 -0.00484000 0.00057300 0.00485300 +Ge 10.35049000 2.09492000 23.78020000 -0.00075900 -0.00219200 0.00310400 +Ge 0.63944000 6.29333000 14.26442000 -0.01121000 0.00591900 -0.02205900 +Ge 8.95184000 3.48454000 9.07560000 0.00086300 -0.00155700 0.01653200 +Ge 0.66459000 3.49605000 16.94593000 -0.00563400 -0.00022100 -0.00127500 +Ge 4.81266000 2.09870000 18.34381000 -0.00077200 -0.00062900 0.00253700 +Ge 3.42889000 0.71730000 16.97671000 -0.00109900 0.00114100 0.01365800 +Ge 4.83145000 4.85354000 15.60260000 0.00715800 0.00286900 0.00147300 +Ge 3.46446000 3.45491000 14.22950000 0.01007100 -0.00483200 -0.02597200 +Ge 2.05947000 2.10326000 15.60667000 -0.01123200 -0.02087600 -0.00490700 +Ge 0.66242000 0.71158000 14.26349000 -0.00389200 0.00156900 -0.00929500 +Ge 2.05004000 4.87436000 18.31961000 -0.00572600 -0.00826800 0.00677200 +Si 8.98998000 6.23377000 11.66734000 -0.00789900 0.02158300 -0.01475400 +Si 3.47069000 3.49976000 9.02669000 -0.01749100 -0.01505000 0.01252600 +Si 7.56186000 2.10362000 10.38748000 0.01784700 0.00874800 -0.01239100 +Si 2.03664000 7.68221000 10.33028000 0.01328300 -0.00447700 -0.01856800 +Si 0.65365000 8.97969000 11.62955000 -0.00615100 0.02504900 0.00188400 +Si 4.75978000 10.41491000 10.32528000 0.01614100 -0.02374600 -0.00951200 +Si 10.36513000 7.62412000 12.89652000 -0.01178600 -0.00234900 0.01386000 +Si 7.57910000 4.87006000 12.88453000 -0.00827200 -0.00748200 -0.01216300 +Si 7.57707000 2.09205000 0.42703000 0.00095100 0.00165000 0.00702000 +Si 2.03764000 10.39809000 2.88602000 0.00613000 0.00338200 -0.00677700 +Si 6.19265000 0.70972000 25.06737000 0.00011600 0.00222000 0.00741000 +Si 6.20435000 3.48276000 11.63958000 -0.00820400 0.00334100 -0.00145300 +Si 8.96171000 3.47831000 25.06924000 -0.00159900 0.00036000 0.00591500 +Si 10.34743000 4.86365000 0.42427000 0.00015100 0.00425000 0.00556400 +Si 8.96280000 0.70383000 1.65157000 0.00216000 0.00339500 0.00190400 +Si 10.34716000 2.09065000 2.87724000 0.00316600 0.00306900 -0.01887100 +Si 8.94073000 0.73129000 11.60494000 0.01160800 -0.01148300 -0.00065000 +Si 10.32476000 4.90390000 10.35996000 -0.00488900 -0.01932200 -0.01099400 +Si 8.97136000 9.00894000 9.00760000 -0.00312900 -0.00394100 0.02688300 +Si 3.48263000 0.71879000 11.63192000 -0.03833300 -0.01264800 0.00698500 +Si 2.03947000 2.08936000 0.42291000 0.00272500 -0.00239000 0.00019500 +Si 3.42686000 3.47600000 25.06891000 0.00281800 0.00089800 0.00541200 +Si 4.81141000 4.86073000 0.42737000 0.00415000 0.00005500 0.00493400 +Si 3.41994000 0.70471000 1.65628000 0.00533700 0.00452200 0.00744500 +Si 4.80379000 2.09048000 2.88480000 0.00223600 0.00534700 0.00366700 +Si 0.65110000 3.47286000 1.64697000 0.00302600 -0.00041000 -0.00332100 +Si 2.03716000 4.85284000 2.87440000 0.00602800 -0.00005900 -0.01514400 +Si 0.65271000 6.24966000 25.06724000 -0.00137000 0.00128000 0.00696400 +Si 2.03599000 7.63230000 0.42748000 0.00111100 0.00017800 0.00745500 +Si 3.42250000 9.01827000 25.07077000 -0.00023500 0.00039400 0.00911900 +Si 4.80842000 10.40403000 0.42582000 0.00082900 0.00441500 0.00682200 +Si 3.42118000 6.24396000 1.65220000 0.00467400 0.00119200 0.00310800 +Si 4.80536000 7.63119000 2.87791000 -0.00013200 0.00801700 -0.01709300 +Si 0.65066000 9.01444000 1.65928000 -0.00122800 0.00159800 0.00736100 +Si 4.83250000 2.10375000 12.88814000 0.01626300 -0.00177600 0.02018200 +Si 4.82906000 4.80286000 10.33752000 -0.00037300 0.00891400 -0.00081000 +Si 6.19288000 3.47426000 1.65939000 0.00173800 0.00456200 0.01092700 +Si 3.41135000 9.03132000 9.06701000 0.00084900 -0.00418400 0.01684500 +Si 7.57963000 4.85720000 2.88876000 0.00284000 0.00473200 -0.00449900 +Si 10.35117000 10.40051000 0.42598000 0.00432500 0.00135500 0.00287200 +Si 7.57917000 7.62912000 0.42315000 0.00141000 -0.00203700 0.00019000 +Si 6.19265000 0.69427000 4.09170000 0.00562400 0.00252500 -0.00358100 +Si 7.57902000 2.07402000 5.31581000 -0.00592600 0.00524600 0.00765500 +Si 8.96834000 3.47090000 4.11057000 0.00600700 0.00413200 -0.01207300 +Si 10.35827000 4.85608000 5.33290000 0.00625700 0.00576500 -0.00137900 +Si 8.96010000 0.70223000 6.56136000 -0.00297300 0.00008700 -0.00049300 +Si 10.34347000 2.09437000 7.77858000 0.00977300 -0.00839700 0.00939500 +Si 6.19068000 3.46597000 6.52421000 0.01545000 -0.00119200 -0.00684400 +Si 2.07007000 10.35865000 7.75494000 -0.01518600 0.02187600 0.00989100 +Si 7.57543000 4.84630000 7.74146000 -0.00191500 0.01016600 -0.01473900 +Si 7.56325000 7.62965000 5.33642000 -0.00056200 0.00068500 -0.00276200 +Si 8.95631000 9.01280000 4.11467000 -0.00518900 0.00518600 -0.01413800 +Si 10.34653000 10.40332000 5.32885000 0.00051800 0.01695200 -0.00016000 +Si 8.96296000 6.24373000 6.54193000 0.00111400 0.00466800 0.01006800 +Si 10.33455000 7.64849000 7.75819000 -0.01295400 0.00585100 -0.01740800 +Si 6.18387000 9.01279000 6.57645000 0.00578000 0.00720600 -0.00443400 +Si 7.58934000 10.38625000 7.79351000 0.00760500 0.00303500 -0.00932200 +Si 6.18747000 6.24605000 4.10141000 -0.00338400 0.00168500 -0.00128400 +Si 0.65678000 9.00728000 6.53134000 0.00201800 -0.00333300 0.00333300 +Si 4.77264000 7.65610000 7.80892000 -0.00851400 0.01783100 0.01989600 +Si 3.41526000 6.25378000 6.56965000 0.00415200 -0.00628300 -0.02042000 +Si 8.96610000 9.01617000 25.06853000 0.00188500 -0.00010500 0.00394000 +Si 8.95959000 6.24371000 1.65549000 0.00010100 -0.00023200 0.00852300 +Si 10.34092000 7.62994000 2.88415000 -0.00000700 0.00232500 0.00179500 +Si 6.19180000 9.01257000 1.64876000 0.00309900 0.00025800 -0.00315300 +Si 7.58068000 10.39243000 2.87451000 0.00353400 0.00289600 -0.01415200 +Si 0.64874000 0.70590000 4.10172000 0.00925700 0.01109700 -0.00547200 +Si 2.03272000 2.08480000 5.33463000 -0.00276200 0.00086400 -0.00624100 +Si 3.41694000 3.47496000 4.11188000 -0.00019100 0.00579400 -0.00753100 +Si 4.79847000 4.87047000 5.33181000 0.01147400 0.01135600 0.00181400 +Si 3.42885000 0.70319000 6.55091000 0.00703400 0.01246000 0.00388600 +Si 4.80042000 2.11016000 7.76744000 -0.00228900 0.01660500 -0.02121600 +Si 0.66116000 3.47515000 6.57000000 0.00748200 0.02162900 -0.00100400 +Si 2.05948000 4.84782000 7.80208000 -0.00163400 -0.00331500 -0.00142700 +Si 0.64997000 6.23619000 4.09149000 0.00812600 0.00167600 -0.00610500 +Si 2.03542000 7.61524000 5.31668000 -0.00309000 0.00205700 -0.01729000 +Si 3.42396000 9.01301000 4.10978000 0.01078900 0.00039700 -0.00907100 +Si 4.81509000 10.39770000 5.33212000 0.01034300 0.00219300 -0.01947700 +Si 6.19541000 6.24454000 25.06707000 -0.00008400 -0.00097400 0.00193200 +Si 0.65516000 0.70496000 25.06675000 0.00040400 -0.00040600 0.00274000 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.867521286" Properties=species:S:1:pos:R:3:forces:R:3 magmom=4e-07 stress="-0.054065150418152956 0.000968557386154564 4.5875092075241946e-06 0.000968557386154564 -0.05406121202589452 4.622461658629141e-05 4.5875092075241946e-06 4.622461658629141e-05 -0.08154469257875219" free_energy=-777.6853598 energy=-777.68528346 pbc="T T T" +Ge 2.04935000 10.41758000 18.35008000 -0.00153700 -0.00026300 0.00442100 +Ge 8.97397000 6.26010000 16.97859000 -0.00370300 -0.00554000 0.01426600 +Ge 10.35743000 7.63831000 18.34813000 -0.00669600 -0.00461100 0.00301000 +Ge 6.21683000 9.02930000 16.94401000 -0.00600100 0.00380900 0.00467300 +Ge 7.59094000 10.41421000 18.32237000 -0.00151200 -0.00460800 -0.00561600 +Ge 0.65504000 0.72563000 19.68787000 -0.00184400 0.00014100 0.02400300 +Ge 2.04118000 2.10283000 21.05686000 0.00027000 0.00416200 0.00144200 +Ge 10.36213000 10.39292000 15.61467000 0.00260600 -0.00650200 -0.01808100 +Ge 3.42295000 3.48852000 19.69003000 -0.00167100 -0.00494100 0.01520600 +Ge 3.42774000 0.70996000 22.40405000 0.00040400 -0.00253600 0.00475800 +Ge 4.81317000 2.09657000 23.77138000 0.00042400 -0.00045600 -0.00772600 +Ge 0.65692000 3.48148000 22.41657000 -0.00141100 0.00042600 0.01775700 +Ge 2.04320000 4.86609000 23.78150000 0.00071600 0.00170900 0.00507100 +Ge 0.66892000 6.25019000 19.69055000 -0.00227200 -0.00046800 0.01328900 +Ge 2.05226000 7.63837000 21.05217000 0.00343800 -0.00250500 -0.00996500 +Ge 4.81348000 4.87409000 21.04967000 -0.00743400 -0.00099600 -0.00470100 +Ge 3.44086000 9.01766000 19.68213000 0.00097300 -0.00158300 0.00975700 +Ge 9.00896000 9.00412000 14.21694000 -0.00524200 -0.00071400 0.00744700 +Ge 6.24251000 6.22208000 14.24613000 0.00186300 -0.01166400 -0.00817900 +Ge 3.42605000 9.02844000 14.26782000 -0.01191300 0.00192500 0.00173700 +Ge 4.81544000 10.42475000 15.61445000 -0.00941800 -0.00053300 -0.02002000 +Ge 3.44072000 6.24663000 16.94792000 -0.00674500 -0.00125300 0.00406400 +Ge 4.82435000 7.64323000 18.30679000 0.00061300 -0.00605100 -0.00249600 +Ge 0.66075000 9.03245000 16.99750000 -0.00111800 -0.00391900 0.00941000 +Ge 6.17331000 6.21270000 9.03136000 0.01164100 0.01564200 0.00823800 +Ge 7.61112000 7.63982000 15.59645000 0.00044000 -0.01108000 -0.01453700 +Ge 6.17668000 0.76060000 14.25655000 0.00333000 -0.01204200 0.01096500 +Ge 8.92916000 3.51660000 14.23360000 0.00008100 -0.00787900 -0.00220900 +Ge 10.33898000 4.87704000 15.60309000 0.00228500 0.01044200 -0.01407900 +Ge 8.97178000 0.71698000 16.94791000 -0.00569500 -0.00637100 0.00478000 +Ge 10.36191000 2.10372000 18.31038000 -0.00479400 -0.00777500 -0.00300800 +Ge 6.19882000 3.49149000 16.99766000 -0.00067600 -0.00117800 0.01569000 +Ge 7.58911000 4.88039000 18.34714000 -0.00411200 0.00065300 0.00242300 +Ge 7.57695000 2.12516000 15.62418000 -0.01395800 -0.00701500 -0.00842800 +Ge 2.03879000 7.65445000 15.63550000 -0.00851900 -0.00164400 -0.01919600 +Ge 4.81893000 10.40395000 21.05366000 -0.00028600 -0.00511300 -0.00629300 +Ge 4.81123000 7.63504000 23.78166000 -0.00210800 -0.00098100 0.00455300 +Ge 2.04576000 10.40886000 12.88733000 -0.00365000 -0.00586400 0.01566800 +Ge 0.63944000 3.49814000 11.60531000 0.00087300 -0.01587700 0.00306600 +Ge 10.32687000 10.37636000 10.35138000 -0.01114300 0.00376700 0.00180100 +Ge 6.18888000 0.71761000 9.06409000 -0.00531400 0.00214800 -0.00440400 +Ge 7.63013000 7.61209000 10.32960000 -0.00985600 0.01238900 0.00017900 +Ge 3.43379000 6.24819000 11.56561000 0.00150300 -0.00593300 0.01034300 +Ge 7.58304000 10.40674000 23.78090000 0.00032800 0.00157800 0.00466400 +Ge 2.04281000 4.88319000 12.95093000 -0.01278300 0.00078600 -0.01277200 +Ge 6.18423000 9.05121000 11.59414000 0.01106100 -0.00907100 0.00527000 +Ge 7.59225000 10.44381000 12.93459000 0.00439100 0.00598300 -0.02079900 +Ge 0.67814000 0.68589000 9.01412000 -0.00320600 0.00114000 0.01512700 +Ge 10.31853000 2.08012000 12.92596000 0.00326600 -0.00503900 -0.02137600 +Ge 4.82456000 7.62487000 12.94283000 -0.00056900 -0.00058900 -0.01492400 +Ge 2.10767000 2.09984000 10.32341000 -0.01453900 0.00637600 -0.00183000 +Ge 0.65001000 6.26823000 9.05687000 -0.00800500 -0.00143200 -0.00879500 +Ge 3.42823000 6.25064000 22.41284000 -0.00011000 -0.00002800 0.01289400 +Ge 6.19759000 9.02126000 22.41632000 -0.00164400 0.00100900 0.01765100 +Ge 8.96840000 6.25086000 22.40328000 0.00047400 -0.00087400 0.00311900 +Ge 0.65998000 9.02237000 22.40319000 0.00093100 -0.00046500 0.00173100 +Ge 2.04362000 10.40474000 23.77436000 0.00083800 -0.00147000 -0.00515600 +Ge 6.20391000 0.70896000 19.68879000 -0.00346800 -0.00428600 0.01122800 +Ge 7.58971000 2.09812000 21.04880000 0.00172100 -0.00197500 -0.00967900 +Ge 8.97926000 3.48073000 19.68275000 -0.00308000 -0.00003700 0.00887000 +Ge 10.36036000 4.86539000 21.05288000 -0.00057800 -0.00643300 -0.00619100 +Ge 10.35315000 7.63670000 23.77171000 0.00008100 -0.00175700 -0.00787900 +Ge 8.96672000 0.71156000 22.41090000 -0.00055900 -0.00018100 0.01315000 +Ge 6.19825000 3.48211000 22.40089000 -0.00044700 -0.00113000 0.00069500 +Ge 7.58269000 4.86469000 23.77183000 -0.00045900 -0.00117400 -0.00631700 +Ge 6.19549000 6.26689000 19.68816000 0.00115000 -0.00426300 0.02155600 +Ge 7.58309000 7.64466000 21.05534000 -0.00241100 0.00343100 0.00047500 +Ge 8.96791000 9.03015000 19.69006000 -0.00417100 -0.00050900 0.01579100 +Ge 10.35561000 10.41422000 21.05246000 -0.00750100 -0.00243800 -0.00394000 +Ge 10.35027000 2.09479000 23.78065000 -0.00201800 -0.00012700 0.00354400 +Ge 0.63864000 6.29288000 14.26517000 -0.00734500 0.00946300 0.00594200 +Ge 8.95088000 3.48619000 9.07566000 0.00028100 -0.00114300 -0.01491500 +Ge 0.66395000 3.49537000 16.94480000 -0.00127100 -0.00765200 0.00657900 +Ge 4.81171000 2.09792000 18.34620000 -0.00216500 0.00268100 0.00164100 +Ge 3.42795000 0.71721000 16.97823000 0.00149700 -0.00574000 0.01116100 +Ge 4.83188000 4.85170000 15.60259000 0.00559400 -0.00621900 -0.00878400 +Ge 3.46520000 3.45347000 14.22664000 0.00153100 -0.00318800 0.00911900 +Ge 2.05913000 2.10190000 15.60631000 -0.00006500 -0.00984100 -0.01641000 +Ge 0.66280000 0.70960000 14.26296000 -0.00490600 -0.00406000 -0.00442100 +Ge 2.04901000 4.87306000 18.31986000 -0.00053600 -0.00563300 -0.00307300 +Si 8.99004000 6.23400000 11.66526000 -0.00025300 -0.00770000 0.00354900 +Si 3.47031000 3.49935000 9.02578000 0.00193500 0.00015200 0.00922800 +Si 7.56346000 2.10383000 10.38471000 0.01081200 -0.00750800 0.01175700 +Si 2.03487000 7.68225000 10.33053000 0.00908300 -0.00399500 -0.00583500 +Si 0.65162000 8.98103000 11.62852000 -0.00382400 -0.01333900 0.00536500 +Si 4.76071000 10.41471000 10.32505000 -0.00057800 -0.00098700 -0.00116200 +Si 10.36527000 7.62237000 12.89573000 0.00390700 -0.00525200 -0.00158700 +Si 7.57837000 4.86903000 12.88295000 0.00091500 -0.00386000 -0.01078100 +Si 7.57720000 2.09237000 0.42847000 -0.00129000 0.00354600 0.00034900 +Si 2.03849000 10.39874000 2.88604000 0.00357800 0.00274400 -0.00380700 +Si 6.19279000 0.71004000 25.06829000 -0.00019500 0.00304500 0.00900500 +Si 6.20473000 3.48053000 11.63770000 -0.01183700 0.00896100 0.00523800 +Si 8.96147000 3.47838000 25.06968000 0.00125700 0.00211300 0.00926700 +Si 10.34743000 4.86385000 0.42541000 -0.00203300 0.00236900 -0.00171400 +Si 8.96363000 0.70435000 1.65180000 0.00295300 0.00104700 -0.00535900 +Si 10.34780000 2.09139000 2.87615000 0.00551100 0.00005700 -0.01386900 +Si 8.94072000 0.73002000 11.60440000 0.00157800 0.00107000 -0.00153200 +Si 10.32468000 4.90263000 10.35818000 -0.00253300 0.00281700 0.00607000 +Si 8.97097000 9.00881000 9.00819000 0.00700500 0.00368500 -0.00466800 +Si 3.48003000 0.71783000 11.63214000 0.00887100 -0.00547400 -0.00408600 +Si 2.03986000 2.08890000 0.42337000 0.00424100 -0.00170100 -0.00622900 +Si 3.42721000 3.47612000 25.06963000 0.00422300 -0.00044700 0.00625800 +Si 4.81222000 4.86062000 0.42851000 0.00238100 0.00046700 -0.00254900 +Si 3.42074000 0.70564000 1.65752000 0.00548600 0.00518400 0.00324900 +Si 4.80412000 2.09168000 2.88613000 0.00419400 0.00216200 0.00091600 +Si 0.65176000 3.47270000 1.64665000 0.00368100 0.00349800 -0.00971200 +Si 2.03816000 4.85249000 2.87310000 0.00089800 0.00304200 -0.01365100 +Si 0.65261000 6.24982000 25.06814000 -0.00086700 0.00321500 0.00909800 +Si 2.03599000 7.63241000 0.42896000 -0.00031100 -0.00014200 0.00108700 +Si 3.42240000 9.01833000 25.07179000 0.00103500 0.00233300 0.01155400 +Si 4.80851000 10.40454000 0.42713000 0.00012700 0.00295300 -0.00132100 +Si 3.42199000 6.24421000 1.65261000 0.00427800 0.00185900 -0.00439900 +Si 4.80595000 7.63216000 2.87678000 0.00396000 0.00087700 -0.01395400 +Si 0.65084000 9.01483000 1.66053000 0.00024800 0.00157800 0.00522000 +Si 4.83330000 2.10220000 12.88828000 0.00774100 -0.00940300 -0.00544600 +Si 4.82971000 4.80282000 10.33727000 -0.01600100 -0.00229200 -0.00260400 +Si 6.19354000 3.47495000 1.66106000 0.00123900 0.00103700 0.00579100 +Si 3.40958000 9.03166000 9.07056000 -0.00490100 0.01622500 -0.01943600 +Si 7.58019000 4.85789000 2.88958000 -0.00103000 0.00639300 -0.00343300 +Si 10.35192000 10.40058000 0.42679000 0.00080600 0.00044500 -0.00340100 +Si 7.57932000 7.62867000 0.42352000 0.00324500 -0.00268400 -0.00583600 +Si 6.19383000 0.69428000 4.09047000 0.01011400 0.00856000 -0.00369500 +Si 7.58035000 2.07419000 5.31463000 0.00246100 0.00055800 0.00178700 +Si 8.96978000 3.47170000 4.10918000 0.00337400 -0.00056400 -0.00014000 +Si 10.35987000 4.85636000 5.33192000 -0.00166600 0.01341800 0.00193400 +Si 8.96128000 0.70317000 6.56179000 -0.00004500 0.00762900 -0.00081600 +Si 10.34408000 2.09544000 7.78063000 -0.00038600 0.00563300 -0.01448100 +Si 6.19227000 3.46667000 6.52084000 0.00759000 0.00692100 -0.00224400 +Si 2.06949000 10.36005000 7.75393000 0.00602200 0.00279000 0.00379500 +Si 7.57516000 4.84782000 7.73866000 0.01127100 -0.00269300 -0.00942500 +Si 7.56232000 7.63169000 5.33559000 0.00527100 -0.00704300 0.00288500 +Si 8.95587000 9.01410000 4.11396000 0.00200200 0.00676500 -0.00327300 +Si 10.34680000 10.40546000 5.32735000 0.00549400 0.00662400 0.00196700 +Si 8.96322000 6.24502000 6.54000000 0.00103700 0.00159800 0.00033000 +Si 10.33404000 7.65019000 7.75532000 0.00073200 0.00055800 0.00272900 +Si 6.18371000 9.01431000 6.57655000 -0.00178100 -0.00316000 0.00400800 +Si 7.59034000 10.38682000 7.79253000 0.00449100 0.00268900 0.00093900 +Si 6.18766000 6.24728000 4.10090000 -0.00221500 0.00576600 -0.00491700 +Si 0.65793000 9.00686000 6.52745000 0.00227400 0.01107900 0.01414700 +Si 4.77141000 7.65864000 7.81150000 -0.00361600 0.00354400 -0.00004700 +Si 3.41557000 6.25491000 6.56869000 0.00667500 0.00497000 0.00187200 +Si 8.96637000 9.01614000 25.06913000 0.00403300 -0.00041200 0.00567500 +Si 8.95960000 6.24385000 1.65655000 0.00356800 0.00468900 0.00319800 +Si 10.34049000 7.63081000 2.88488000 0.00335100 -0.00308500 -0.00068500 +Si 6.19257000 9.01273000 1.64851000 0.00343900 0.00290500 -0.00934400 +Si 7.58166000 10.39259000 2.87323000 -0.00333800 0.00738800 -0.01447300 +Si 0.64992000 0.70765000 4.10078000 0.00202200 0.00393800 -0.00683900 +Si 2.03269000 2.08600000 5.33391000 0.00244200 0.00504000 0.00143300 +Si 3.41718000 3.47645000 4.11195000 0.00388200 0.00649000 0.00048000 +Si 4.79882000 4.87309000 5.33149000 0.01291700 -0.00537000 -0.00244400 +Si 3.43027000 0.70482000 6.54919000 -0.00235600 -0.00580000 0.00503200 +Si 4.80136000 2.11247000 7.76425000 0.00547800 0.00322200 0.00218800 +Si 0.66197000 3.47647000 6.57034000 -0.00295600 0.00628200 0.00002600 +Si 2.05973000 4.84850000 7.80172000 0.00097900 0.01122400 0.00451500 +Si 0.65119000 6.23623000 4.08954000 0.00007100 -0.00177900 -0.00632700 +Si 2.03701000 7.61484000 5.31315000 -0.00367500 0.00718100 -0.00532900 +Si 3.42575000 9.01370000 4.10852000 0.00326800 0.00259900 -0.00906300 +Si 4.81656000 10.39821000 5.33013000 0.00086300 0.00775400 -0.00461100 +Si 6.19550000 6.24420000 25.06692000 0.00150400 -0.00059500 0.00546700 +Si 0.65530000 0.70488000 25.06674000 0.00173200 -0.00041300 0.00509000 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.867521286" Properties=species:S:1:pos:R:3:forces:R:3 magmom=2e-07 stress="-0.05406478216911453 0.0009762718914341557 5.667290286301998e-06 0.0009762718914341557 -0.054060918674965604 4.6536692042585573e-05 5.667290286301998e-06 4.6536692042585573e-05 -0.08154342555239964" free_energy=-777.68536576 energy=-777.68529407 pbc="T T T" +Ge 2.04933000 10.41764000 18.35038000 -0.00125000 -0.00044700 0.00369800 +Ge 8.97386000 6.26009000 16.97875000 -0.00343100 -0.00569600 0.01424600 +Ge 10.35734000 7.63825000 18.34837000 -0.00653600 -0.00475700 0.00265200 +Ge 6.21689000 9.02913000 16.94385000 -0.00647700 0.00474800 0.00540600 +Ge 7.59083000 10.41412000 18.32235000 -0.00129300 -0.00452400 -0.00624000 +Ge 0.65495000 0.72570000 19.68802000 -0.00172800 -0.00004400 0.02397300 +Ge 2.04110000 2.10284000 21.05701000 0.00065200 0.00433200 0.00068100 +Ge 10.36207000 10.39280000 15.61468000 0.00265400 -0.00757600 -0.01939300 +Ge 3.42283000 3.48854000 19.69015000 -0.00126100 -0.00550300 0.01507800 +Ge 3.42775000 0.70994000 22.40400000 0.00037200 -0.00257600 0.00609900 +Ge 4.81318000 2.09656000 23.77141000 0.00034500 -0.00033800 -0.00827000 +Ge 0.65691000 3.48151000 22.41663000 -0.00147500 0.00043300 0.01894900 +Ge 2.04319000 4.86610000 23.78160000 0.00083600 0.00174000 0.00490200 +Ge 0.66899000 6.25008000 19.69063000 -0.00267700 0.00028800 0.01324800 +Ge 2.05228000 7.63835000 21.05224000 0.00339000 -0.00242900 -0.01104100 +Ge 4.81341000 4.87409000 21.04975000 -0.00752600 -0.00092000 -0.00539100 +Ge 3.44097000 9.01754000 19.68212000 0.00052100 -0.00128300 0.00993600 +Ge 9.00901000 9.00392000 14.21661000 -0.00615100 0.00127000 0.01049900 +Ge 6.24246000 6.22199000 14.24607000 0.00260900 -0.01196800 -0.00756900 +Ge 3.42601000 9.02830000 14.26771000 -0.01387200 0.00387100 0.00248400 +Ge 4.81532000 10.42464000 15.61452000 -0.00943600 0.00032100 -0.02111900 +Ge 3.44077000 6.24642000 16.94787000 -0.00758100 -0.00035200 0.00456500 +Ge 4.82438000 7.64316000 18.30669000 0.00013900 -0.00626000 -0.00308500 +Ge 0.66066000 9.03251000 16.99782000 -0.00097200 -0.00402400 0.00842400 +Ge 6.17328000 6.21257000 9.03123000 0.01273100 0.01882400 0.00962500 +Ge 7.61118000 7.63974000 15.59639000 0.00098000 -0.01148700 -0.01596000 +Ge 6.17665000 0.76060000 14.25661000 0.00339600 -0.01274400 0.01294000 +Ge 8.92909000 3.51647000 14.23358000 0.00013600 -0.00751200 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3.51323000 14.23231000 0.00061600 -0.00124500 0.00307200 +Ge 10.33651000 4.87724000 15.60275000 -0.00201300 -0.01281900 0.00348500 +Ge 8.97003000 0.71364000 16.94669000 0.00132300 -0.00433200 -0.00314300 +Ge 10.36058000 2.10028000 18.30960000 -0.00008700 -0.00382400 -0.00404800 +Ge 6.19775000 3.49144000 17.00347000 -0.00046200 -0.00412400 -0.00181900 +Ge 7.58730000 4.88077000 18.35272000 -0.00049500 -0.00121300 -0.00187700 +Ge 7.57355000 2.12487000 15.62613000 0.00379700 -0.00161200 -0.00109500 +Ge 2.03644000 7.65476000 15.63656000 -0.00142400 0.00038000 0.00644800 +Ge 4.81894000 10.40152000 21.05478000 0.00010200 -0.00210200 0.00432000 +Ge 4.81036000 7.63495000 23.78460000 -0.00194400 -0.00089800 0.01055800 +Ge 2.04389000 10.40622000 12.88671000 -0.00031200 0.00405900 -0.01215200 +Ge 0.63849000 3.49648000 11.60501000 0.00605500 0.00301800 -0.00372100 +Ge 10.32524000 10.37630000 10.35106000 0.00598100 -0.01360300 0.00399900 +Ge 6.18866000 0.71884000 9.06228000 0.00192400 -0.00119500 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0.00451900 -0.00118400 +Si 8.94084000 0.72939000 11.60310000 -0.00528900 0.00438600 -0.00485700 +Si 10.32466000 4.90166000 10.35748000 -0.00610600 0.00191000 -0.00666700 +Si 8.97180000 9.00967000 9.00628000 -0.00368100 0.00065400 0.00104300 +Si 3.47973000 0.71627000 11.63113000 -0.00292300 -0.00828200 0.00225500 +Si 2.04152000 2.08808000 0.42264000 0.00497600 -0.00075200 -0.00604200 +Si 3.42883000 3.47599000 25.07091000 0.00517900 -0.00163200 -0.00471900 +Si 4.81390000 4.86030000 0.42931000 0.00262100 -0.00174600 -0.00547200 +Si 3.42277000 0.70785000 1.65918000 0.00153000 0.00234700 -0.00002400 +Si 4.80533000 2.09373000 2.88812000 -0.00067000 0.00415400 0.00071900 +Si 0.65349000 3.47325000 1.64332000 0.00278600 0.00233900 -0.00521100 +Si 2.03965000 4.85275000 2.86942000 0.00356100 0.00011000 -0.00092100 +Si 0.65217000 6.25094000 25.07044000 -0.00125800 0.00552200 -0.00033000 +Si 2.03572000 7.63300000 0.43100000 -0.00269500 0.00389400 -0.00244900 +Si 3.42214000 9.01906000 25.07480000 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0.00451000 0.00505300 -0.00433500 +Si 10.36115000 4.85910000 5.33081000 0.00295600 -0.00324600 -0.00232600 +Si 8.96289000 0.70559000 6.56188000 0.00069700 -0.00670800 -0.00488700 +Si 10.34506000 2.09796000 7.77939000 0.00900700 -0.00534300 -0.00007400 +Si 6.19511000 3.46861000 6.51709000 0.00018200 -0.00174800 0.00527400 +Si 2.06959000 10.36282000 7.75324000 -0.00687900 0.01299800 0.00421800 +Si 7.57673000 4.84965000 7.73488000 -0.00476600 0.01136000 0.01073000 +Si 7.56229000 7.63339000 5.33503000 0.00136800 0.00884200 -0.00151200 +Si 8.95596000 9.01714000 4.11328000 0.00134000 0.00347400 0.00207300 +Si 10.34842000 10.40883000 5.32604000 0.00233900 -0.00011500 0.00095600 +Si 8.96425000 6.24730000 6.53748000 0.00131800 0.00559600 0.00139400 +Si 10.33445000 7.65223000 7.75308000 0.00542100 0.00337500 -0.00435600 +Si 6.18314000 9.01526000 6.57740000 0.00299900 0.00305300 -0.00437800 +Si 7.59176000 10.38813000 7.79174000 -0.00750500 0.00582900 -0.00602400 +Si 6.18783000 6.25029000 4.09909000 0.00400600 0.00187200 0.00120900 +Si 0.65973000 9.00916000 6.52598000 -0.00004400 0.00168000 0.00081800 +Si 4.77005000 7.66147000 7.81362000 0.00744900 -0.00188800 -0.00187100 +Si 3.41732000 6.25767000 6.56826000 -0.00084800 -0.00002400 -0.00590800 +Si 8.96780000 9.01574000 25.07020000 0.00512600 -0.00160000 -0.00474600 +Si 8.96040000 6.24514000 1.65776000 0.00087000 0.00164500 0.00088300 +Si 10.34068000 7.63172000 2.88578000 -0.00043300 0.00630300 0.00282600 +Si 6.19435000 9.01349000 1.64539000 0.00310100 0.00193700 -0.00674300 +Si 7.58226000 10.39417000 2.86926000 0.00521800 -0.00090900 0.00099800 +Si 0.65174000 0.71037000 4.09845000 0.00308800 0.00435700 0.00523300 +Si 2.03349000 2.08873000 5.33382000 0.00131300 0.00112800 0.00014100 +Si 3.41823000 3.47958000 4.11233000 -0.00201800 -0.00010800 -0.00145700 +Si 4.80117000 4.87525000 5.33044000 -0.00209100 0.00872700 0.00114500 +Si 3.43136000 0.70577000 6.54810000 0.00410000 0.00840400 -0.00022500 +Si 4.80349000 2.11548000 7.76175000 -0.00435600 -0.00394600 0.00131200 +Si 0.66264000 3.47931000 6.57053000 0.00830700 0.01013700 -0.00442700 +Si 2.06092000 4.85157000 7.80217000 -0.00130900 0.00390800 -0.00702500 +Si 0.65276000 6.23581000 4.08612000 0.00511200 0.00704400 0.00520000 +Si 2.03827000 7.61628000 5.30918000 -0.00031600 0.00526900 0.00971500 +Si 3.42842000 9.01511000 4.10525000 0.00155200 0.00266700 0.00287100 +Si 4.81862000 10.40038000 5.32763000 0.00136300 -0.00109300 0.00414100 +Si 6.19623000 6.24339000 25.06731000 0.00438800 -0.00191900 -0.00162600 +Si 0.65610000 0.70444000 25.06718000 0.00437900 -0.00342700 -0.00106400 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.867521286" Properties=species:S:1:pos:R:3:forces:R:3 magmom=0.0 stress="-0.054066342546395994 0.000880121443349924 -6.048022342980878e-06 0.000880121443349924 -0.05406392708236428 4.655541656996322e-05 -6.048022342980878e-06 4.655541656996322e-05 -0.08152628636833995" free_energy=-777.68760843 energy=-777.68747711 pbc="T T T" +Ge 2.04812000 10.41818000 18.35681000 -0.00589300 -0.00237100 -0.01350700 +Ge 8.97142000 6.25828000 16.98271000 0.00036500 -0.00002400 -0.00186600 +Ge 10.35451000 7.63660000 18.35382000 0.00130600 -0.00142200 -0.01549500 +Ge 6.21553000 9.02722000 16.94028000 -0.00328600 -0.00809200 0.00435800 +Ge 7.58851000 10.41154000 18.32194000 -0.00525200 -0.00424800 -0.01585400 +Ge 0.65301000 0.72684000 19.69430000 -0.00219400 0.00059200 0.00380900 +Ge 2.03982000 2.10406000 21.06193000 -0.00377700 -0.00284000 0.00639800 +Ge 10.36146000 10.38841000 15.61212000 0.00013500 0.00128800 0.00608000 +Ge 3.42039000 3.48749000 19.69363000 -0.00440000 0.00219000 0.00298500 +Ge 3.42808000 0.70869000 22.40471000 0.00219200 -0.00228500 0.00238600 +Ge 4.81370000 2.09634000 23.77070000 0.00188500 -0.00147200 -0.00195500 +Ge 0.65626000 3.48234000 22.42233000 -0.00116400 0.00239700 0.00997000 +Ge 2.04330000 4.86682000 23.78591000 -0.00053100 0.00214200 0.00801700 +Ge 0.66925000 6.24826000 19.69310000 0.00046900 -0.00535100 0.00121400 +Ge 2.05357000 7.63738000 21.05232000 -0.00214900 -0.00465400 0.00059400 +Ge 4.81031000 4.87375000 21.05182000 -0.00133600 -0.00154100 0.00570700 +Ge 3.44271000 9.01497000 19.68251000 0.00130600 -0.00241100 -0.00106100 +Ge 9.00747000 9.00211000 14.21355000 0.00111800 -0.01486000 0.00599900 +Ge 6.24249000 6.21784000 14.24262000 -0.00508400 -0.00629600 -0.00139800 +Ge 3.42209000 9.02644000 14.26611000 0.01063400 -0.01752000 0.00596200 +Ge 4.81080000 10.42259000 15.61251000 -0.00328800 -0.00625100 0.00512900 +Ge 3.43907000 6.24362000 16.94629000 0.00217900 -0.00665900 0.00302800 +Ge 4.82467000 7.63994000 18.30528000 -0.00056900 -0.00288500 -0.00944600 +Ge 0.65876000 9.03215000 17.00300000 -0.00003200 -0.00335200 0.00378200 +Ge 6.17522000 6.21493000 9.03171000 -0.01206200 -0.00831200 -0.01006300 +Ge 7.61124000 7.63541000 15.59309000 -0.00582400 0.00218500 0.00520700 +Ge 6.17661000 0.75658000 14.25904000 -0.00239300 0.00485600 -0.00461800 +Ge 8.92804000 3.51262000 14.23192000 0.00035000 -0.00006800 0.00806600 +Ge 10.33606000 4.87716000 15.60271000 -0.00121500 -0.01622700 0.00410200 +Ge 8.96984000 0.71297000 16.94619000 0.00064600 -0.00325300 0.00149700 +Ge 10.36025000 2.09964000 18.30967000 0.00207400 -0.00344000 -0.00951600 +Ge 6.19753000 3.49145000 17.00414000 0.00054300 -0.00634500 0.00108100 +Ge 7.58697000 4.88079000 18.35387000 0.00021800 -0.00104500 -0.00888500 +Ge 7.57315000 2.12484000 15.62650000 0.00347400 -0.00267000 -0.00374600 +Ge 2.03602000 7.65469000 15.63691000 -0.00088300 0.00270300 0.00511900 +Ge 4.81897000 10.40106000 21.05522000 -0.00036400 -0.00127800 0.00123600 +Ge 4.81016000 7.63497000 23.78542000 -0.00160600 -0.00196100 0.00851600 +Ge 2.04372000 10.40579000 12.88697000 -0.00217900 0.00679500 -0.02347000 +Ge 0.63801000 3.49635000 11.60493000 0.01461800 0.00200100 -0.00456900 +Ge 10.32534000 10.37643000 10.35088000 0.00267600 -0.02235400 0.00819900 +Ge 6.18871000 0.71915000 9.06203000 0.00104000 -0.00409700 0.00878900 +Ge 7.63071000 7.61353000 10.32874000 0.01809800 0.00868000 0.00403800 +Ge 3.43244000 6.24688000 11.56669000 -0.01019500 -0.00253600 -0.00929500 +Ge 7.58320000 10.40747000 23.78519000 -0.00089100 0.00145000 0.00727200 +Ge 2.03939000 4.88283000 12.95118000 0.00377400 -0.00839300 0.00638900 +Ge 6.18496000 9.05008000 11.59418000 -0.00079900 0.00450300 -0.00418000 +Ge 7.59247000 10.44449000 12.93218000 0.00008000 -0.00201000 0.00116500 +Ge 0.67626000 0.68636000 9.01676000 -0.00136000 0.01131500 -0.02224300 +Ge 10.31915000 2.07723000 12.92277000 -0.00868500 0.00309600 0.01113500 +Ge 4.82422000 7.62381000 12.94074000 -0.00318000 -0.00017300 0.01448800 +Ge 2.10691000 2.09974000 10.32293000 0.00850900 0.00830800 0.00243400 +Ge 0.64697000 6.26943000 9.05462000 0.01456700 -0.00572800 0.01164900 +Ge 3.42737000 6.25075000 22.41668000 -0.00254600 0.00249200 0.00668400 +Ge 6.19684000 9.02185000 22.42231000 -0.00142800 0.00303100 0.01035700 +Ge 8.96866000 6.25008000 22.40276000 0.00139800 -0.00317500 0.00144200 +Ge 0.66031000 9.02160000 22.40280000 0.00197900 -0.00183200 -0.00084600 +Ge 2.04395000 10.40365000 23.77436000 -0.00166400 -0.00277300 -0.00067900 +Ge 6.20312000 0.70623000 19.69070000 0.00163400 -0.00256600 0.00389500 +Ge 7.58999000 2.09635000 21.04861000 -0.00181900 -0.00320100 -0.00028200 +Ge 8.97978000 3.47845000 19.68330000 0.00179400 -0.00502700 0.00195300 +Ge 10.36057000 4.86251000 21.05375000 0.00050700 -0.00125400 0.00179100 +Ge 10.35337000 7.63599000 23.77087000 0.00390400 -0.00087200 -0.00258000 +Ge 8.96576000 0.71162000 22.41444000 -0.00263800 0.00207500 0.00632200 +Ge 6.19815000 3.48150000 22.39982000 0.00228900 -0.00201500 -0.00092900 +Ge 7.58288000 4.86396000 23.77071000 -0.00156800 -0.00199200 -0.00150300 +Ge 6.19343000 6.26754000 19.69399000 -0.00400000 0.00296300 0.00635400 +Ge 7.58107000 7.64611000 21.05952000 -0.00261000 -0.00171800 0.00642400 +Ge 8.96467000 9.03041000 19.69340000 -0.00354800 -0.00180500 0.00361000 +Ge 10.35279000 10.41358000 21.05509000 -0.00053800 -0.00105200 0.00395100 +Ge 10.34934000 2.09463000 23.78379000 -0.00102800 -0.00091400 0.00808600 +Ge 0.63683000 6.29354000 14.26764000 -0.00684800 -0.00373800 -0.00624900 +Ge 8.95015000 3.48764000 9.07154000 -0.00009600 -0.00861100 0.01419700 +Ge 0.66272000 3.49171000 16.94300000 -0.00524700 -0.00033500 0.00128000 +Ge 4.80959000 2.09691000 18.35108000 -0.00155200 -0.00658900 -0.01312100 +Ge 3.42691000 0.71549000 16.98104000 -0.00523800 -0.00062900 0.00444700 +Ge 4.83329000 4.84753000 15.60183000 -0.01003400 0.00837300 -0.00186500 +Ge 3.46545000 3.45087000 14.22476000 0.00358100 -0.00417400 -0.00598400 +Ge 2.05927000 2.09822000 15.60340000 -0.00445500 -0.00573500 0.00347200 +Ge 0.66118000 0.70630000 14.26079000 -0.00014300 0.00175200 0.01107100 +Ge 2.04746000 4.86997000 18.32011000 -0.00631000 -0.00174300 -0.01534400 +Si 8.98963000 6.23208000 11.66407000 -0.00386400 -0.00233900 -0.01077200 +Si 3.47003000 3.49962000 9.02460000 -0.00228100 -0.00264600 0.00634800 +Si 7.56477000 2.10354000 10.38420000 0.00208400 0.00777600 -0.01685900 +Si 2.03434000 7.68172000 10.32939000 0.01298700 -0.00702500 -0.01500500 +Si 0.64932000 8.97744000 11.62721000 0.00514800 0.01158700 0.00115200 +Si 4.76182000 10.41436000 10.32447000 0.00193600 0.00376800 -0.00961500 +Si 10.36500000 7.61879000 12.89386000 -0.00966200 0.00721300 0.01305000 +Si 7.57874000 4.86582000 12.87907000 -0.00489300 -0.01178300 0.00271500 +Si 7.57698000 2.09411000 0.43051000 -0.00238600 0.00355800 -0.00602100 +Si 2.04033000 10.40070000 2.88528000 0.00085900 0.00244800 -0.00228900 +Si 6.19266000 0.71180000 25.07078000 -0.00032600 0.00603200 0.00073600 +Si 6.20303000 3.47888000 11.63510000 -0.01139300 0.00593800 0.00775000 +Si 8.96096000 3.47942000 25.07174000 -0.00309900 0.00409100 0.00090600 +Si 10.34680000 4.86514000 0.42643000 0.00022500 0.00365100 -0.00624700 +Si 8.96550000 0.70554000 1.64927000 0.00283400 0.00328100 0.00024600 +Si 10.35011000 2.09299000 2.87214000 0.00010600 0.00413500 -0.00158700 +Si 8.94087000 0.72947000 11.60278000 -0.00795000 0.00358500 -0.00486700 +Si 10.32478000 4.90146000 10.35745000 -0.01122500 0.00406300 -0.01086500 +Si 8.97193000 9.00990000 9.00555000 -0.00546000 -0.00097300 0.00935700 +Si 3.47992000 0.71616000 11.63084000 -0.00819100 -0.01426400 0.00581400 +Si 2.04192000 2.08796000 0.42247000 0.00444200 -0.00119400 -0.00787900 +Si 3.42922000 3.47591000 25.07093000 0.00490100 -0.00126100 -0.00353600 +Si 4.81425000 4.86017000 0.42942000 0.00178400 -0.00110100 -0.00784800 +Si 3.42313000 0.70825000 1.65933000 0.00125600 0.00209200 0.00173700 +Si 4.80555000 2.09414000 2.88850000 -0.00182000 0.00416400 -0.00070400 +Si 0.65385000 3.47338000 1.64242000 0.00224200 0.00272800 -0.00041100 +Si 2.03993000 4.85284000 2.86888000 0.00386900 -0.00080000 -0.00154600 +Si 0.65204000 6.25123000 25.07071000 -0.00066900 0.00606900 0.00102500 +Si 2.03563000 7.63324000 0.43136000 -0.00299900 0.00290900 -0.00474900 +Si 3.42200000 9.01925000 25.07523000 -0.00336600 0.00406500 0.00112200 +Si 4.80855000 10.40635000 0.42838000 -0.00084200 0.00390200 -0.00649500 +Si 3.42408000 6.24500000 1.65064000 0.00147100 0.00166800 -0.00163300 +Si 4.80813000 7.63393000 2.87232000 -0.00179300 0.00412100 -0.00584200 +Si 0.65138000 9.01585000 1.66282000 0.00164700 0.00446500 0.00246700 +Si 4.83512000 2.09727000 12.88696000 -0.00089300 0.01355000 0.00822400 +Si 4.82812000 4.80331000 10.33593000 0.00436700 0.00158000 -0.00282200 +Si 6.19468000 3.47640000 1.66372000 0.00352900 0.00347100 0.00377400 +Si 3.40665000 9.03594000 9.06994000 0.00831600 -0.01331200 -0.00231600 +Si 7.58103000 4.86025000 2.89064000 0.00648100 -0.00164600 -0.00023500 +Si 10.35347000 10.40030000 0.42712000 0.00416500 -0.00293900 -0.00616700 +Si 7.58095000 7.62761000 0.42252000 0.00276200 -0.00080000 -0.00835800 +Si 6.19774000 0.69652000 4.08816000 -0.00199600 -0.00195700 0.00396600 +Si 7.58401000 2.07504000 5.31258000 -0.00076100 0.00631100 0.00302800 +Si 8.97281000 3.47285000 4.10786000 0.00477300 0.00631000 -0.00783400 +Si 10.36125000 4.85956000 5.33056000 0.00557300 -0.00547800 -0.00170600 +Si 8.96318000 0.70594000 6.56179000 -0.00016200 -0.00976600 -0.00534600 +Si 10.34535000 2.09838000 7.77888000 0.01075600 -0.00863000 0.00509600 +Si 6.19548000 3.46886000 6.51671000 0.00107800 -0.00197000 0.00472800 +Si 2.06946000 10.36350000 7.75313000 -0.00735300 0.01405600 0.00626800 +Si 7.57695000 4.85011000 7.73462000 -0.00635300 0.01306600 0.01013700 +Si 7.56234000 7.63379000 5.33491000 0.00110600 0.00982300 -0.00147900 +Si 8.95604000 9.01771000 4.11335000 0.00089000 0.00291200 0.00008200 +Si 10.34877000 10.40930000 5.32589000 0.00155400 0.00030800 0.00066500 +Si 8.96458000 6.24779000 6.53706000 -0.00115400 0.00509300 0.00303600 +Si 10.33474000 7.65253000 7.75289000 0.00402400 0.00491800 -0.00879700 +Si 6.18305000 9.01533000 6.57753000 0.00434500 0.00534800 -0.00621800 +Si 7.59183000 10.38840000 7.79165000 -0.00835100 0.00741700 -0.00941600 +Si 6.18794000 6.25092000 4.09871000 0.00422700 -0.00042700 0.00386200 +Si 0.66002000 9.00976000 6.52601000 -0.00058200 -0.00211100 -0.00238500 +Si 4.77004000 7.66172000 7.81372000 0.00762500 0.00017500 0.00081300 +Si 3.41766000 6.25822000 6.56823000 -0.00275100 -0.00279900 -0.00918100 +Si 8.96815000 9.01559000 25.07019000 0.00524800 -0.00061200 -0.00367300 +Si 8.96057000 6.24542000 1.65779000 0.00046600 0.00078700 0.00413700 +Si 10.34075000 7.63199000 2.88596000 -0.00138500 0.00657000 0.00310700 +Si 6.19470000 9.01362000 1.64453000 0.00294600 0.00246200 -0.00295900 +Si 7.58237000 10.39445000 2.86861000 0.00694700 -0.00214700 0.00211800 +Si 0.65206000 0.71080000 4.09807000 0.00345100 0.00581200 0.00825100 +Si 2.03371000 2.08927000 5.33394000 -0.00005300 -0.00087200 -0.00219700 +Si 3.41840000 3.48014000 4.11242000 -0.00339500 -0.00186700 -0.00271800 +Si 4.80148000 4.87560000 5.33021000 -0.00202700 0.01184500 0.00283600 +Si 3.43147000 0.70595000 6.54799000 0.00650300 0.01103800 -0.00088700 +Si 4.80382000 2.11590000 7.76160000 -0.00641800 -0.00536600 -0.00161800 +Si 0.66282000 3.47988000 6.57048000 0.01029100 0.01218900 -0.00505000 +Si 2.06131000 4.85213000 7.80227000 -0.00565600 0.00425800 -0.01078400 +Si 0.65305000 6.23570000 4.08558000 0.00631200 0.01090200 0.00821500 +Si 2.03844000 7.61672000 5.30888000 -0.00047500 0.00377900 0.00919000 +Si 3.42885000 9.01536000 4.10466000 0.00165100 0.00296100 0.00602000 +Si 4.81901000 10.40078000 5.32739000 0.00029800 -0.00285300 0.00372800 +Si 6.19645000 6.24318000 25.06726000 0.00452800 -0.00103000 -0.00021300 +Si 0.65633000 0.70428000 25.06712000 0.00453900 -0.00329700 0.00083100 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.867521286" Properties=species:S:1:pos:R:3:forces:R:3 magmom=0.0 stress="-0.054066042953957956 0.0009159289812051163 6.241509125883258e-07 0.0009159289812051163 -0.054064526267240356 4.111282061219302e-05 6.241509125883258e-07 4.111282061219302e-05 -0.08151977647432165" free_energy=-777.68829954 energy=-777.68819471 pbc="T T T" +Ge 2.04734000 10.41808000 18.35772000 -0.00428300 -0.00178800 -0.00865800 +Ge 8.97087000 6.25772000 16.98312000 0.00067100 -0.00125100 -0.00196400 +Ge 10.35391000 7.63619000 18.35445000 0.00023600 -0.00379100 -0.01136600 +Ge 6.21476000 9.02626000 16.93918000 -0.00240100 -0.00678100 0.00949300 +Ge 7.58761000 10.41063000 18.32121000 -0.00402400 -0.00447500 -0.01355800 +Ge 0.65239000 0.72714000 19.69572000 -0.00084100 -0.00222900 0.00454600 +Ge 2.03928000 2.10427000 21.06405000 -0.00346500 -0.00248300 -0.00108700 +Ge 10.36128000 10.38724000 15.61219000 0.00030400 -0.00092000 0.00042900 +Ge 3.41952000 3.48729000 19.69423000 -0.00438400 0.00068000 0.00317800 +Ge 3.42833000 0.70816000 22.40510000 0.00050100 -0.00192300 0.00177800 +Ge 4.81400000 2.09620000 23.77052000 0.00188600 -0.00095100 -0.00655600 +Ge 0.65601000 3.48274000 22.42452000 -0.00111400 0.00082500 0.00872700 +Ge 2.04331000 4.86718000 23.78787000 -0.00053500 0.00226400 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0.43188000 0.00036100 0.00075000 0.00021200 +Si 3.42126000 9.02017000 25.07652000 0.00030200 0.00161500 0.00317100 +Si 4.80843000 10.40772000 0.42808000 0.00129800 0.00235900 -0.00187000 +Si 3.42509000 6.24551000 1.64891000 -0.00025100 0.00069700 0.00134900 +Si 4.80905000 7.63519000 2.86988000 -0.00027600 0.00098400 0.00086500 +Si 0.65185000 9.01678000 1.66371000 -0.00040200 0.00196300 0.00468000 +Si 4.83541000 2.09636000 12.88726000 -0.00568900 0.00039700 -0.00498500 +Si 4.82833000 4.80423000 10.33490000 -0.01091400 -0.00537800 0.00230600 +Si 6.19545000 3.47747000 1.66475000 0.00221800 0.00218500 0.00582900 +Si 3.40669000 9.03643000 9.06873000 0.00351500 0.00087200 -0.00750700 +Si 7.58217000 4.86105000 2.89127000 0.00091600 0.00387900 -0.00238000 +Si 10.35468000 10.39967000 0.42658000 0.00002800 0.00351200 -0.00177200 +Si 7.58224000 7.62718000 0.42113000 0.00170300 0.00034800 -0.00290400 +Si 6.19916000 0.69745000 4.08773000 -0.00166600 -0.00346900 0.00270000 +Si 7.58591000 2.07631000 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7.58636000 2.07694000 5.31169000 -0.00434900 0.00361900 0.00124100 +Si 8.97535000 3.47438000 4.10606000 0.00162000 -0.00044500 -0.00037700 +Si 10.36264000 4.86101000 5.32942000 0.00227100 0.00481600 -0.00080700 +Si 8.96437000 0.70618000 6.56076000 0.00093500 0.00317800 -0.00194200 +Si 10.34732000 2.09947000 7.77712000 -0.00512500 0.00390400 -0.00320100 +Si 6.19689000 3.47024000 6.51636000 -0.00119000 0.00328200 0.00452300 +Si 2.06895000 10.36754000 7.75348000 0.00577900 -0.00227300 -0.00256100 +Si 7.57736000 4.85305000 7.73492000 0.00136300 -0.00171100 0.00127700 +Si 7.56292000 7.63673000 5.33416000 0.00343000 0.00044100 -0.00110200 +Si 8.95669000 9.02041000 4.11338000 0.00188300 0.00030500 -0.00277700 +Si 10.35048000 10.41098000 5.32504000 0.00037800 0.00138300 -0.00221000 +Si 8.96535000 6.25008000 6.53593000 -0.00011800 -0.00147800 0.00172400 +Si 10.33639000 7.65427000 7.75142000 -0.00071000 -0.00052800 0.00301900 +Si 6.18338000 9.01661000 6.57696000 0.00205500 0.00363800 -0.00352700 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3.43281000 0.70799000 6.54715000 -0.00062900 0.00150100 -0.00067200 +Si 4.80435000 2.11684000 7.76108000 0.00022600 0.00501300 -0.00018400 +Si 0.66485000 3.48315000 6.56959000 -0.00197900 -0.00405000 -0.00111600 +Si 2.06220000 4.85473000 7.80099000 0.00390300 -0.00419400 -0.00021200 +Si 0.65528000 6.23747000 4.08506000 0.00240100 0.00546200 0.00258200 +Si 2.03945000 7.61913000 5.30887000 0.00360600 0.00329200 -0.00033100 +Si 3.43048000 9.01675000 4.10376000 0.00085000 0.00044300 0.00069500 +Si 4.82015000 10.40197000 5.32705000 -0.00190000 0.00117100 -0.00147700 +Si 6.19799000 6.24223000 25.06716000 0.00166100 0.00044600 -0.00181800 +Si 0.65791000 0.70323000 25.06725000 0.00128700 0.00093800 -0.00101500 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.867521286" Properties=species:S:1:pos:R:3:forces:R:3 magmom=0.0 stress="-0.054063302931451694 0.000775338988144596 1.2732678616801848e-06 0.000775338988144596 -0.05406414553518369 3.484010394068035e-05 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-0.00512200 -0.00533500 0.00638400 +Ge 6.17574000 0.75472000 14.25974000 -0.00405600 0.00026300 -0.00556300 +Ge 8.92706000 3.51052000 14.23280000 -0.00361400 -0.00106000 -0.00076200 +Ge 10.33421000 4.87448000 15.60310000 0.00095000 -0.00015000 0.00590300 +Ge 8.96874000 0.71011000 16.94517000 -0.00030200 -0.00088400 -0.00183100 +Ge 10.35956000 2.09642000 18.30800000 0.00006500 -0.00272800 0.00848200 +Ge 6.19655000 3.49038000 17.00647000 -0.00124000 -0.00057600 -0.00802700 +Ge 7.58565000 4.88082000 18.35645000 -0.00174600 -0.00333200 0.00194500 +Ge 7.57181000 2.12364000 15.62697000 -0.00200200 -0.00293600 0.00581400 +Ge 2.03387000 7.65415000 15.63859000 -0.00211400 -0.00675900 0.00073100 +Ge 4.81899000 10.39886000 21.05638000 -0.00030600 -0.00387000 0.00001100 +Ge 4.80912000 7.63468000 23.78983000 -0.00022600 0.00126400 0.00180700 +Ge 2.04263000 10.40468000 12.88470000 0.00222300 -0.00169900 0.00635800 +Ge 0.63846000 3.49609000 11.60401000 -0.00384300 0.00151400 0.00141800 +Ge 10.32563000 10.37386000 10.35144000 0.00331300 0.00550200 -0.00191600 +Ge 6.18871000 0.71985000 9.06185000 -0.00029800 0.00001600 -0.00146700 +Ge 7.63245000 7.61487000 10.32843000 -0.00310400 -0.00163900 -0.00001900 +Ge 3.43030000 6.24540000 11.56631000 0.00219000 0.00136100 0.00082200 +Ge 7.58316000 10.40843000 23.78960000 0.00032300 0.00059300 0.00070300 +Ge 2.03841000 4.88124000 12.95254000 0.00083700 0.00258100 0.00443000 +Ge 6.18461000 9.04998000 11.59374000 -0.00494000 -0.00021200 0.00101400 +Ge 7.59302000 10.44410000 12.93145000 -0.00329700 -0.00091900 0.00800700 +Ge 0.67470000 0.68842000 9.01645000 0.00164900 -0.00231600 0.00438200 +Ge 10.31819000 2.07665000 12.92272000 0.00185300 -0.00195800 0.00092300 +Ge 4.82371000 7.62219000 12.94074000 -0.00031900 -0.00260100 -0.00107500 +Ge 2.10811000 2.09970000 10.32302000 0.00337000 0.00024500 0.00262600 +Ge 0.64741000 6.26923000 9.05459000 -0.00021400 0.00236100 -0.00215400 +Ge 3.42633000 6.25124000 22.42069000 0.00012700 0.00077300 -0.00430900 +Ge 6.19589000 9.02273000 22.42840000 -0.00114400 -0.00083800 -0.00400500 +Ge 8.96916000 6.24885000 22.40302000 0.00007900 -0.00111200 -0.00776400 +Ge 0.66105000 9.02066000 22.40223000 -0.00034500 -0.00067000 -0.01117000 +Ge 2.04385000 10.40241000 23.77385000 -0.00007700 -0.00041700 -0.00144900 +Ge 6.20286000 0.70388000 19.69158000 -0.00025600 -0.00235800 -0.00863100 +Ge 7.59001000 2.09459000 21.04840000 0.00197700 -0.00423300 0.00011300 +Ge 8.98042000 3.47607000 19.68336000 0.00016900 -0.00001500 -0.00704900 +Ge 10.36080000 4.86017000 21.05466000 0.00129500 -0.00226600 0.00111500 +Ge 10.35433000 7.63541000 23.76939000 0.00031100 -0.00020700 -0.00282500 +Ge 8.96468000 0.71205000 22.41814000 0.00162500 0.00021900 -0.00431300 +Ge 6.19860000 3.48049000 22.39902000 -0.00002600 0.00009000 -0.00929800 +Ge 7.58265000 4.86307000 23.76952000 0.00066700 -0.00059200 -0.00164300 +Ge 6.19159000 6.26802000 19.69808000 0.00075800 -0.00241900 -0.00528900 +Ge 7.57920000 7.64675000 21.06383000 -0.00160000 0.00134300 0.00170800 +Ge 8.96213000 9.02988000 19.69511000 -0.00052400 -0.00298500 -0.00677900 +Ge 10.35066000 10.41303000 21.05760000 -0.00373000 0.00036900 -0.00115100 +Ge 10.34854000 2.09436000 23.78785000 -0.00003400 -0.00046800 0.00228900 +Ge 0.63451000 6.29259000 14.26846000 -0.00072300 -0.00656900 -0.00299800 +Ge 8.95018000 3.48689000 9.07028000 0.00104600 0.00392000 -0.00442600 +Ge 0.66116000 3.48870000 16.94187000 -0.00099000 -0.00290900 -0.00330300 +Ge 4.80789000 2.09501000 18.35209000 -0.00066100 0.00112600 0.00551500 +Ge 3.42507000 0.71383000 16.98272000 -0.00238000 -0.00190900 -0.00406900 +Ge 4.83218000 4.84601000 15.60125000 0.00060200 -0.00249000 0.00515100 +Ge 3.46548000 3.44858000 14.22419000 -0.00438600 -0.00085100 0.00128300 +Ge 2.05893000 2.09573000 15.60267000 -0.00236300 -0.00065300 0.00536800 +Ge 0.66002000 0.70432000 14.26121000 0.00011400 -0.00162900 -0.00608300 +Ge 2.04528000 4.86767000 18.31762000 -0.00112900 -0.00357700 0.00872100 +Si 8.98850000 6.23033000 11.66267000 0.00013700 0.00134700 0.00230100 +Si 3.46951000 3.50015000 9.02416000 -0.00056300 0.00049900 -0.00522700 +Si 7.56399000 2.10537000 10.38206000 -0.00288300 -0.00172000 0.00341200 +Si 2.03622000 7.68094000 10.32652000 0.00094100 0.00313300 0.00272500 +Si 0.65015000 8.97504000 11.62647000 -0.00131800 -0.00072700 -0.00179600 +Si 4.76225000 10.41440000 10.32243000 0.00052700 -0.00415300 0.00377200 +Si 10.36311000 7.61792000 12.89401000 0.00103300 -0.00262000 -0.00114400 +Si 7.57849000 4.86182000 12.87765000 -0.00088200 0.00513200 0.00414800 +Si 7.57649000 2.09608000 0.43081000 0.00319100 0.00060500 0.00750900 +Si 2.04159000 10.40273000 2.88499000 -0.00019100 0.00322900 0.00722500 +Si 6.19241000 0.71421000 25.07217000 0.00051400 0.00200100 -0.00118500 +Si 6.20017000 3.47865000 11.63443000 0.00163000 -0.00324300 -0.00352300 +Si 8.95999000 3.48108000 25.07298000 0.00037400 0.00192700 -0.00161700 +Si 10.34648000 4.86692000 0.42589000 0.00084600 0.00118600 0.00579700 +Si 8.96722000 0.70686000 1.64713000 0.00074000 0.00142100 0.00075300 +Si 10.35198000 2.09470000 2.86966000 0.00324900 -0.00121800 -0.00066900 +Si 8.93970000 0.72993000 11.60059000 0.00137600 -0.00057600 0.00185300 +Si 10.32373000 4.90110000 10.35549000 0.00608700 -0.00265300 0.00194200 +Si 8.97149000 9.01100000 9.00395000 -0.00035200 -0.00092300 -0.00117700 +Si 3.47988000 0.71380000 11.63086000 -0.00139900 0.00282300 -0.00248900 +Si 2.04419000 2.08743000 0.42043000 -0.00036200 0.00324600 0.00446500 +Si 3.43162000 3.47538000 25.07045000 0.00207700 0.00079500 -0.00355300 +Si 4.81604000 4.85974000 0.42845000 0.00072200 -0.00010600 0.00430000 +Si 3.42484000 0.71028000 1.66028000 -0.00053200 0.00048100 -0.00064100 +Si 4.80638000 2.09629000 2.88976000 0.00309900 -0.00183500 0.00159500 +Si 0.65567000 3.47443000 1.63913000 0.00206600 0.00176300 0.00105200 +Si 2.04144000 4.85366000 2.86650000 -0.00282700 0.00622300 0.00559100 +Si 0.65149000 6.25347000 25.07226000 0.00021900 0.00170300 -0.00126600 +Si 2.03485000 7.63466000 0.43211000 0.00134500 0.00322200 0.00588300 +Si 3.42099000 9.02068000 25.07731000 0.00031900 0.00123100 -0.00176300 +Si 4.80849000 10.40846000 0.42781000 0.00087200 0.00010300 0.00413300 +Si 3.42548000 6.24577000 1.64832000 0.00125100 0.00126900 -0.00022000 +Si 4.80940000 7.63578000 2.86896000 0.00076600 0.00257900 0.00515400 +Si 0.65201000 9.01731000 1.66445000 0.00085300 0.00284900 0.00249200 +Si 4.83506000 2.09603000 12.88697000 -0.00357400 -0.00206600 0.00336000 +Si 4.82753000 4.80417000 10.33467000 0.00049000 0.00162300 0.00230500 +Si 6.19595000 3.47808000 1.66564000 -0.00062300 0.00240200 -0.00058900 +Si 3.40699000 9.03670000 9.06762000 0.00230600 -0.00329200 -0.00230200 +Si 7.58271000 4.86169000 2.89133000 -0.00033800 0.00449200 0.00071400 +Si 10.35517000 10.39970000 0.42621000 -0.00084100 0.00175400 0.00436900 +Si 7.58291000 7.62703000 0.42033000 0.00230100 0.00295400 0.00483200 +Si 6.19959000 0.69754000 4.08778000 -0.00044200 0.00018200 0.00220100 +Si 7.58646000 2.07707000 5.31167000 -0.00479200 0.00383800 0.00092400 +Si 8.97551000 3.47446000 4.10590000 0.00159200 -0.00048000 0.00104900 +Si 10.36276000 4.86116000 5.32937000 0.00184700 0.00423200 -0.00118700 +Si 8.96446000 0.70623000 6.56070000 0.00072200 0.00303600 -0.00235400 +Si 10.34734000 2.09964000 7.77694000 -0.00436900 0.00236200 -0.00220500 +Si 6.19694000 3.47043000 6.51641000 -0.00092800 0.00143900 0.00397100 +Si 2.06908000 10.36769000 7.75349000 0.00361300 -0.00119700 -0.00280900 +Si 7.57746000 4.85311000 7.73492000 0.00014600 -0.00005400 0.00183100 +Si 7.56299000 7.63691000 5.33411000 0.00348500 0.00006800 -0.00106600 +Si 8.95677000 9.02059000 4.11334000 0.00127500 -0.00016600 -0.00256700 +Si 10.35061000 10.41106000 5.32493000 -0.00027100 0.00207500 -0.00134700 +Si 8.96534000 6.25017000 6.53588000 0.00081700 -0.00088900 0.00199500 +Si 10.33649000 7.65436000 7.75141000 -0.00094500 -0.00057400 0.00222800 +Si 6.18341000 9.01672000 6.57690000 0.00232100 0.00348200 -0.00362800 +Si 7.59110000 10.39048000 7.78999000 0.00408900 0.00155500 0.00094700 +Si 6.18918000 6.25345000 4.09784000 -0.00056700 0.00175600 0.00001100 +Si 0.66142000 9.01222000 6.52548000 0.00283200 0.00122900 0.00227700 +Si 4.77114000 7.66287000 7.81315000 0.00271600 0.00074200 -0.00826900 +Si 3.41849000 6.26041000 6.56686000 0.00270600 -0.00163800 -0.00164200 +Si 8.97054000 9.01496000 25.06958000 0.00200300 0.00028600 -0.00398700 +Si 8.96154000 6.24688000 1.65897000 0.00332700 0.00317400 -0.00056900 +Si 10.34097000 7.63406000 2.88735000 0.00415900 -0.00036700 0.00153900 +Si 6.19674000 9.01492000 1.64098000 0.00163000 0.00162400 0.00239100 +Si 7.58404000 10.39555000 2.86648000 -0.00046800 0.00447900 0.00227400 +Si 0.65355000 0.71359000 4.09800000 -0.00019100 0.00096500 -0.00118800 +Si 2.03473000 2.09147000 5.33385000 0.00216000 0.00023500 -0.00183700 +Si 3.41880000 3.48223000 4.11247000 0.00252600 0.00369600 -0.00267100 +Si 4.80270000 4.87829000 5.32973000 0.00035400 0.00054100 -0.00025800 +Si 3.43289000 0.70808000 6.54706000 -0.00087200 0.00245300 0.00018500 +Si 4.80441000 2.11691000 7.76110000 -0.00034600 0.00575200 -0.00136500 +Si 0.66495000 3.48325000 6.56953000 -0.00228400 -0.00324300 -0.00125600 +Si 2.06228000 4.85487000 7.80089000 0.00403700 -0.00504800 0.00025600 +Si 0.65545000 6.23768000 4.08510000 0.00195900 0.00414900 0.00176700 +Si 2.03958000 7.61931000 5.30885000 0.00283400 0.00316100 -0.00001000 +Si 3.43053000 9.01683000 4.10380000 0.00185800 0.00036400 -0.00106000 +Si 4.82015000 10.40205000 5.32704000 -0.00104300 0.00113200 -0.00209600 +Si 6.19809000 6.24218000 25.06717000 0.00177300 0.00060400 -0.00254900 +Si 0.65801000 0.70317000 25.06730000 0.00130700 0.00128700 -0.00199500 +160 +Lattice="11.079999924 0.0 0.0 0.0 11.079999924 0.0 0.0 0.0 25.867521286" Properties=species:S:1:pos:R:3:forces:R:3 magmom=-0.0 stress="-0.054064039429528546 0.000824359800819283 -5.118037483224272e-07 0.000824359800819283 -0.0540640768785833 3.840400565155969e-05 -5.118037483224272e-07 3.840400565155969e-05 -0.08151231162940709" free_energy=-777.68900889 energy=-777.68883963 pbc="T T T" +Ge 2.04558000 10.41764000 18.35928000 -0.00051000 -0.00211700 0.00071600 +Ge 8.96995000 6.25643000 16.98326000 -0.00229800 -0.00173900 0.00222200 +Ge 10.35254000 7.63477000 18.35500000 -0.00308000 -0.00085600 0.00078000 +Ge 6.21299000 9.02371000 16.93860000 -0.00323100 -0.00188900 0.00095100 +Ge 7.58586000 10.40836000 18.31923000 0.00079500 -0.00336300 0.00197700 +Ge 0.65139000 0.72695000 19.69833000 -0.00065500 -0.00108000 -0.00071200 +Ge 2.03783000 2.10442000 21.06687000 -0.00132600 0.00056600 -0.00192800 +Ge 10.36089000 10.38519000 15.61235000 -0.00115000 0.00176300 0.00226200 +Ge 3.41742000 3.48683000 19.69523000 -0.00006600 -0.00244100 -0.00119000 +Ge 3.42864000 0.70706000 22.40529000 -0.00019600 -0.00003300 -0.00715700 +Ge 4.81475000 2.09583000 23.76893000 0.00019400 -0.00053500 -0.00234700 +Ge 0.65546000 3.48331000 22.42883000 0.00018200 -0.00121000 -0.00290200 +Ge 2.04323000 4.86808000 23.79106000 -0.00023800 0.00009800 -0.00082400 +Ge 0.66894000 6.24558000 19.69331000 -0.00234400 -0.00133900 -0.00302100 +Ge 2.05412000 7.63522000 21.05173000 -0.00060400 -0.00301500 -0.00273100 +Ge 4.80732000 4.87325000 21.05465000 -0.00273300 -0.00106900 -0.00256900 +Ge 3.44331000 9.01286000 19.68144000 -0.00183100 -0.00059100 -0.00003800 +Ge 9.00555000 8.99898000 14.21476000 -0.00090700 -0.00147000 -0.00324100 +Ge 6.24170000 6.21365000 14.24078000 -0.00553200 0.00067500 -0.00069400 +Ge 3.42007000 9.02303000 14.26573000 0.00442600 -0.00597900 0.00213100 +Ge 4.80764000 10.42035000 15.61259000 -0.00086600 -0.00187700 0.00098400 +Ge 3.43755000 6.24070000 16.94574000 -0.00164800 -0.00181100 -0.00083800 +Ge 4.82398000 7.63639000 18.30383000 -0.00373200 -0.00183500 0.00491700 +Ge 0.65723000 9.03101000 17.00602000 -0.00023100 -0.00462100 -0.00161600 +Ge 6.17465000 6.21646000 9.03188000 -0.00232200 -0.00265200 -0.00317500 +Ge 7.60860000 7.63163000 15.59254000 -0.00055300 0.00005400 0.00259100 +Ge 6.17528000 0.75474000 14.25964000 -0.00155800 -0.00208900 -0.00318400 +Ge 8.92654000 3.51030000 14.23318000 0.00072900 -0.00307500 -0.00359400 +Ge 10.33410000 4.87417000 15.60355000 -0.00166300 -0.00346800 0.00181800 +Ge 8.96848000 0.70980000 16.94513000 -0.00004000 -0.00162400 0.00233400 +Ge 10.35958000 2.09582000 18.30824000 -0.00130700 -0.00167500 0.00362000 +Ge 6.19631000 3.49016000 17.00603000 -0.00077900 -0.00186500 0.00173900 +Ge 7.58536000 4.88062000 18.35668000 -0.00142300 -0.00418500 -0.00139900 +Ge 7.57145000 2.12311000 15.62731000 -0.00115200 -0.00190600 0.00211700 +Ge 2.03340000 7.65345000 15.63871000 0.00011700 -0.00177200 -0.00134200 +Ge 4.81896000 10.39829000 21.05631000 0.00010700 -0.00215500 -0.00184100 +Ge 4.80898000 7.63472000 23.79042000 -0.00033700 0.00062000 0.00006500 +Ge 2.04264000 10.40434000 12.88492000 0.00166300 0.00010700 -0.00080600 +Ge 0.63831000 3.49616000 11.60402000 0.00194900 -0.00048900 0.00343000 +Ge 10.32576000 10.37397000 10.35141000 0.00171900 0.00060500 -0.00106700 +Ge 6.18859000 0.71994000 9.06161000 -0.00103500 -0.00103500 0.00124700 +Ge 7.63225000 7.61495000 10.32838000 0.00138400 0.00010100 0.00227700 +Ge 3.43027000 6.24527000 11.56635000 -0.00164900 0.00120700 -0.00012200 +Ge 7.58317000 10.40864000 23.79008000 -0.00004100 -0.00011400 -0.00099200 +Ge 2.03848000 4.88126000 12.95287000 -0.00009100 -0.00062000 0.00210600 +Ge 6.18426000 9.04980000 11.59381000 -0.00043700 0.00137000 0.00223000 +Ge 7.59280000 10.44402000 12.93179000 -0.00195400 -0.00120400 0.00452700 +Ge 0.67473000 0.68863000 9.01688000 0.00217800 0.00055400 -0.00503100 +Ge 10.31824000 2.07645000 12.92263000 -0.00156000 0.00019300 0.00447300 +Ge 4.82369000 7.62165000 12.94045000 -0.00165700 0.00161100 0.00557000 +Ge 2.10852000 2.09982000 10.32319000 -0.00075400 0.00273000 0.00158400 +Ge 0.64751000 6.26933000 9.05439000 0.00343100 0.00092400 -0.00002900 +Ge 3.42624000 6.25135000 22.42097000 -0.00009000 0.00075600 -0.00378300 +Ge 6.19569000 9.02277000 22.42896000 -0.00025100 0.00015000 -0.00310500 +Ge 8.96923000 6.24862000 22.40254000 -0.00008600 -0.00062400 -0.00611600 +Ge 0.66111000 9.02051000 22.40136000 0.00005400 -0.00063900 -0.00850400 +Ge 2.04381000 10.40225000 23.77349000 -0.00044500 -0.00078100 -0.00209200 +Ge 6.20284000 0.70336000 19.69116000 -0.00155200 -0.00093700 -0.00367100 +Ge 7.59015000 2.09405000 21.04822000 0.00102900 -0.00272000 -0.00272000 +Ge 8.98054000 3.47572000 19.68303000 -0.00157900 0.00076400 -0.00378400 +Ge 10.36094000 4.85973000 21.05469000 0.00044500 -0.00241100 -0.00088000 +Ge 10.35448000 7.63529000 23.76879000 0.00078000 0.00037700 -0.00238700 +Ge 8.96468000 0.71210000 22.41838000 0.00121200 -0.00012900 -0.00259100 +Ge 6.19867000 3.48035000 22.39828000 0.00014200 -0.00016700 -0.00726500 +Ge 7.58264000 4.86294000 23.76908000 0.00029200 -0.00100200 -0.00172500 +Ge 6.19139000 6.26791000 19.69831000 0.00201500 -0.00350200 -0.00227800 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-0.00271900 0.00236800 +Si 8.98840000 6.23019000 11.66272000 0.00065300 -0.00047200 -0.00223100 +Si 3.46948000 3.50034000 9.02384000 0.00093700 -0.00067000 -0.00029800 +Si 7.56377000 2.10548000 10.38205000 0.00180800 -0.00226700 -0.00105000 +Si 2.03652000 7.68118000 10.32648000 0.00086300 -0.00116900 -0.00082300 +Si 0.65026000 8.97460000 11.62638000 -0.00270800 0.00499900 -0.00145700 +Si 4.76219000 10.41406000 10.32241000 0.00083800 -0.00002200 0.00140900 +Si 10.36315000 7.61765000 12.89379000 -0.00200800 -0.00095100 0.00344800 +Si 7.57826000 4.86179000 12.87779000 -0.00087300 0.00130500 0.00192600 +Si 7.57668000 2.09636000 0.43138000 0.00143200 0.00217400 0.00284300 +Si 2.04176000 10.40325000 2.88561000 0.00064600 0.00127900 0.00203700 +Si 6.19244000 0.71464000 25.07233000 0.00140100 0.00215500 0.00056300 +Si 6.19986000 3.47839000 11.63419000 0.00150300 -0.00011500 0.00155000 +Si 8.95993000 3.48144000 25.07308000 0.00026400 0.00115200 0.00039800 +Si 10.34654000 4.86724000 0.42621000 0.00090600 0.00057800 0.00223000 +Si 8.96752000 0.70710000 1.64705000 0.00049900 0.00093400 0.00156000 +Si 10.35252000 2.09476000 2.86931000 0.00047100 0.00184000 0.00005600 +Si 8.93963000 0.72985000 11.60041000 -0.00132000 -0.00106900 0.00457700 +Si 10.32405000 4.90084000 10.35534000 0.00098000 0.00261200 0.00173600 +Si 8.97136000 9.01114000 9.00367000 0.00144200 -0.00131600 0.00300400 +Si 3.47988000 0.71377000 11.63079000 -0.00244400 -0.00270300 -0.00150100 +Si 2.04443000 2.08764000 0.42045000 0.00136400 0.00277300 0.00159900 +Si 3.43206000 3.47537000 25.07015000 0.00161900 0.00037700 -0.00157300 +Si 4.81632000 4.85975000 0.42858000 0.00007500 0.00029600 0.00092600 +Si 3.42502000 0.71057000 1.66037000 -0.00131100 0.00018400 0.00165600 +Si 4.80674000 2.09638000 2.88997000 0.00091700 -0.00000700 0.00063700 +Si 0.65603000 3.47472000 1.63893000 0.00192500 0.00323700 0.00291700 +Si 2.04136000 4.85434000 2.86663000 0.00045500 0.00278900 0.00332800 +Si 0.65146000 6.25390000 25.07243000 0.00041900 0.00197600 0.00042800 +Si 2.03486000 7.63505000 0.43261000 0.00055300 0.00316100 0.00250400 +Si 3.42091000 9.02096000 25.07749000 -0.00007600 0.00165500 -0.00056200 +Si 4.80857000 10.40875000 0.42799000 0.00074100 -0.00021700 0.00197900 +Si 3.42572000 6.24596000 1.64808000 0.00174500 0.00201200 0.00290200 +Si 4.80959000 7.63619000 2.86898000 0.00146300 0.00137900 0.00157300 +Si 0.65213000 9.01772000 1.66491000 0.00203200 0.00420000 0.00305700 +Si 4.83468000 2.09575000 12.88709000 -0.00233200 0.00250000 0.00156200 +Si 4.82725000 4.80425000 10.33475000 0.00244600 -0.00000800 -0.00003000 +Si 6.19609000 3.47848000 1.66594000 0.00053800 0.00089900 0.00067300 +Si 3.40727000 9.03658000 9.06704000 0.00280100 -0.00377600 -0.00056100 +Si 7.58289000 4.86225000 2.89140000 0.00155700 0.00198100 0.00116100 +Si 10.35530000 10.39984000 0.42638000 0.00041800 0.00005800 0.00148100 +Si 7.58332000 7.62718000 0.42036000 0.00164000 0.00294400 0.00216200 +Si 6.19973000 0.69759000 4.08795000 0.00044300 0.00252400 0.00204500 +Si 7.58634000 2.07763000 5.31168000 -0.00228800 0.00280900 0.00100100 +Si 8.97596000 3.47458000 4.10563000 0.00037900 0.00146700 0.00183100 +Si 10.36313000 4.86179000 5.32917000 0.00082400 0.00002100 -0.00038900 +Si 8.96469000 0.70654000 6.56042000 -0.00221200 0.00192100 -0.00432500 +Si 10.34707000 2.10016000 7.77641000 0.00293900 -0.00552300 0.00436500 +Si 6.19698000 3.47093000 6.51680000 0.00034000 0.00064800 -0.00038900 +Si 2.06961000 10.36792000 7.75330000 -0.00189000 0.00307000 0.00189400 +Si 7.57767000 4.85325000 7.73505000 -0.00331800 0.00524600 0.00242100 +Si 7.56338000 7.63729000 5.33392000 0.00220000 -0.00029100 -0.00000600 +Si 8.95703000 9.02095000 4.11309000 0.00055200 -0.00007800 -0.00176500 +Si 10.35086000 10.41136000 5.32461000 -0.00029100 0.00103200 0.00196700 +Si 8.96539000 6.25028000 6.53590000 0.00185300 0.00112400 0.00111500 +Si 10.33662000 7.65452000 7.75154000 -0.00007000 0.00110500 -0.00206400 +Si 6.18364000 9.01721000 6.57651000 0.00472500 0.00344800 -0.00383100 +Si 7.59135000 10.39082000 7.78989000 0.00234100 0.00249500 -0.00094400 +Si 6.18934000 6.25388000 4.09778000 -0.00035100 0.00151400 0.00172200 +Si 0.66186000 9.01268000 6.52550000 -0.00199300 -0.00066800 0.00190000 +Si 4.77148000 7.66309000 7.81222000 0.00538900 -0.00169200 -0.00074200 +Si 3.41873000 6.26064000 6.56660000 0.00103800 -0.00372900 -0.00249100 +Si 8.97102000 9.01493000 25.06923000 0.00128800 0.00050000 -0.00171900 +Si 8.96194000 6.24732000 1.65920000 0.00167900 0.00239700 -0.00004900 +Si 10.34132000 7.63427000 2.88767000 0.00330200 0.00124600 -0.00032000 +Si 6.19715000 9.01529000 1.64082000 0.00045100 0.00029700 0.00364700 +Si 7.58425000 10.39607000 2.86643000 -0.00011200 0.00244700 0.00228800 +Si 0.65363000 0.71404000 4.09798000 0.00141300 0.00102200 0.00053000 +Si 2.03503000 2.09177000 5.33365000 0.00123100 0.00152100 -0.00212800 +Si 3.41906000 3.48276000 4.11231000 0.00118300 0.00159800 -0.00346100 +Si 4.80294000 4.87852000 5.32966000 0.00127600 0.00205900 -0.00038300 +Si 3.43299000 0.70844000 6.54687000 0.00145500 0.00399900 0.00065400 +Si 4.80451000 2.11746000 7.76105000 -0.00119800 0.00031300 -0.00204500 +Si 0.66500000 3.48322000 6.56934000 0.00001800 0.00171000 -0.00262600 +Si 2.06274000 4.85481000 7.80070000 -0.00249000 -0.00101800 -0.00185900 +Si 0.65595000 6.23842000 4.08530000 0.00008600 0.00264800 0.00232800 +Si 2.04005000 7.61989000 5.30881000 0.00134200 0.00136600 0.00291900 +Si 3.43078000 9.01703000 4.10380000 0.00195100 0.00218200 -0.00282300 +Si 4.82008000 10.40230000 5.32687000 0.00029300 0.00157300 -0.00030200 +Si 6.19843000 6.24212000 25.06702000 0.00210100 0.00100200 0.00037500 +Si 0.65833000 0.70313000 25.06725000 0.00130000 0.00064500 0.00004000 +80 +Lattice="10.86 0.0 0.0 0.0 10.86 0.0 0.0 0.0 24.859999996" Properties=species:S:1:pos:R:3:forces:R:3 magmom=4.5003938 stress="-0.0003557223296114646 -0.0044037342128216885 -0.0 -0.0044037342128216885 -0.0003557223296114646 -0.0 -0.0 -0.0 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0.00000000 0.00000000 -0.00000000 0.00478600 +Si 5.43000000 0.00000000 5.43000000 0.00000000 -0.00000000 0.02477300 +Si 5.43000000 0.00000000 10.86000000 0.00000000 -0.00000000 0.11017600 +Si 6.78750000 1.35750000 1.35750000 -0.00000000 0.00000000 -0.11017600 +Si 6.78750000 1.35750000 6.78750000 -0.00000000 0.00000000 -0.02477300 +Si 6.78750000 1.35750000 12.21750000 0.00000000 0.00000000 -0.00478600 +Si 8.14500000 2.71500000 0.00000000 0.00000000 -0.00000000 0.00478600 +Si 8.14500000 2.71500000 5.43000000 0.00000000 -0.00000000 0.02477300 +Si 8.14500000 2.71500000 10.86000000 0.00000000 -0.00000000 0.11017600 +Si 9.50250000 4.07250000 1.35750000 0.00000000 0.00000000 -0.11017600 +Si 9.50250000 4.07250000 6.78750000 -0.00000000 0.00000000 -0.02477300 +Si 9.50250000 4.07250000 12.21750000 -0.00000000 0.00000000 -0.00478600 +Si 8.14500000 0.00000000 2.71500000 -0.00000000 -0.00000000 0.01780100 +Si 8.14500000 0.00000000 8.14500000 0.00000000 -0.00000000 0.10111200 +Si 9.50250000 1.35750000 4.07250000 0.00000000 0.00000000 -0.10111200 +Si 9.50250000 1.35750000 9.50250000 0.00000000 -0.00000000 -0.01780100 +Si 5.43000000 2.71500000 2.71500000 -0.00000000 0.00000000 0.01780100 +Si 5.43000000 2.71500000 8.14500000 -0.00000000 -0.00000000 0.10111200 +Si 6.78750000 4.07250000 4.07250000 -0.00000000 0.00000000 -0.10111200 +Si 6.78750000 4.07250000 9.50250000 0.00000000 -0.00000000 -0.01780100 +Si 5.43000000 5.43000000 0.00000000 -0.00000000 0.00000000 0.00478600 +Si 5.43000000 5.43000000 5.43000000 0.00000000 -0.00000000 0.02477300 +Si 5.43000000 5.43000000 10.86000000 0.00000000 -0.00000000 0.11017600 +Si 6.78750000 6.78750000 1.35750000 0.00000000 -0.00000000 -0.11017600 +Si 6.78750000 6.78750000 6.78750000 -0.00000000 0.00000000 -0.02477300 +Si 6.78750000 6.78750000 12.21750000 0.00000000 0.00000000 -0.00478600 +Si 8.14500000 8.14500000 0.00000000 0.00000000 -0.00000000 0.00478600 +Si 8.14500000 8.14500000 5.43000000 -0.00000000 -0.00000000 0.02477300 +Si 8.14500000 8.14500000 10.86000000 0.00000000 -0.00000000 0.11017600 +Si 9.50250000 9.50250000 1.35750000 -0.00000000 -0.00000000 -0.11017600 +Si 9.50250000 9.50250000 6.78750000 -0.00000000 -0.00000000 -0.02477300 +Si 9.50250000 9.50250000 12.21750000 0.00000000 -0.00000000 -0.00478600 +Si 8.14500000 5.43000000 2.71500000 -0.00000000 0.00000000 0.01780100 +Si 8.14500000 5.43000000 8.14500000 0.00000000 -0.00000000 0.10111200 +Si 9.50250000 6.78750000 4.07250000 0.00000000 0.00000000 -0.10111200 +Si 9.50250000 6.78750000 9.50250000 0.00000000 -0.00000000 -0.01780100 +Si 5.43000000 8.14500000 2.71500000 0.00000000 0.00000000 0.01780100 +Si 5.43000000 8.14500000 8.14500000 -0.00000000 -0.00000000 0.10111200 +Si 6.78750000 9.50250000 4.07250000 -0.00000000 0.00000000 -0.10111200 +Si 6.78750000 9.50250000 9.50250000 0.00000000 0.00000000 -0.01780100 +80 +Lattice="10.86 0.0 0.0 0.0 10.86 0.0 0.0 0.0 24.859999996" Properties=species:S:1:pos:R:3:forces:R:3 magmom=4.4999515 stress="-0.00033124313081975043 -0.0050319171403053345 -0.0 -0.0050319171403053345 -0.00033124313081975043 -0.0 -0.0 -0.0 -0.00331650077214758" free_energy=-401.92558913 energy=-401.92442834 pbc="T T T" +Si 0.00000000 0.00000000 0.00023000 -0.00000000 -0.00000000 -0.02921300 +Si 10.86000000 0.00000000 5.43120000 -0.00000000 -0.00000000 -0.02497400 +Si 10.86000000 0.00000000 10.86532000 -0.00000000 0.00000000 0.04041700 +Si 1.35750000 1.35750000 1.35218000 -0.00000000 0.00000000 -0.04041700 +Si 1.35750000 1.35750000 6.78630000 -0.00000000 -0.00000000 0.02497400 +Si 1.35750000 1.35750000 12.21727000 -0.00000000 -0.00000000 0.02921300 +Si 2.71500000 2.71500000 0.00023000 0.00000000 0.00000000 -0.02921300 +Si 2.71500000 2.71500000 5.43120000 0.00000000 0.00000000 -0.02497400 +Si 2.71500000 2.71500000 10.86532000 0.00000000 0.00000000 0.04041700 +Si 4.07250000 4.07250000 1.35218000 0.00000000 0.00000000 -0.04041700 +Si 4.07250000 4.07250000 6.78630000 0.00000000 -0.00000000 0.02497400 +Si 4.07250000 4.07250000 12.21727000 -0.00000000 0.00000000 0.02921300 +Si 2.71500000 0.00000000 2.71586000 -0.00000000 0.00000000 -0.05186400 +Si 2.71500000 10.86000000 8.14988000 -0.00000000 -0.00000000 0.02472500 +Si 4.07250000 1.35750000 4.06762000 0.00000000 0.00000000 -0.02472500 +Si 4.07250000 1.35750000 9.50164000 -0.00000000 -0.00000000 0.05186400 +Si 0.00000000 2.71500000 2.71586000 0.00000000 0.00000000 -0.05186400 +Si 10.86000000 2.71500000 8.14988000 0.00000000 -0.00000000 0.02472500 +Si 1.35750000 4.07250000 4.06762000 0.00000000 -0.00000000 -0.02472500 +Si 1.35750000 4.07250000 9.50164000 0.00000000 0.00000000 0.05186400 +Si 10.86000000 5.43000000 0.00023000 0.00000000 0.00000000 -0.02921300 +Si 10.86000000 5.43000000 5.43120000 0.00000000 -0.00000000 -0.02497400 +Si 10.86000000 5.43000000 10.86532000 0.00000000 -0.00000000 0.04041700 +Si 1.35750000 6.78750000 1.35218000 0.00000000 0.00000000 -0.04041700 +Si 1.35750000 6.78750000 6.78630000 -0.00000000 -0.00000000 0.02497400 +Si 1.35750000 6.78750000 12.21727000 0.00000000 -0.00000000 0.02921300 +Si 2.71500000 8.14500000 0.00023000 0.00000000 -0.00000000 -0.02921300 +Si 2.71500000 8.14500000 5.43120000 0.00000000 -0.00000000 -0.02497400 +Si 2.71500000 8.14500000 10.86532000 0.00000000 0.00000000 0.04041700 +Si 4.07250000 9.50250000 1.35218000 0.00000000 0.00000000 -0.04041700 +Si 4.07250000 9.50250000 6.78630000 -0.00000000 0.00000000 0.02497400 +Si 4.07250000 9.50250000 12.21727000 0.00000000 0.00000000 0.02921300 +Si 2.71500000 5.43000000 2.71586000 -0.00000000 -0.00000000 -0.05186400 +Si 2.71500000 5.43000000 8.14988000 0.00000000 -0.00000000 0.02472500 +Si 4.07250000 6.78750000 4.06762000 -0.00000000 -0.00000000 -0.02472500 +Si 4.07250000 6.78750000 9.50164000 0.00000000 0.00000000 0.05186400 +Si 0.00000000 8.14500000 2.71586000 0.00000000 -0.00000000 -0.05186400 +Si 0.00000000 8.14500000 8.14988000 -0.00000000 -0.00000000 0.02472500 +Si 1.35750000 9.50250000 4.06762000 -0.00000000 0.00000000 -0.02472500 +Si 1.35750000 9.50250000 9.50164000 0.00000000 -0.00000000 0.05186400 +Si 5.43000000 10.86000000 0.00023000 -0.00000000 -0.00000000 -0.02921300 +Si 5.43000000 10.86000000 5.43120000 -0.00000000 -0.00000000 -0.02497400 +Si 5.43000000 10.86000000 10.86532000 -0.00000000 -0.00000000 0.04041700 +Si 6.78750000 1.35750000 1.35218000 0.00000000 -0.00000000 -0.04041700 +Si 6.78750000 1.35750000 6.78630000 -0.00000000 0.00000000 0.02497400 +Si 6.78750000 1.35750000 12.21727000 0.00000000 0.00000000 0.02921300 +Si 8.14500000 2.71500000 0.00023000 -0.00000000 -0.00000000 -0.02921300 +Si 8.14500000 2.71500000 5.43120000 0.00000000 0.00000000 -0.02497400 +Si 8.14500000 2.71500000 10.86532000 -0.00000000 0.00000000 0.04041700 +Si 9.50250000 4.07250000 1.35218000 -0.00000000 -0.00000000 -0.04041700 +Si 9.50250000 4.07250000 6.78630000 -0.00000000 0.00000000 0.02497400 +Si 9.50250000 4.07250000 12.21727000 -0.00000000 -0.00000000 0.02921300 +Si 8.14500000 10.86000000 2.71586000 0.00000000 0.00000000 -0.05186400 +Si 8.14500000 10.86000000 8.14988000 0.00000000 0.00000000 0.02472500 +Si 9.50250000 1.35750000 4.06762000 0.00000000 -0.00000000 -0.02472500 +Si 9.50250000 1.35750000 9.50164000 0.00000000 0.00000000 0.05186400 +Si 5.43000000 2.71500000 2.71586000 -0.00000000 0.00000000 -0.05186400 +Si 5.43000000 2.71500000 8.14988000 -0.00000000 0.00000000 0.02472500 +Si 6.78750000 4.07250000 4.06762000 0.00000000 0.00000000 -0.02472500 +Si 6.78750000 4.07250000 9.50164000 -0.00000000 0.00000000 0.05186400 +Si 5.43000000 5.43000000 0.00023000 -0.00000000 -0.00000000 -0.02921300 +Si 5.43000000 5.43000000 5.43120000 -0.00000000 0.00000000 -0.02497400 +Si 5.43000000 5.43000000 10.86532000 -0.00000000 -0.00000000 0.04041700 +Si 6.78750000 6.78750000 1.35218000 -0.00000000 -0.00000000 -0.04041700 +Si 6.78750000 6.78750000 6.78630000 -0.00000000 -0.00000000 0.02497400 +Si 6.78750000 6.78750000 12.21727000 -0.00000000 -0.00000000 0.02921300 +Si 8.14500000 8.14500000 0.00023000 -0.00000000 -0.00000000 -0.02921300 +Si 8.14500000 8.14500000 5.43120000 -0.00000000 0.00000000 -0.02497400 +Si 8.14500000 8.14500000 10.86532000 -0.00000000 -0.00000000 0.04041700 +Si 9.50250000 9.50250000 1.35218000 0.00000000 -0.00000000 -0.04041700 +Si 9.50250000 9.50250000 6.78630000 0.00000000 0.00000000 0.02497400 +Si 9.50250000 9.50250000 12.21727000 0.00000000 0.00000000 0.02921300 +Si 8.14500000 5.43000000 2.71586000 0.00000000 -0.00000000 -0.05186400 +Si 8.14500000 5.43000000 8.14988000 0.00000000 0.00000000 0.02472500 +Si 9.50250000 6.78750000 4.06762000 0.00000000 0.00000000 -0.02472500 +Si 9.50250000 6.78750000 9.50164000 0.00000000 -0.00000000 0.05186400 +Si 5.43000000 8.14500000 2.71586000 0.00000000 -0.00000000 -0.05186400 +Si 5.43000000 8.14500000 8.14988000 0.00000000 -0.00000000 0.02472500 +Si 6.78750000 9.50250000 4.06762000 0.00000000 0.00000000 -0.02472500 +Si 6.78750000 9.50250000 9.50164000 -0.00000000 -0.00000000 0.05186400 +80 +Lattice="10.86 0.0 0.0 0.0 10.86 0.0 0.0 0.0 24.859999996" Properties=species:S:1:pos:R:3:forces:R:3 magmom=4.499971 stress="-0.00032312916895610216 -0.0052038270261595375 -0.0 -0.0052038270261595375 -0.00032312916895610216 -0.0 -0.0 -0.0 -0.0033032937388372107" free_energy=-401.92616488 energy=-401.92500201 pbc="T T T" +Si 0.00000000 0.00000000 0.00030000 0.00000000 -0.00000000 -0.03907400 +Si 0.00000000 0.00000000 5.43154000 -0.00000000 0.00000000 -0.03962900 +Si 0.00000000 0.00000000 10.86687000 -0.00000000 -0.00000000 0.01958000 +Si 1.35750000 1.35750000 1.35063000 -0.00000000 -0.00000000 -0.01958000 +Si 1.35750000 1.35750000 6.78596000 0.00000000 -0.00000000 0.03962900 +Si 1.35750000 1.35750000 12.21720000 -0.00000000 0.00000000 0.03907400 +Si 2.71500000 2.71500000 0.00030000 -0.00000000 -0.00000000 -0.03907400 +Si 2.71500000 2.71500000 5.43154000 -0.00000000 0.00000000 -0.03962900 +Si 2.71500000 2.71500000 10.86687000 0.00000000 -0.00000000 0.01958000 +Si 4.07250000 4.07250000 1.35063000 0.00000000 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0.00000000 0.00000000 -0.01958000 +Si 1.35750000 6.78750000 6.78596000 0.00000000 -0.00000000 0.03962900 +Si 1.35750000 6.78750000 12.21720000 -0.00000000 0.00000000 0.03907400 +Si 2.71500000 8.14500000 0.00030000 -0.00000000 -0.00000000 -0.03907400 +Si 2.71500000 8.14500000 5.43154000 0.00000000 0.00000000 -0.03962900 +Si 2.71500000 8.14500000 10.86687000 0.00000000 0.00000000 0.01958000 +Si 4.07250000 9.50250000 1.35063000 -0.00000000 -0.00000000 -0.01958000 +Si 4.07250000 9.50250000 6.78596000 0.00000000 -0.00000000 0.03962900 +Si 4.07250000 9.50250000 12.21720000 0.00000000 -0.00000000 0.03907400 +Si 2.71500000 5.43000000 2.71611000 0.00000000 0.00000000 -0.07212500 +Si 2.71500000 5.43000000 8.15130000 0.00000000 0.00000000 0.00214900 +Si 4.07250000 6.78750000 4.06620000 0.00000000 0.00000000 -0.00214900 +Si 4.07250000 6.78750000 9.50139000 0.00000000 0.00000000 0.07212500 +Si 0.00000000 8.14500000 2.71611000 -0.00000000 -0.00000000 -0.07212500 +Si 0.00000000 8.14500000 8.15130000 0.00000000 0.00000000 0.00214900 +Si 1.35750000 9.50250000 4.06620000 -0.00000000 0.00000000 -0.00214900 +Si 1.35750000 9.50250000 9.50139000 0.00000000 0.00000000 0.07212500 +Si 5.43000000 0.00000000 0.00030000 -0.00000000 0.00000000 -0.03907400 +Si 5.43000000 0.00000000 5.43154000 -0.00000000 -0.00000000 -0.03962900 +Si 5.43000000 0.00000000 10.86687000 0.00000000 -0.00000000 0.01958000 +Si 6.78750000 1.35750000 1.35063000 0.00000000 -0.00000000 -0.01958000 +Si 6.78750000 1.35750000 6.78596000 -0.00000000 0.00000000 0.03962900 +Si 6.78750000 1.35750000 12.21720000 0.00000000 0.00000000 0.03907400 +Si 8.14500000 2.71500000 0.00030000 0.00000000 -0.00000000 -0.03907400 +Si 8.14500000 2.71500000 5.43154000 0.00000000 -0.00000000 -0.03962900 +Si 8.14500000 2.71500000 10.86687000 -0.00000000 0.00000000 0.01958000 +Si 9.50250000 4.07250000 1.35063000 0.00000000 0.00000000 -0.01958000 +Si 9.50250000 4.07250000 6.78596000 -0.00000000 0.00000000 0.03962900 +Si 9.50250000 4.07250000 12.21720000 0.00000000 -0.00000000 0.03907400 +Si 8.14500000 0.00000000 2.71611000 -0.00000000 -0.00000000 -0.07212500 +Si 8.14500000 0.00000000 8.15130000 -0.00000000 0.00000000 0.00214900 +Si 9.50250000 1.35750000 4.06620000 -0.00000000 -0.00000000 -0.00214900 +Si 9.50250000 1.35750000 9.50139000 -0.00000000 0.00000000 0.07212500 +Si 5.43000000 2.71500000 2.71611000 0.00000000 -0.00000000 -0.07212500 +Si 5.43000000 2.71500000 8.15130000 -0.00000000 0.00000000 0.00214900 +Si 6.78750000 4.07250000 4.06620000 0.00000000 -0.00000000 -0.00214900 +Si 6.78750000 4.07250000 9.50139000 -0.00000000 -0.00000000 0.07212500 +Si 5.43000000 5.43000000 0.00030000 0.00000000 -0.00000000 -0.03907400 +Si 5.43000000 5.43000000 5.43154000 -0.00000000 -0.00000000 -0.03962900 +Si 5.43000000 5.43000000 10.86687000 -0.00000000 0.00000000 0.01958000 +Si 6.78750000 6.78750000 1.35063000 0.00000000 -0.00000000 -0.01958000 +Si 6.78750000 6.78750000 6.78596000 -0.00000000 -0.00000000 0.03962900 +Si 6.78750000 6.78750000 12.21720000 0.00000000 0.00000000 0.03907400 +Si 8.14500000 8.14500000 0.00030000 0.00000000 -0.00000000 -0.03907400 +Si 8.14500000 8.14500000 5.43154000 0.00000000 0.00000000 -0.03962900 +Si 8.14500000 8.14500000 10.86687000 0.00000000 0.00000000 0.01958000 +Si 9.50250000 9.50250000 1.35063000 -0.00000000 -0.00000000 -0.01958000 +Si 9.50250000 9.50250000 6.78596000 0.00000000 -0.00000000 0.03962900 +Si 9.50250000 9.50250000 12.21720000 -0.00000000 -0.00000000 0.03907400 +Si 8.14500000 5.43000000 2.71611000 0.00000000 -0.00000000 -0.07212500 +Si 8.14500000 5.43000000 8.15130000 -0.00000000 0.00000000 0.00214900 +Si 9.50250000 6.78750000 4.06620000 0.00000000 0.00000000 -0.00214900 +Si 9.50250000 6.78750000 9.50139000 0.00000000 -0.00000000 0.07212500 +Si 5.43000000 8.14500000 2.71611000 -0.00000000 0.00000000 -0.07212500 +Si 5.43000000 8.14500000 8.15130000 0.00000000 0.00000000 0.00214900 +Si 6.78750000 9.50250000 4.06620000 -0.00000000 0.00000000 -0.00214900 +Si 6.78750000 9.50250000 9.50139000 0.00000000 -0.00000000 0.07212500 +80 +Lattice="10.86 0.0 0.0 0.0 10.86 0.0 0.0 0.0 24.859999996" Properties=species:S:1:pos:R:3:forces:R:3 magmom=4.4999872 stress="-0.0002534427195656156 -0.005176083518094985 -0.0 -0.005176083518094985 -0.0002534427195656156 -0.0 -0.0 -0.0 -0.003134885339602629" free_energy=-401.93263115 energy=-401.93147459 pbc="T T T" +Si 0.00000000 0.00000000 24.85840000 0.00000000 -0.00000000 -0.04825200 +Si 10.86000000 0.00000000 5.43000000 -0.00000000 0.00000000 -0.02105700 +Si 10.86000000 0.00000000 10.86998000 0.00000000 -0.00000000 0.01228300 +Si 1.35750000 1.35750000 1.34752000 -0.00000000 0.00000000 -0.01228300 +Si 1.35750000 1.35750000 6.78750000 0.00000000 -0.00000000 0.02105700 +Si 1.35750000 1.35750000 12.21910000 0.00000000 0.00000000 0.04825200 +Si 2.71500000 2.71500000 24.85840000 0.00000000 -0.00000000 -0.04825200 +Si 2.71500000 2.71500000 5.43000000 0.00000000 0.00000000 -0.02105700 +Si 2.71500000 2.71500000 10.86998000 0.00000000 -0.00000000 0.01228300 +Si 4.07250000 4.07250000 1.34752000 0.00000000 0.00000000 -0.01228300 +Si 4.07250000 4.07250000 6.78750000 0.00000000 0.00000000 0.02105700 +Si 4.07250000 4.07250000 12.21910000 0.00000000 0.00000000 0.04825200 +Si 2.71500000 0.00000000 2.71277000 -0.00000000 -0.00000000 -0.06010000 +Si 2.71500000 10.86000000 8.15335000 -0.00000000 0.00000000 0.00375900 +Si 4.07250000 1.35750000 4.06415000 0.00000000 -0.00000000 -0.00375900 +Si 4.07250000 1.35750000 9.50473000 -0.00000000 0.00000000 0.06010000 +Si 0.00000000 2.71500000 2.71277000 -0.00000000 -0.00000000 -0.06010000 +Si 10.86000000 2.71500000 8.15335000 0.00000000 0.00000000 0.00375900 +Si 1.35750000 4.07250000 4.06415000 0.00000000 0.00000000 -0.00375900 +Si 1.35750000 4.07250000 9.50473000 0.00000000 0.00000000 0.06010000 +Si 10.86000000 5.43000000 24.85840000 0.00000000 0.00000000 -0.04825200 +Si 10.86000000 5.43000000 5.43000000 -0.00000000 -0.00000000 -0.02105700 +Si 10.86000000 5.43000000 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9.50250000 4.07250000 6.78750000 -0.00000000 0.00000000 0.02105700 +Si 9.50250000 4.07250000 12.21910000 0.00000000 0.00000000 0.04825200 +Si 8.14500000 10.86000000 2.71277000 0.00000000 0.00000000 -0.06010000 +Si 8.14500000 0.00000000 8.15335000 0.00000000 0.00000000 0.00375900 +Si 9.50250000 1.35750000 4.06415000 0.00000000 0.00000000 -0.00375900 +Si 9.50250000 1.35750000 9.50473000 0.00000000 -0.00000000 0.06010000 +Si 5.43000000 2.71500000 2.71277000 -0.00000000 0.00000000 -0.06010000 +Si 5.43000000 2.71500000 8.15335000 0.00000000 -0.00000000 0.00375900 +Si 6.78750000 4.07250000 4.06415000 -0.00000000 -0.00000000 -0.00375900 +Si 6.78750000 4.07250000 9.50473000 0.00000000 -0.00000000 0.06010000 +Si 5.43000000 5.43000000 24.85840000 -0.00000000 -0.00000000 -0.04825200 +Si 5.43000000 5.43000000 5.43000000 0.00000000 -0.00000000 -0.02105700 +Si 5.43000000 5.43000000 10.86998000 0.00000000 0.00000000 0.01228300 +Si 6.78750000 6.78750000 1.34752000 0.00000000 0.00000000 -0.01228300 +Si 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0.00000000 -0.00000000 -0.02241600 +Si 5.43000000 8.14500000 8.15951000 -0.00000000 0.00000000 0.00849500 +Si 6.78750000 9.50250000 4.05799000 -0.00000000 -0.00000000 -0.00849500 +Si 6.78750000 9.50250000 9.51475000 0.00000000 -0.00000000 0.02241600 +80 +Lattice="10.86 0.0 0.0 0.0 10.86 0.0 0.0 0.0 24.859999996" Properties=species:S:1:pos:R:3:forces:R:3 magmom=4.4999999 stress="0.00033815872293122906 -0.004924138760719583 -0.0 -0.004924138760719583 0.00033815872293122906 -0.0 -0.0 -0.0 -0.001630881368556792" free_energy=-401.93917058 energy=-401.93788964 pbc="T T T" +Si 0.00000000 0.00000000 24.84127000 -0.00000000 -0.00000000 -0.13066000 +Si 10.86000000 0.00000000 5.41606000 -0.00000000 0.00000000 0.14337400 +Si 10.86000000 0.00000000 10.89802000 -0.00000000 -0.00000000 -0.05501300 +Si 1.35750000 1.35750000 1.31948000 0.00000000 -0.00000000 0.05501300 +Si 1.35750000 1.35750000 6.80144000 0.00000000 -0.00000000 -0.14337400 +Si 1.35750000 1.35750000 12.23623000 0.00000000 -0.00000000 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2.69303000 0.00000000 0.00000000 0.01324900 +Si 8.14500000 5.43000000 8.16582000 0.00000000 0.00000000 -0.00017500 +Si 9.50250000 6.78750000 4.05168000 0.00000000 0.00000000 0.00017500 +Si 9.50250000 6.78750000 9.52447000 0.00000000 0.00000000 -0.01324900 +Si 5.43000000 8.14500000 2.69303000 -0.00000000 -0.00000000 0.01324900 +Si 5.43000000 8.14500000 8.16582000 0.00000000 -0.00000000 -0.00017500 +Si 6.78750000 9.50250000 4.05168000 -0.00000000 -0.00000000 0.00017500 +Si 6.78750000 9.50250000 9.52447000 -0.00000000 -0.00000000 -0.01324900 +80 +Lattice="10.86 0.0 0.0 0.0 10.86 0.0 0.0 0.0 24.859999996" Properties=species:S:1:pos:R:3:forces:R:3 magmom=4.5 stress="0.0004993456961071642 -0.004984313150202223 -0.0 -0.004984313150202223 0.0004993456961071642 -0.0 -0.0 -0.0 -0.0012127252231591173" free_energy=-401.96023946 energy=-401.95901233 pbc="T T T" +Si 0.00000000 0.00000000 24.83338000 -0.00000000 0.00000000 -0.04277500 +Si 0.00000000 0.00000000 5.42402000 0.00000000 -0.00000000 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5.42204000 -0.00000000 0.00000000 0.01184300 +Si 8.14500000 8.14500000 10.90587000 -0.00000000 -0.00000000 0.00383000 +Si 9.50250000 9.50250000 1.31163000 -0.00000000 0.00000000 -0.00383000 +Si 9.50250000 9.50250000 6.79546000 -0.00000000 0.00000000 -0.01184300 +Si 9.50250000 9.50250000 12.26199000 -0.00000000 -0.00000000 -0.00034800 +Si 8.14500000 5.43000000 2.68217000 -0.00000000 0.00000000 -0.01022400 +Si 8.14500000 5.43000000 8.17291000 0.00000000 -0.00000000 -0.01296800 +Si 9.50250000 6.78750000 4.04459000 -0.00000000 -0.00000000 0.01296800 +Si 9.50250000 6.78750000 9.53533000 0.00000000 0.00000000 0.01022400 +Si 5.43000000 8.14500000 2.68217000 -0.00000000 0.00000000 -0.01022400 +Si 5.43000000 8.14500000 8.17291000 0.00000000 -0.00000000 -0.01296800 +Si 6.78750000 9.50250000 4.04459000 -0.00000000 0.00000000 0.01296800 +Si 6.78750000 9.50250000 9.53533000 0.00000000 0.00000000 0.01022400 +80 +Lattice="10.86 0.0 0.0 0.0 10.86 0.0 0.0 0.0 24.859999996" Properties=species:S:1:pos:R:3:forces:R:3 magmom=4.5 stress="0.0009700865558904054 -0.004892594173597368 -0.0 -0.004892594173597368 0.0009700865558904054 -0.0 -0.0 -0.0 -4.842786930772821e-05" free_energy=-401.96907293 energy=-401.96772779 pbc="T T T" +Si 0.00000000 0.00000000 24.81510000 0.00000000 0.00000000 0.00073200 +Si 0.00000000 0.00000000 5.42199000 -0.00000000 -0.00000000 0.01287100 +Si 0.00000000 10.86000000 10.90617000 -0.00000000 -0.00000000 0.00284500 +Si 1.35750000 1.35750000 1.31133000 -0.00000000 0.00000000 -0.00284500 +Si 1.35750000 1.35750000 6.79551000 -0.00000000 0.00000000 -0.01287100 +Si 1.35750000 1.35750000 12.26240000 0.00000000 -0.00000000 -0.00073200 +Si 2.71500000 2.71500000 24.81510000 0.00000000 -0.00000000 0.00073200 +Si 2.71500000 2.71500000 5.42199000 0.00000000 -0.00000000 0.01287100 +Si 2.71500000 2.71500000 10.90617000 0.00000000 0.00000000 0.00284500 +Si 4.07250000 4.07250000 1.31133000 -0.00000000 -0.00000000 -0.00284500 +Si 4.07250000 4.07250000 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and b/example/python_pkg/Al_learn/DRAFFLE/DOutput_placements/method_v85.0_r15.0_w0.0_g0.0_m0.0/rlxd_structures_seed0.traj differ diff --git a/example/python_pkg/Al_learn/DRAFFLE/DOutput_placements/method_v85.0_r15.0_w0.0_g0.0_m0.0/unrlxd_structures_seed0.traj b/example/python_pkg/Al_learn/DRAFFLE/DOutput_placements/method_v85.0_r15.0_w0.0_g0.0_m0.0/unrlxd_structures_seed0.traj new file mode 100644 index 00000000..e932ffbf Binary files /dev/null and b/example/python_pkg/Al_learn/DRAFFLE/DOutput_placements/method_v85.0_r15.0_w0.0_g0.0_m0.0/unrlxd_structures_seed0.traj differ diff --git a/example/python_pkg/Al_learn/DRAFFLE/learn.py b/example/python_pkg/Al_learn/DRAFFLE/learn.py index 3e4c8e09..d4498b14 100644 --- a/example/python_pkg/Al_learn/DRAFFLE/learn.py +++ b/example/python_pkg/Al_learn/DRAFFLE/learn.py @@ -126,6 +126,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct unrlxd_structures = [] rlxd_structures = [] iter2 = 0 + generator.init_seed(seed) # start the iterations, loop over the hosts, then repeat the process X times for iter in range(10): for host in hosts: @@ -144,8 +145,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct generator.generate( num_structures = 5, stoichiometry = { 'Al': num_atoms }, - seed = seed*1000+iter, - method_ratio = {"void": 0.5, "rand": 0.001, "walk": 0.5, "grow": 0.0, "min": 1.0}, + method_ratio = {"void": 0.1, "rand": 0.01, "walk": 0.25, "grow": 0.25, "min": 1.0}, verbose = 0, ) diff --git a/example/python_pkg/Al_learn/DRAFFLE/learn_placement.py b/example/python_pkg/Al_learn/DRAFFLE/learn_placement.py index d18fda80..029aeaf0 100644 --- a/example/python_pkg/Al_learn/DRAFFLE/learn_placement.py +++ b/example/python_pkg/Al_learn/DRAFFLE/learn_placement.py @@ -1,9 +1,10 @@ # from mace.calculators import mace_mp # from ase.calculators.vasp import Vasp from chgnet.model import CHGNetCalculator +from ase.calculators.singlepoint import SinglePointCalculator from raffle.generator import raffle_generator from ase import build, Atoms -from ase.optimize import BFGS, FIRE +from ase.optimize import FIRE from ase.io import write from ase.visualize import view import numpy as np @@ -31,17 +32,10 @@ def runInParallel(*fns): print(results) -def process_structure_with_queue(i, structure, num_old, calc_params, optimise_structure, iteration, queue): - # Perform the computation - result = process_structure(i, structure, num_old, calc_params, optimise_structure, iteration) - queue.put(result) # Report completion - -def process_structure(i, atoms, num_structures_old, calc_params, optimise_structure, iteration): - if i < num_structures_old: - return +def process_structure(i, atoms, calc_params, optimise_structure, calc): + # Check if the structure has already been processed # calc = Vasp(**calc_params, label=f"struct{i}", directory=f"iteration{iteration}/struct{i}/", txt=f"stdout{i}.o") - inew = i - num_structures_old atoms.calc = calc # positions_initial = atoms.get_positions() @@ -51,7 +45,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct # Optimise the structure if requested if optimise_structure: - optimizer = FIRE(atoms, trajectory = f"traje{inew}.traj", logfile=f"optimisation{inew}.log") + optimizer = FIRE(atoms, trajectory = f"traje{i}.traj", logfile=f"optimisation{i}.log") try: optimizer.run(fmax=0.05, steps=100) except Exception as e: @@ -72,7 +66,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct print(f"Distance too small: {atoms.get_all_distances(mic=True).min()}") return None, None, None - if abs(energy_rlxd - energy_unrlxd) > 10.0: + if abs(energy_rlxd - energy_unrlxd) > 5.0: print(f"Energy difference too large: {energy_rlxd} vs {energy_unrlxd}") return None, None, None @@ -137,9 +131,17 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct """ #void_val; rand_val; walk_val; grow_val; min_val ##############[ V, R, W, G, M] - method_val = [85.0, 15.0, 0.0, 0.0, 0.0] #change - - + method_dicts = [ + {"void": 1.0, "rand": 0.0, "walk": 0.0, "grow": 0.0, "min": 0.0}, + {"void": 0.0, "rand": 1.0, "walk": 0.0, "grow": 0.0, "min": 0.0}, + {"void": 0.0, "rand": 0.0, "walk": 1.0, "grow": 0.0, "min": 0.0}, + {"void": 0.0, "rand": 0.0, "walk": 0.0, "grow": 1.0, "min": 0.0}, + {"void": 0.0, "rand": 0.0, "walk": 0.0, "grow": 0.0, "min": 1.0}, + {"void": 85.0, "rand": 15.0, "walk": 0.0, "grow": 0.0, "min": 0.0}, + {"void": 0.0, "rand": 15.0, "walk": 85.0, "grow": 0.0, "min": 0.0}, + {"void": 0.0, "rand": 15.0, "walk": 0.0, "grow": 85.0, "min": 0.0}, + {"void": 0.0, "rand": 15.0, "walk": 0.0, "grow": 0.0, "min": 85.0}, + ] hosts = [] for crystal_structure in crystal_structures: @@ -166,8 +168,26 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct density = 1.61 # u/A^3 # num_atoms = 7 - for seed in range(1): - print(f"Seed: {seed}") + # get the current directory + cwd = os.getcwd() + print(f"Current working directory: {cwd}") + + seed = 0 + for methods in method_dicts: + # move to the cwd + os.chdir(cwd) + print(f"Changed directory to {cwd}") + + # print the methods + print(f"Method: {methods}") + + # make method directory + method_dir = f"method_v{methods['void']}_r{methods['rand']}_w{methods['walk']}_g{methods['grow']}_m{methods['min']}/" + if not os.path.exists(method_dir): + os.makedirs(method_dir) + os.chdir(method_dir) + print(f"Changed directory to {method_dir}") + energies_rlxd_filename = f"energies_rlxd_seed{seed}.txt" energies_unrlxd_filename = f"energies_unrlxd_seed{seed}.txt" generator = raffle_generator() @@ -198,11 +218,17 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct else: open(energies_unrlxd_filename, "w").close() + # delete .traj files if they exist + if os.path.exists(f"unrlxd_structures_seed{seed}.xyz"): + os.remove(f"unrlxd_structures_seed{seed}.xyz") + if os.path.exists(f"rlxd_structures_seed{seed}.xyz"): + os.remove(f"rlxd_structures_seed{seed}.xyz") - num_structures_old = 0 + num_structures_tot = 0 unrlxd_structures = [] rlxd_structures = [] - iter2 = 0 + iter2 = -1 + generator.init_seed(put=seed) for iter in range(10): for host in hosts: generator.set_host(host) @@ -215,17 +241,16 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct print(f"Volume: {volume}") print(f"Number of atoms: {num_atoms}") - generator.generate( + generated_structures = generator.generate( num_structures = 5, stoichiometry = { 'Al': num_atoms }, - seed = seed*1000+iter, - method_ratio = {"void": method_val[0], "rand": method_val[1], "walk": method_val[2], "grow": method_val[3], "min": method_val[4]}, + method_ratio = methods, verbose = 0, + calc = calc, ) # print the number of structures generated print("Total number of structures generated: ", generator.num_structures) - generated_structures = generator.get_structures(calc) num_structures_new = len(generated_structures) # check if directory iteration[iter] exists, if not create it @@ -235,51 +260,63 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct generator.print_settings(iterdir+"generator_settings.txt") # set up list of energies - energy_unrlxd = np.zeros(num_structures_new - num_structures_old) - energy_rlxd = np.zeros(num_structures_new - num_structures_old) - for i in range(num_structures_new - num_structures_old): - write(iterdir+f"POSCAR_unrlxd_{i}", generated_structures[num_structures_old + i]) - print(f"Structure {i} energy per atom: {generated_structures[num_structures_old + i].get_potential_energy() / len(generated_structures[num_structures_old + i])}") - unrlxd_structures.append(deepcopy(generated_structures[num_structures_old + i])) - + for i in reversed(range(len(generated_structures))): + if generated_structures[i] is None: + print(f"Structure {i} is None, skipping") + del generated_structures[i] + continue + write(iterdir+f"POSCAR_unrlxd_{i}", generated_structures[i]) + print(f"Structure {i} energy per atom: {generated_structures[i].get_potential_energy() / len(generated_structures[i])}") + + # Start parallel execution print("Starting parallel execution") results = Parallel(n_jobs=5)( - delayed(process_structure)(i, deepcopy(generated_structures[i]), num_structures_old, calc_params, optimise_structure, iteration=seed) - for i in range(num_structures_old, num_structures_new) + delayed(process_structure)(i, generated_structures[i].copy(), calc_params, optimise_structure, calc=calc) + for i in range(len(generated_structures)) ) # Wait for all futures to complete + energies_unrlxd = [] + energies_rlxd = [] for j, result in enumerate(results): - generated_structures[j+num_structures_old], energy_unrlxd[j], energy_rlxd[j] = result - rlxd_structures.append(deepcopy(generated_structures[j+num_structures_old])) + rlxd_generated_structure, energy_unrlxd, energy_rlxd = result + if rlxd_generated_structure is None: + print("Structure failed the checks") + continue + else: + unrlxd_structures.append(generated_structures[j].copy()) + unrlxd_structures[-1].calc = SinglePointCalculator( + generated_structures[j], + energy=generated_structures[j].get_potential_energy(), + forces=generated_structures[j].get_forces() + ) + rlxd_structures.append(rlxd_generated_structure.copy()) + rlxd_structures[-1].calc = SinglePointCalculator( + rlxd_generated_structure, + energy=rlxd_generated_structure.get_potential_energy(), + forces=rlxd_generated_structure.get_forces() + ) + energies_unrlxd.append(energy_unrlxd) + energies_rlxd.append(energy_rlxd) print("All futures completed") + num_structures_new = len(energies_unrlxd) - # Remove structures that failed the checks - for j, atoms in reversed(list(enumerate(generated_structures))): - if atoms is None: - energy_unrlxd = np.delete(energy_unrlxd, j-num_structures_old) - energy_rlxd = np.delete(energy_rlxd, j-num_structures_old) - del generated_structures[j] - # del unrlxd_structures[j] - del rlxd_structures[j] - generator.remove_structure(j) - num_structures_new = len(generated_structures) # write the structures to files - for i in range(num_structures_new - num_structures_old): - write(iterdir+f"POSCAR_{i}", generated_structures[num_structures_old + i]) - print(f"Structure {i} energy per atom: {energy_rlxd[i]}") + for i in range(num_structures_new): + write(iterdir+f"POSCAR_{i}", rlxd_structures[num_structures_tot + i]) + print(f"Structure {i} energy per atom: {energies_rlxd[i]}") # append energy per atom to the 'energies_unrlxd_filename' file with open(energies_unrlxd_filename, "a") as energy_file: - energy_file.write(f"{i+num_structures_old} {energy_unrlxd[i]}\n") + energy_file.write(f"{i+num_structures_tot} {energies_unrlxd[i]}\n") # append energy per atom to the 'energies_rlxd_filename' file with open(energies_rlxd_filename, "a") as energy_file: - energy_file.write(f"{i+num_structures_old} {energy_rlxd[i]}\n") + energy_file.write(f"{i+num_structures_tot} {energies_rlxd[i]}\n") # update the distribution functions print("Updating distributions") - generator.distributions.update(generated_structures[num_structures_old:], from_host=False, deallocate_systems=False) + generator.distributions.update(rlxd_structures[num_structures_tot:], from_host=False, deallocate_systems=False) # print the new distribution functions to a file print("Printing distributions") @@ -289,8 +326,12 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct generator.distributions.write_4body(iterdir+"df4.txt") generator.distributions.deallocate_systems() + write(f"unrlxd_structures_seed{seed}.xyz", unrlxd_structures[num_structures_tot:], append=True) + write(f"rlxd_structures_seed{seed}.xyz", rlxd_structures[num_structures_tot:], append=True) + # update the number of structures generated - num_structures_old = num_structures_new + num_structures_tot += num_structures_new + generator.distributions.write_gdfs(f"gdfs_seed{seed}.txt") diff --git a/example/python_pkg/Al_learn/DRAFFLE/pca.ipynb b/example/python_pkg/Al_learn/DRAFFLE/pca.ipynb index ead714fe..92fb2772 100644 --- a/example/python_pkg/Al_learn/DRAFFLE/pca.ipynb +++ b/example/python_pkg/Al_learn/DRAFFLE/pca.ipynb @@ -45,7 +45,8 @@ "source": [ "## Set the plotting parameters\n", "seed = 0\n", - "identifier = \"\"" + "identifier = \"\"\n", + "output_directory_prefix = \"DOutput\"" ] }, { @@ -131,9 +132,9 @@ "outputs": [], "source": [ "## Load the unrelaxed structures\n", - "unrlxd_structures = read(\"DOutput\"+identifier+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", - "for structure in unrlxd_structures:\n", - " structure.calc = calc" + "unrlxd_structures = read(output_directory_prefix+identifier+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", + "# for structure in unrlxd_structures:\n", + "# structure.calc = calc" ] }, { @@ -143,9 +144,9 @@ "outputs": [], "source": [ "## Load the relaxed structures\n", - "rlxd_structures = read(\"DOutput\"+identifier+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", - "for structure in rlxd_structures:\n", - " structure.calc = calc" + "rlxd_structures = read(output_directory_prefix+identifier+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", + "# for structure in rlxd_structures:\n", + "# structure.calc = calc" ] }, { @@ -154,25 +155,27 @@ "metadata": {}, "outputs": [], "source": [ - "## Read energies from energies_unrlxd_seed0.txt and add to the respective structures using a SinglePointCalculator\n", - "## The file has the form \"index energy\"\n", - "## This is done because there seem to be issues with storing the energy in the ASE trajectory file for some setups\n", - "filename = \"DOutput\"+identifier+\"/energies_unrlxd_seed\"+str(seed)+\".txt\"\n", - "with open(filename) as f:\n", - " for line in f:\n", - " index, energy = line.split()\n", - " index = int(index)\n", - " energy = float(energy)\n", - " unrlxd_structures[index].calc = SinglePointCalculator(unrlxd_structures[index], energy=energy * len(unrlxd_structures[index]))\n", - "\n", - "\n", - "filename = \"DOutput\"+identifier+\"/energies_rlxd_seed\"+str(seed)+\".txt\"\n", - "with open(filename) as f:\n", - " for line in f:\n", - " index, energy = line.split()\n", - " index = int(index)\n", - " energy = float(energy)\n", - " rlxd_structures[index].calc = SinglePointCalculator(rlxd_structures[index], energy=energy * len(rlxd_structures[index]))" + "## This is now addressed by using SinglePointCalculator to store the energy in the Atoms object directly before writing to the trajectory file\n", + "\n", + "# ## Read energies from energies_unrlxd_seed0.txt and add to the respective structures using a SinglePointCalculator\n", + "# ## The file has the form \"index energy\"\n", + "# ## This is done because there seem to be issues with storing the energy in the ASE trajectory file for some setups\n", + "# filename = output_directory_prefix+identifier+\"/energies_unrlxd_seed\"+str(seed)+\".txt\"\n", + "# with open(filename) as f:\n", + "# for line in f:\n", + "# index, energy = line.split()\n", + "# index = int(index)\n", + "# energy = float(energy)\n", + "# unrlxd_structures[index].calc = SinglePointCalculator(unrlxd_structures[index], energy=energy * len(unrlxd_structures[index]))\n", + "\n", + "\n", + "# filename = output_directory_prefix+identifier+\"/energies_rlxd_seed\"+str(seed)+\".txt\"\n", + "# with open(filename) as f:\n", + "# for line in f:\n", + "# index, energy = line.split()\n", + "# index = int(index)\n", + "# energy = float(energy)\n", + "# rlxd_structures[index].calc = SinglePointCalculator(rlxd_structures[index], energy=energy * len(rlxd_structures[index]))" ] }, { @@ -209,6 +212,22 @@ "print(\"Relaxed min energy: \", np.min(energies_per_atom))" ] }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# print the min, max, mean, and std of the relaxed energies\n", + "print(\"Relaxed energies per atom: min = {:.2f}, max = {:.2f}, mean = {:.2f}, std = {:.2f}\".format(\n", + " np.min(rlxd_delta_en_per_atom), np.max(rlxd_delta_en_per_atom), \n", + " np.mean(rlxd_delta_en_per_atom), np.std(rlxd_delta_en_per_atom)))\n", + "# plot in latex table format\n", + "print(\"Aluminium search & {:.2f} & {:.2f} & {:.2f} & {:.2f} \\\\\\\\\".format(\n", + " np.min(rlxd_delta_en_per_atom), np.max(rlxd_delta_en_per_atom), \n", + " np.mean(rlxd_delta_en_per_atom), np.std(rlxd_delta_en_per_atom)))" + ] + }, { "cell_type": "code", "execution_count": null, @@ -398,12 +417,92 @@ "execution_count": null, "metadata": {}, "outputs": [], - "source": [] + "source": [ + "from raffle.generator import raffle_generator\n", + "\n", + "generator = raffle_generator()\n", + "generator.distributions.read_gdfs( output_directory_prefix+identifier+\"/gdfs_seed\"+str(seed)+\".txt\" )\n", + "descriptor = generator.get_descriptor()\n", + "\n", + "# Create a figure with 3 subplots side by side\n", + "fig, axes = plt.subplots(1, 3, figsize=(18, 5))\n", + "\n", + "# Plot for each n-body descriptor (2-body, 3-body, 4-body)\n", + "for j in range(3):\n", + " # Calculate x-axis values\n", + " x = np.arange(generator.distributions.cutoff_min[j],\n", + " generator.distributions.cutoff_max[j] + generator.distributions.width[j],\n", + " generator.distributions.width[j])\n", + "\n", + " # Plot on the respective subplot\n", + " for idx in range(len(descriptor[j])):\n", + " axes[j].plot(x, descriptor[j][idx,:],\n", + " color='black')\n", + "\n", + " # Set labels and title for each subplot\n", + " # axes[j].set_ylabel('Descriptor value')\n", + " # axes[j].set_title(f'{j+2}-body descriptor')\n", + "\n", + "# set the legend font size\n", + "for ax in axes:\n", + " for label in (ax.get_xticklabels() + ax.get_yticklabels()):\n", + " label.set_fontsize(16)\n", + "\n", + "axes[0].set_ylabel('Distribution function (arb. units)', fontsize=20)\n", + "axes[0].set_xlabel('Bond length (Å)', fontsize=20)\n", + "axes[1].set_xlabel('3-body angle (radians)', fontsize=20)\n", + "axes[2].set_xlabel('4-body angle (radians)', fontsize=20)\n", + "axes[0].set_xlim(0, 6)\n", + "axes[1].set_xlim(0, np.pi)\n", + "axes[2].set_xlim(0, np.pi)\n", + "\n", + "axes[0].set_ylim(0, None)\n", + "axes[1].set_ylim(0, 1.0)\n", + "axes[2].set_ylim(0, 1.0)\n", + "\n", + "# reduce number of ticks to five at most\n", + "axes[0].xaxis.set_major_locator(plt.MaxNLocator(3))\n", + "axes[0].yaxis.set_major_locator(plt.MaxNLocator(3))\n", + "\n", + "# set x ticks to 0, 1, 2, 3\n", + "axes[1].set_xticks([0, 1, 2, 3])\n", + "axes[2].set_xticks([0, 1, 2, 3])\n", + "# axes[1].set_yticks([0, 0.1, 0.2])\n", + "# axes[2].set_yticks([0, 0.05, 0.1])\n", + "\n", + "# have the ticks point intwards and on both sides\n", + "for ax in axes:\n", + " ax.tick_params(axis='both', which='major', direction='in', length=10, width=1)\n", + " ax.tick_params(axis='both', which='minor', direction='in', length=5, width=1)\n", + " ax.tick_params(axis='x', which='both', bottom=True, top=True)\n", + " ax.tick_params(axis='y', which='both', left=True, right=True)\n", + "\n", + "axes[1].yaxis.set_major_locator(MultipleLocator(0.5))\n", + "axes[2].yaxis.set_major_locator(MultipleLocator(0.5))\n", + "# add minor ticks to all axes\n", + "for ax in axes:\n", + " ax.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + " ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + " \n", + "\n", + "\n", + "# axes[0].set_xlabel('Distance (Å)')\n", + "# axes[1].set_xlabel('3-body angle (radians)')\n", + "# axes[2].set_xlabel('Improper dihedral angle (radians)')\n", + "# plt.tight_layout()\n", + "# plt.show()\n", + "\n", + "# get figures closer together\n", + "plt.subplots_adjust(wspace=0.1, hspace=0)\n", + "# remove labels for y axis for the second and third plots\n", + "\n", + "plt.savefig('Al_RAFFLE'+identifier+'_gen_descriptor_rlxd_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')\n" + ] } ], "metadata": { "kernelspec": { - "display_name": "raffle_env", + "display_name": "Python 3", "language": "python", "name": "python3" }, @@ -417,7 +516,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.12.8" + "version": "3.12.2" } }, "nbformat": 4, diff --git a/example/python_pkg/Al_learn/DRAFFLE/pca_placement_boa.ipynb b/example/python_pkg/Al_learn/DRAFFLE/pca_placement_boa.ipynb index f82c3bc6..8b62dc43 100644 --- a/example/python_pkg/Al_learn/DRAFFLE/pca_placement_boa.ipynb +++ b/example/python_pkg/Al_learn/DRAFFLE/pca_placement_boa.ipynb @@ -2,19 +2,9 @@ "cells": [ { "cell_type": "code", - "execution_count": 2, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/home/ntt203/.conda/envs/raffle_env/lib/python3.12/site-packages/tqdm/auto.py:21: TqdmWarning: IProgress not found. Please update jupyter and ipywidgets. See https://ipywidgets.readthedocs.io/en/stable/user_install.html\n", - " from .autonotebook import tqdm as notebook_tqdm\n", - "2025-02-27 11:34:53,377\tINFO util.py:154 -- Missing packages: ['ipywidgets']. Run `pip install -U ipywidgets`, then restart the notebook server for rich notebook output.\n" - ] - } - ], + "outputs": [], "source": [ "import matplotlib.pyplot as plt\n", "%matplotlib inline\n", @@ -36,7 +26,7 @@ }, { "cell_type": "code", - "execution_count": 3, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -49,7 +39,7 @@ }, { "cell_type": "code", - "execution_count": 4, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -57,12 +47,13 @@ "seed = 0\n", "identifier = \"\"\n", "prefix = \"\"\n", - "method = \"2\"" + "output_directory_prefix = \"DOutput/\"\n", + "method = \"\" #\"2\"" ] }, { "cell_type": "code", - "execution_count": 5, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -73,18 +64,9 @@ }, { "cell_type": "code", - "execution_count": 6, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "CHGNet v0.3.0 initialized with 412,525 parameters\n", - "CHGNet will run on cuda\n" - ] - } - ], + "outputs": [], "source": [ "## Set the calculators\n", "from chgnet.model import CHGNetCalculator\n", @@ -96,18 +78,7 @@ "cell_type": "code", "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "BCC\n", - "$\\alpha$\n", - "FCC\n", - "HCP\n" - ] - } - ], + "outputs": [], "source": [ "## Load known structures\n", "poscar_files = glob.glob(\"../known_phases/*.vasp\")\n", @@ -158,59 +129,32 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ "## Load the unrelaxed structures\n", - "unrlxd_structures = read(prefix+\"DOutput\"+method+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", - "for structure in unrlxd_structures:\n", - " structure.calc = calc\n", + "unrlxd_structures = read(prefix+output_directory_prefix+method+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", + "# for structure in unrlxd_structures:\n", + "# structure.calc = calc\n", " " ] }, { "cell_type": "code", - "execution_count": 9, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ "## Load the relaxed structures\n", - "rlxd_structures = read(prefix+\"DOutput\"+method+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", - "for structure in rlxd_structures:\n", - " structure.calc = calc" - ] - }, - { - "cell_type": "code", - "execution_count": 10, - "metadata": {}, - "outputs": [], - "source": [ - "## Read energies from energies_unrlxd_seed0.txt and add to the respective structures using a SinglePointCalculator\n", - "## The file has the form \"index energy\"\n", - "## This is done because there seem to be issues with storing the energy in the ASE trajectory file for some setups\n", - "filename = prefix+\"DOutput\"+method+\"/energies_unrlxd_seed\"+str(seed)+\".txt\"\n", - "with open(filename) as f:\n", - " for line in f:\n", - " index, energy = line.split()\n", - " index = int(index)\n", - " energy = float(energy)\n", - " unrlxd_structures[index].calc = SinglePointCalculator(unrlxd_structures[index], energy=energy * len(unrlxd_structures[index]))\n", - "\n", - "\n", - "filename = prefix+\"DOutput\"+method+\"/energies_rlxd_seed\"+str(seed)+\".txt\"\n", - "with open(filename) as f:\n", - " for line in f:\n", - " index, energy = line.split()\n", - " index = int(index)\n", - " energy = float(energy)\n", - " rlxd_structures[index].calc = SinglePointCalculator(rlxd_structures[index], energy=energy * len(rlxd_structures[index]))" + "rlxd_structures = read(prefix+output_directory_prefix+method+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", + "# for structure in rlxd_structures:\n", + "# structure.calc = calc" ] }, { "cell_type": "code", - "execution_count": 11, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -220,17 +164,9 @@ }, { "cell_type": "code", - "execution_count": 12, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Unrelaxed min energy: -3.661088705062866\n" - ] - } - ], + "outputs": [], "source": [ "## Calculate energies per atom for each unrelaxed structure\n", "energies_per_atom = [structure.get_potential_energy() / len(structure) for structure in unrlxd_structures]\n", @@ -240,17 +176,9 @@ }, { "cell_type": "code", - "execution_count": 13, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Relaxed min energy: -3.663501501083374\n" - ] - } - ], + "outputs": [], "source": [ "## Calculate energies per atom for each relaxed structure\n", "energies_per_atom = [structure.get_potential_energy() / len(structure) for structure in rlxd_structures]\n", @@ -260,7 +188,7 @@ }, { "cell_type": "code", - "execution_count": 14, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -270,7 +198,7 @@ }, { "cell_type": "code", - "execution_count": 15, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -282,7 +210,7 @@ }, { "cell_type": "code", - "execution_count": 16, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -294,7 +222,7 @@ }, { "cell_type": "code", - "execution_count": 17, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -306,7 +234,7 @@ }, { "cell_type": "code", - "execution_count": 18, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -316,7 +244,7 @@ }, { "cell_type": "code", - "execution_count": 19, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -334,7 +262,7 @@ }, { "cell_type": "code", - "execution_count": 20, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -346,17 +274,9 @@ }, { "cell_type": "code", - "execution_count": 21, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "1031\n" - ] - } - ], + "outputs": [], "source": [ "## Get the index of the structure with the minimum energy\n", "min_energy_index = np.argmin(rlxd_delta_en_per_atom)\n", @@ -367,41 +287,7 @@ "cell_type": "code", "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "26\n", - "[0, 1, 2, 3, 4, 60, 61, 62, 63, 64, 120, 121, 122, 123, 124, 180, 181, 182, 183, 184, 240, 241, 242, 243, 244, 300, 301, 302, 303, 304, 360, 361, 362, 363, 364, 420, 421, 422, 423, 424, 480, 481, 482, 483, 484, 540, 541, 542, 543, 544, 600, 601, 602, 603, 604, 660, 661, 662, 663, 664, 720, 721, 722, 723, 724, 780, 781, 782, 783, 784, 840, 841, 842, 843, 844, 900, 901, 902, 903, 904, 960, 961, 962, 963, 964, 1020, 1021, 1022, 1023, 1024, 1080, 1081, 1082, 1083, 1084, 1140, 1141, 1142, 1143, 1144]\n", - "[5, 6, 7, 8, 9, 65, 66, 67, 68, 69, 125, 126, 128, 129, 185, 187, 188, 189, 245, 246, 247, 248, 305, 306, 307, 365, 366, 367, 368, 369, 425, 426, 427, 429, 485, 488, 489, 545, 546, 548, 549, 605, 606, 608, 665, 666, 667, 668, 669, 725, 726, 728, 729, 785, 786, 787, 788, 845, 846, 847, 848, 849, 905, 906, 907, 908, 909, 965, 966, 968, 969, 1025, 1026, 1027, 1028, 1085, 1087, 1088, 1089, 1145, 1148, 1149]\n", - "[10, 11, 12, 13, 14, 70, 71, 72, 73, 74, 130, 132, 133, 134, 190, 191, 192, 193, 194, 251, 252, 254, 310, 312, 314, 370, 371, 372, 374, 431, 432, 433, 434, 490, 491, 492, 493, 494, 550, 551, 552, 553, 554, 610, 611, 612, 613, 614, 671, 672, 673, 674, 730, 731, 732, 733, 734, 790, 792, 793, 794, 850, 851, 852, 853, 854, 910, 911, 912, 913, 914, 970, 972, 973, 974, 1031, 1032, 1033, 1034, 1090, 1091, 1093, 1150, 1151, 1152, 1153]\n", - "[15, 16, 17, 18, 19, 75, 76, 77, 78, 135, 136, 137, 139, 195, 196, 197, 198, 255, 256, 257, 259, 315, 317, 318, 319, 376, 377, 378, 437, 438, 439, 495, 496, 497, 498, 499, 555, 557, 558, 615, 617, 618, 619, 675, 676, 677, 678, 679, 735, 736, 737, 738, 739, 795, 797, 798, 799, 855, 856, 857, 858, 859, 915, 916, 917, 918, 919, 975, 976, 977, 978, 1035, 1036, 1037, 1038, 1039, 1095, 1096, 1097, 1098, 1099, 1155, 1156, 1157, 1158, 1159]\n", - "[20, 21, 22, 23, 24, 80, 81, 82, 83, 84, 140, 141, 142, 143, 144, 200, 201, 202, 203, 204, 260, 261, 262, 263, 264, 320, 321, 322, 323, 324, 380, 381, 382, 383, 384, 440, 441, 442, 443, 500, 501, 502, 503, 504, 560, 561, 562, 563, 564, 620, 621, 622, 623, 624, 680, 681, 682, 683, 684, 740, 741, 742, 743, 744, 800, 801, 802, 803, 804, 860, 861, 862, 863, 864, 920, 921, 922, 923, 924, 980, 981, 982, 983, 984, 1040, 1041, 1042, 1043, 1044, 1100, 1101, 1102, 1103, 1104, 1160, 1161, 1162, 1164]\n", - "[25, 26, 27, 28, 29, 85, 86, 87, 88, 89, 146, 147, 148, 149, 205, 206, 207, 265, 266, 267, 268, 269, 326, 327, 328, 329, 385, 387, 445, 446, 448, 449, 505, 506, 507, 509, 565, 567, 568, 626, 627, 628, 629, 685, 686, 687, 688, 745, 746, 747, 749, 805, 806, 808, 865, 866, 867, 869, 925, 926, 927, 986, 987, 989, 1047, 1049, 1105, 1107, 1108, 1109, 1165, 1166, 1167, 1168, 1169]\n", - "[30, 31, 32, 33, 34, 90, 91, 92, 93, 94, 151, 152, 211, 212, 270, 271, 274, 330, 331, 391, 393, 450, 451, 453, 510, 511, 512, 513, 514, 571, 630, 631, 633, 634, 690, 691, 693, 751, 753, 811, 812, 870, 872, 873, 931, 932, 933, 1054, 1110, 1111, 1172, 1173]\n", - "[35, 36, 37, 38, 39, 95, 96, 156, 157, 158, 216, 218, 219, 275, 276, 277, 279, 335, 336, 396, 455, 456, 457, 515, 516, 518, 576, 577, 579, 635, 636, 638, 639, 695, 697, 698, 699, 758, 759, 816, 817, 819, 875, 876, 879, 936, 937, 939, 1059, 1115, 1116, 1117, 1118, 1119, 1177, 1178, 1179]\n", - "[40, 41, 43, 44, 100, 104, 160, 161, 162, 220, 221, 223, 280, 281, 283, 284, 340, 400, 403, 404, 460, 461, 462, 520, 523, 524, 580, 582, 583, 640, 642, 700, 702, 703, 704, 760, 763, 764, 820, 822, 823, 880, 884, 940, 941, 942, 1000, 1060, 1120, 1121, 1122, 1123, 1124, 1180, 1182]\n", - "[42, 101, 102, 163, 282, 342, 344, 401, 402, 464, 521, 641, 644, 701, 824, 881, 882, 943, 944, 1001, 1004, 1062, 1063, 1181, 1183, 1184]\n", - "[45, 46, 47, 48, 106, 107, 108, 109, 165, 166, 167, 168, 169, 225, 228, 229, 285, 287, 288, 289, 345, 346, 347, 349, 405, 406, 407, 408, 409, 465, 466, 467, 468, 469, 525, 526, 527, 528, 529, 585, 586, 587, 588, 589, 645, 646, 648, 649, 705, 706, 707, 765, 766, 767, 768, 769, 825, 826, 827, 829, 885, 886, 887, 888, 889, 946, 947, 948, 949, 1005, 1006, 1007, 1009, 1065, 1066, 1067, 1068, 1069, 1126, 1127, 1128, 1129, 1185, 1186, 1187, 1188, 1189]\n", - "[49, 105, 226, 227, 286, 348, 647, 708, 709, 828, 945, 1008, 1125]\n", - "[50, 51, 52, 53, 54, 55, 56, 58, 59, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 170, 171, 172, 173, 174, 175, 176, 177, 178, 179, 230, 231, 232, 233, 234, 235, 236, 237, 238, 239, 290, 291, 292, 293, 294, 295, 296, 297, 298, 299, 350, 351, 352, 353, 354, 355, 356, 357, 358, 359, 410, 411, 412, 413, 414, 415, 416, 417, 418, 419, 470, 471, 472, 473, 474, 475, 476, 477, 478, 479, 530, 531, 532, 533, 534, 535, 536, 537, 538, 590, 591, 592, 593, 594, 595, 596, 598, 599, 650, 651, 652, 653, 654, 655, 656, 657, 658, 659, 710, 711, 712, 713, 715, 716, 717, 718, 719, 770, 771, 772, 773, 774, 775, 776, 777, 778, 779, 830, 831, 832, 833, 834, 835, 836, 837, 838, 839, 890, 891, 892, 893, 894, 895, 896, 897, 898, 899, 950, 951, 952, 953, 954, 955, 956, 957, 958, 1010, 1012, 1013, 1014, 1015, 1016, 1017, 1018, 1019, 1070, 1071, 1072, 1073, 1074, 1075, 1076, 1077, 1078, 1079, 1130, 1131, 1132, 1133, 1134, 1135, 1136, 1137, 1138, 1139, 1190, 1191, 1192, 1193, 1194, 1195, 1196, 1197, 1198, 1199]\n", - "[57, 597, 959]\n", - "[79, 138, 199, 258, 316, 375, 379, 435, 436, 556, 559, 616, 796, 979]\n", - "[97, 98, 99, 155, 159, 215, 217, 278, 337, 338, 339, 395, 397, 398, 399, 458, 459, 517, 519, 575, 578, 637, 696, 755, 756, 757, 815, 818, 877, 878, 935, 938, 995, 996, 997, 998, 999, 1055, 1056, 1057, 1058, 1175, 1176]\n", - "[103, 164, 222, 224, 341, 343, 463, 522, 581, 584, 643, 761, 762, 821, 883, 1002, 1003, 1061, 1064]\n", - "[127, 186, 249, 308, 309, 428, 486, 487, 547, 607, 609, 727, 789, 1146, 1147]\n", - "[131, 250, 253, 311, 313, 373, 430, 670, 791, 971, 1030, 1092, 1094, 1154]\n", - "[145, 208, 209, 325, 386, 388, 389, 447, 566, 569, 625, 689, 714, 748, 807, 809, 868, 928, 929, 985, 1045, 1048, 1106]\n", - "[150, 153, 154, 210, 213, 214, 272, 273, 332, 333, 334, 390, 392, 394, 452, 454, 570, 572, 573, 574, 632, 692, 694, 750, 752, 754, 810, 813, 814, 871, 874, 930, 934, 990, 991, 992, 993, 994, 1050, 1051, 1052, 1053, 1112, 1113, 1114, 1170, 1171, 1174]\n", - "[444, 1163]\n", - "[508, 988, 1046]\n", - "[539]\n", - "[967, 1029, 1086]\n", - "[1011]\n" - ] - } - ], + "outputs": [], "source": [ "tol_x = 3 # Adjust as needed\n", "tol_y = 0.2\n", @@ -429,59 +315,27 @@ }, { "cell_type": "code", - "execution_count": 23, + "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "image/png": 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", - "text/plain": [ - "
" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "from matplotlib import cm\n", "\n", "n_clusters = len(clusters)\n", "colors = cm.tab20(np.linspace(0, 1, n_clusters))\n", "for idx, indices in enumerate(cluster_indices):\n", - " plt.scatter(unrlxd_X_reduced[indices, 0],unrlxd_X_reduced[indices, 1], color=colors[idx])" + " # plt.scatter(unrlxd_X_reduced[indices, 0],unrlxd_X_reduced[indices, 1], color=colors[idx])\n", + " plt.scatter(rlxd_X_reduced[indices, 0],rlxd_X_reduced[indices, 1], color=colors[idx])\n", + " # plot average point of each cluster\n", + " plt.scatter(clusters[idx][0], clusters[idx][1], color=colors[idx], marker='x', s=100, linewidths=2, label=f'Cluster {idx}')\n", + "plt.legend()" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "[1.0, 0.6, 0.6, 0.4]\n", - "[1.0, 0.4, 0.4, 0.6]\n", - "[1.0, 0.30000000000000004, 0.30000000000000004, 0.7]\n", - "[1.0, 0.0, 0.0, 1.0]\n", - "[1.0, 0.6, 0.6, 0.4]\n", - "[1.0, 0.4, 0.4, 0.6]\n", - "[1.0, 0.30000000000000004, 0.30000000000000004, 0.7]\n", - "[1.0, 0.0, 0.0, 1.0]\n" - ] - }, - { - "data": { - "image/png": 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", - "text/plain": [ - "
" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "## Plot the PCA\n", "fig, axes = plt.subplots(nrows=1, ncols=2, figsize=(8, 6))\n", @@ -497,11 +351,26 @@ " (0.4, 0.8, 0.4, 1.0),\n", " (1.0, 0.0, 0.0, 1.0),\n", " (1.0, 0.6, 0.6, 1.0),\n", + "\n", + " (1.0, 0.6, 0.6, 0.2),\n", + " (1.0, 0.6, 0.6, 0.2),\n", + " (1.0, 0.6, 0.6, 0.2),\n", + " (1.0, 0.6, 0.6, 0.2),\n", + " (1.0, 0.6, 0.6, 0.2),\n", + " (1.0, 0.6, 0.6, 0.2),\n", + " (1.0, 0.6, 0.6, 0.2),\n", + " (1.0, 0.6, 0.6, 0.2),\n", + " (1.0, 0.6, 0.6, 0.2),\n", + " (1.0, 0.6, 0.6, 0.2),\n", + " (1.0, 0.6, 0.6, 0.2),\n", + " (1.0, 0.6, 0.6, 0.2),\n", + " (1.0, 0.6, 0.6, 0.2),\n", " ]\n", "i = -1\n", "for idx, indices in reversed(list(enumerate(cluster_indices))):\n", - " if idx in [ 0, 2, 7, 12]: # [tol_x = 3, tol_y = 0.2]\n", + " if idx in [ 0, 2, 9, 11]: # [tol_x = 3, tol_y = 0.2]\n", " i += 1\n", + " print(idx, indices, i)\n", " #plt.scatter(unrlxd_X_reduced[indices, 0],unrlxd_X_reduced[indices, 1], color=colors[idx])\n", " axes[0].scatter(unrlxd_X_reduced[indices, 0], unrlxd_X_reduced[indices, 1], color=colorlist[i])\n", " axes[1].scatter(rlxd_X_reduced[indices, 0], rlxd_X_reduced[indices, 1], color=colorlist[i])\n", @@ -568,7 +437,7 @@ }, { "cell_type": "code", - "execution_count": 25, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -581,7 +450,7 @@ ], "metadata": { "kernelspec": { - "display_name": "Python 3", + "display_name": "raffle_env", "language": "python", "name": "python3" }, diff --git a/example/python_pkg/Al_learn/DRAFFLE/pca_placement_order_ratios.ipynb b/example/python_pkg/Al_learn/DRAFFLE/pca_placement_order_ratios.ipynb index ff58f01d..0f358373 100644 --- a/example/python_pkg/Al_learn/DRAFFLE/pca_placement_order_ratios.ipynb +++ b/example/python_pkg/Al_learn/DRAFFLE/pca_placement_order_ratios.ipynb @@ -46,9 +46,10 @@ "## Set the plotting parameters\n", "seed = 0\n", "identifier = \"\"\n", - "prefix = \"DRatios/DALL_TMP/\"\n", - "method = \"v1_r0_w0_g0_m0\"\n", - "no_colourbar = True" + "prefix = \"\"\n", + "output_directory_prefix = \"DOutput_placements/\"\n", + "method = \"method_v85.0_r15.0_w0.0_g0.0_m0.0\"\n", + "no_colourbar = False" ] }, { @@ -134,9 +135,9 @@ "outputs": [], "source": [ "## Load the unrelaxed structures\n", - "unrlxd_structures = read(prefix+\"DOutput_\"+method+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", - "for structure in unrlxd_structures:\n", - " structure.calc = calc\n", + "unrlxd_structures = read(prefix+output_directory_prefix+method+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", + "# for structure in unrlxd_structures:\n", + "# structure.calc = calc\n", " " ] }, @@ -147,9 +148,9 @@ "outputs": [], "source": [ "## Load the relaxed structures\n", - "rlxd_structures = read(prefix+\"DOutput_\"+method+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", - "for structure in rlxd_structures:\n", - " structure.calc = calc" + "rlxd_structures = read(prefix+output_directory_prefix+method+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", + "# for structure in rlxd_structures:\n", + "# structure.calc = calc" ] }, { @@ -158,25 +159,25 @@ "metadata": {}, "outputs": [], "source": [ - "## Read energies from energies_unrlxd_seed0.txt and add to the respective structures using a SinglePointCalculator\n", - "## The file has the form \"index energy\"\n", - "## This is done because there seem to be issues with storing the energy in the ASE trajectory file for some setups\n", - "filename = prefix+\"DOutput_\"+method+\"/energies_unrlxd_seed\"+str(seed)+\".txt\"\n", - "with open(filename) as f:\n", - " for line in f:\n", - " index, energy = line.split()\n", - " index = int(index)\n", - " energy = float(energy)\n", - " unrlxd_structures[index].calc = SinglePointCalculator(unrlxd_structures[index], energy=energy * len(unrlxd_structures[index]))\n", + "# ## Read energies from energies_unrlxd_seed0.txt and add to the respective structures using a SinglePointCalculator\n", + "# ## The file has the form \"index energy\"\n", + "# ## This is done because there seem to be issues with storing the energy in the ASE trajectory file for some setups\n", + "# filename = prefix+output_directory_prefix+method+\"/energies_unrlxd_seed\"+str(seed)+\".txt\"\n", + "# with open(filename) as f:\n", + "# for line in f:\n", + "# index, energy = line.split()\n", + "# index = int(index)\n", + "# energy = float(energy)\n", + "# unrlxd_structures[index].calc = SinglePointCalculator(unrlxd_structures[index], energy=energy * len(unrlxd_structures[index]))\n", "\n", "\n", - "filename = prefix+\"DOutput_\"+method+\"/energies_rlxd_seed\"+str(seed)+\".txt\"\n", - "with open(filename) as f:\n", - " for line in f:\n", - " index, energy = line.split()\n", - " index = int(index)\n", - " energy = float(energy)\n", - " rlxd_structures[index].calc = SinglePointCalculator(rlxd_structures[index], energy=energy * len(rlxd_structures[index]))" + "# filename = prefix+output_directory_prefix+method+\"/energies_rlxd_seed\"+str(seed)+\".txt\"\n", + "# with open(filename) as f:\n", + "# for line in f:\n", + "# index, energy = line.split()\n", + "# index = int(index)\n", + "# energy = float(energy)\n", + "# rlxd_structures[index].calc = SinglePointCalculator(rlxd_structures[index], energy=energy * len(rlxd_structures[index]))" ] }, { @@ -412,7 +413,7 @@ ], "metadata": { "kernelspec": { - "display_name": "raffle_env", + "display_name": "Python 3", "language": "python", "name": "python3" }, @@ -426,7 +427,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.12.8" + "version": "3.12.2" } }, "nbformat": 4, diff --git a/example/python_pkg/C-MgO_learn/learn.py b/example/python_pkg/C-MgO_learn/DRAFFLE/learn.py similarity index 89% rename from example/python_pkg/C-MgO_learn/learn.py rename to example/python_pkg/C-MgO_learn/DRAFFLE/learn.py index 37aa7cf3..dd3afa13 100644 --- a/example/python_pkg/C-MgO_learn/learn.py +++ b/example/python_pkg/C-MgO_learn/DRAFFLE/learn.py @@ -7,6 +7,9 @@ import numpy as np import os from joblib import Parallel, delayed +from pathlib import Path + +script_dir = Path(__file__).resolve().parent # Function to relax a structure @@ -61,16 +64,16 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct hosts = [] # get all hosts in ../../data/C-MgO_hosts/ directory - for filename in os.listdir("../../data/C-MgO_hosts/"): + for filename in os.listdir(script_dir / ".." / ".." / ".." / "data" / "C-MgO_hosts"): if filename.startswith("POSCAR"): - atoms = read(f"../../data/C-MgO_hosts/{filename}") + atoms = read(script_dir / ".." / ".." / ".." / "data" / "C-MgO_hosts" / filename) if not all(element == 'C' for element in set(atoms.get_chemical_symbols())): print(f"Skipping {filename} as it has non-carbon atoms") continue elif len(atoms) > 20: print(f"Skipping {filename} as it has more than 20 atoms (want to do smaller cells for now)") continue - hosts.append(read(f"../../data/C-MgO_hosts/{filename}")) + hosts.append(read(script_dir / ".." / ".." / ".." / "data" / "C-MgO_hosts" / filename)) hosts[-1].calc = calc # set up element reference energies @@ -141,25 +144,27 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct # read C-Mg-O database, obtained from Materials Project print("Reading database") - database = read("../database.xyz", index=":") - - # set up the initial database - initial_database = [] - for i, atoms in enumerate(database): - if atoms.calc is None: - database.remove(atoms) - continue - # check if any other species in the system other than C, Mg, O - if not all(element in ['C', 'Mg', 'O'] for element in set(atoms.get_chemical_symbols())): - print(f"Skipping structure {i} as it has non-C-Mg-O atoms") - continue - atoms.calc = calc - initial_database.append(atoms) - initial_database.append(C_reference) - initial_database.append(Mg_reference) - initial_database.append(O_reference) - initial_database.append(MgO_atom) - generator.distributions.create(initial_database, deallocate_systems=False) + # database = read("../database.xyz", index=":") + database = [ C_reference, Mg_reference, O_reference, MgO_atom ] + generator.distributions.create(database, deallocate_systems=False) + + # # set up the initial database + # initial_database = [] + # for i, atoms in enumerate(database): + # if atoms.calc is None: + # database.remove(atoms) + # continue + # # check if any other species in the system other than C, Mg, O + # if not all(element in ['C', 'Mg', 'O'] for element in set(atoms.get_chemical_symbols())): + # print(f"Skipping structure {i} as it has non-C-Mg-O atoms") + # continue + # atoms.calc = calc + # initial_database.append(atoms) + # initial_database.append(C_reference) + # initial_database.append(Mg_reference) + # initial_database.append(O_reference) + # initial_database.append(MgO_atom) + # generator.distributions.create(initial_database, deallocate_systems=False) # set parameters seed = 0 @@ -188,6 +193,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct mass_C = 12.011 mass_Mg = 24.305 mass_O = 15.999 + generator.init_seed(put=seed) # loop over all hosts for host in hosts: print("setting host") @@ -228,8 +234,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct generator.generate( num_structures = 5, stoichiometry = { 'Mg': num_atoms_Mg, 'O': num_atoms_O }, - seed = seed*1000+iter, - method_ratio = {"void": 1.0, "rand": 0.001, "walk": 1.0, "grow": 0.0, "min": 1.0}, + method_ratio = {"void": 0.1, "rand": 0.01, "walk": 0.25, "grow": 0.25, "min": 1.0}, verbose = 0, ) @@ -255,6 +260,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct generated_structures[num_structures_old + i], energy=generated_structures[num_structures_old + i].get_potential_energy(), forces=generated_structures[num_structures_old + i].get_forces() + ) # Start parallel execution print("Starting parallel execution") diff --git a/example/python_pkg/C-MgO_learn/pca.ipynb b/example/python_pkg/C-MgO_learn/DRAFFLE/pca.ipynb similarity index 100% rename from example/python_pkg/C-MgO_learn/pca.ipynb rename to example/python_pkg/C-MgO_learn/DRAFFLE/pca.ipynb diff --git a/example/python_pkg/C_learn/DRAFFLE/DOutput/energies_rlxd_seed0.txt b/example/python_pkg/C_learn/DRAFFLE/DOutput/energies_rlxd_seed0.txt index ba2b7a8d..d4d637bd 100644 --- a/example/python_pkg/C_learn/DRAFFLE/DOutput/energies_rlxd_seed0.txt +++ b/example/python_pkg/C_learn/DRAFFLE/DOutput/energies_rlxd_seed0.txt @@ -1,1000 +1,1000 @@ -0 -7.46671724319458 -1 -7.761768817901611 -2 -7.559265613555908 -3 -7.499917507171631 -4 -9.064054489135742 -5 -9.064081192016602 -6 -8.059991836547852 -7 -7.529697418212891 -8 -9.064064025878906 -9 -8.06004524230957 -10 -7.6497578620910645 -11 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b/example/python_pkg/C_learn/DRAFFLE/DOutput/unrlxd_structures_seed7.traj new file mode 100644 index 00000000..6c47446d Binary files /dev/null and b/example/python_pkg/C_learn/DRAFFLE/DOutput/unrlxd_structures_seed7.traj differ diff --git a/example/python_pkg/C_learn/DRAFFLE/DOutput/unrlxd_structures_seed8.traj b/example/python_pkg/C_learn/DRAFFLE/DOutput/unrlxd_structures_seed8.traj new file mode 100644 index 00000000..1361a2a9 Binary files /dev/null and b/example/python_pkg/C_learn/DRAFFLE/DOutput/unrlxd_structures_seed8.traj differ diff --git a/example/python_pkg/C_learn/DRAFFLE/DOutput/unrlxd_structures_seed9.traj b/example/python_pkg/C_learn/DRAFFLE/DOutput/unrlxd_structures_seed9.traj new file mode 100644 index 00000000..ebeb5e7c Binary files /dev/null and b/example/python_pkg/C_learn/DRAFFLE/DOutput/unrlxd_structures_seed9.traj differ diff --git a/example/python_pkg/C_learn/DRAFFLE/DOutput_VASP/rlxd_structures_seed0.xyz b/example/python_pkg/C_learn/DRAFFLE/DOutput_VASP/rlxd_structures_seed0.xyz new file mode 100644 index 00000000..eb129926 --- /dev/null +++ b/example/python_pkg/C_learn/DRAFFLE/DOutput_VASP/rlxd_structures_seed0.xyz @@ -0,0 +1,1000 @@ +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.68259719 pbc="T T T" +C -0.32153157 0.52093036 0.16738870 0.01703398 0.01613556 0.01145287 +C 2.35483474 1.19982822 2.15714557 -0.01994327 -0.00901185 0.00724482 +C -0.05816785 2.66460950 0.13367812 0.01174700 0.00440835 -0.02857766 +C 2.11060110 2.04648283 0.93713542 -0.02161762 -0.00600045 -0.01878368 +C 1.13486325 3.13209841 0.88249732 0.01382364 0.02133305 -0.00947857 +C 1.87276167 0.83764187 -0.00309665 0.01214987 -0.03135878 0.02378454 +C 0.06871985 1.53791416 2.72392618 -0.01128699 -0.01009307 -0.00157549 +C 0.13384626 0.59047932 1.56913878 -0.00190661 0.01458719 0.01593317 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.58516586 pbc="T T T" +C 0.30427595 0.21457229 0.36186714 0.00054636 0.01713754 -0.00081349 +C 2.36645762 1.68027660 3.29750438 -0.01410668 -0.03067948 -0.00488302 +C 1.73463505 0.95055472 0.82642745 -0.02165857 -0.03513676 -0.00666130 +C 0.93320213 1.94986199 1.41469527 0.03757107 -0.01468570 0.01120965 +C -0.40386603 0.67599914 2.70923637 -0.00259335 0.03961181 0.01660896 +C 1.20979883 2.24624518 2.67888947 -0.02659288 0.01355099 -0.02712426 +C 3.79343898 2.41136971 0.19349511 0.00257862 -0.00082315 0.02571554 +C 2.88841012 0.38013610 1.44503353 0.02425543 0.01102476 -0.01405209 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70606912 pbc="T T T" +C -0.79540247 -0.33697020 0.00625209 0.01525137 -0.02365805 0.02684994 +C 1.88104083 2.33719387 0.89920602 -0.00591648 0.01187010 -0.01999466 +C 0.98902995 1.44601967 3.57389135 -0.01113036 0.00275851 0.01067055 +C 0.09687163 0.55346935 0.89851574 0.01567771 0.02156581 -0.00230021 +C 3.66384290 2.33810387 2.68311366 0.01656923 -0.01088314 -0.04008504 +C 0.98921621 -0.33772226 1.78980033 -0.01567610 -0.00340273 0.02709414 +C 2.77361356 1.44560018 1.79031296 -0.03988992 0.01355085 0.01219564 +C 1.87988218 0.55469081 2.68211747 0.02511454 -0.01180133 -0.01443036 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70614232 pbc="T T T" +C -0.37298307 -0.70537137 -0.12474172 -0.00438779 0.01576035 -0.00131310 +C 1.41075412 2.86192477 1.65893058 0.00338097 0.00382379 -0.01799184 +C 0.51874317 0.18675247 0.76693060 -0.00001185 -0.01091017 0.00478677 +C 1.40982885 1.07805506 -0.12490706 0.02568643 0.01898855 0.00516013 +C 0.51869409 1.97062212 2.54990628 0.00704820 -0.01085042 0.02264846 +C 3.19429687 1.07878851 1.65892342 -0.01289280 -0.01791900 -0.00996341 +C 2.30277588 1.96964048 0.76679633 -0.02662871 0.01905415 0.00355843 +C 2.30207092 0.18709611 2.55070347 0.00780556 -0.01794724 -0.00688543 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.25833943 pbc="T T T" +C 0.23885350 0.45107500 -0.15110746 0.02360513 0.00113409 0.00663631 +C 2.45633430 0.82566509 0.00819194 0.00524649 -0.00885159 0.01880760 +C 1.38790138 0.44896424 2.60982493 -0.01126728 0.08527960 0.02984792 +C -0.32995263 -0.03788572 0.88604845 -0.05759203 -0.12961465 -0.10606907 +C 3.07470992 2.39086256 1.66384035 -0.10355013 0.05884725 0.03156389 +C 1.81739639 2.60648207 2.61284884 0.06349717 0.07539440 0.00951033 +C 1.97732078 2.01467524 0.56563765 -0.02250523 -0.03893077 0.01118506 +C 0.97789254 1.75145293 1.75059415 0.10256588 -0.04325834 -0.00148203 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70613932 pbc="T T T" +C 0.57242699 0.77130289 -0.10923716 -0.01315239 -0.02747046 0.00545904 +C 3.24689609 1.66151219 0.78259151 0.00584037 0.02862729 0.00468592 +C -0.31954890 3.44585735 2.56626740 -0.00406057 0.00624420 -0.00123500 +C 1.46354177 -0.12145272 0.78285517 0.00263697 0.01412821 -0.00732514 +C 2.35585961 2.55457573 3.45809852 -0.01279679 -0.01761976 -0.00296996 +C 2.35503418 0.77033013 1.67481606 0.01132749 0.00600343 -0.00970787 +C 1.46381647 1.66287101 2.56617236 -0.00162846 -0.00669212 -0.00114006 +C 0.57146513 2.55404850 1.67404457 0.01183338 -0.00322078 0.01223306 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-64.75129835 pbc="T T T" +C -0.27717303 0.52537563 -0.08064636 -0.02044844 0.00161359 -0.02634304 +C 1.04358316 0.18081332 2.53982353 -0.00851949 -0.00399249 -0.01631378 +C 1.38882408 1.12713526 1.21793391 -0.01808781 -0.00366751 0.00760907 +C 1.86338688 1.00083847 3.35866620 -0.01014612 -0.01369272 -0.00055490 +C 2.46549341 2.08012629 1.58485494 -0.01603248 0.00527395 0.02937304 +C 1.98827512 2.42742600 2.88357485 0.02636386 -0.01238988 0.00586204 +C 2.94155283 2.79304393 0.39369013 0.02941351 0.04014857 0.00293659 +C 0.08925789 1.60291971 0.87192396 0.01745698 -0.01329350 -0.00256903 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.62438339 pbc="T T T" +C -0.24406307 0.59349319 0.20219775 -0.03525261 -0.00796224 -0.03354634 +C 0.30877022 1.73269886 1.23443570 0.00627474 0.03196295 -0.00983564 +C -0.09893819 0.69555723 2.28431870 -0.00869373 -0.00645558 0.03158552 +C 2.21574337 -0.10418445 1.83731704 0.02282100 -0.01340960 -0.00349712 +C 1.89515806 0.39105259 0.43344269 -0.00514406 0.00941384 0.00793321 +C 1.43178405 1.72946749 0.26801779 0.02339946 -0.00859520 -0.01695776 +C -0.07892794 3.09596872 1.33157878 -0.01010508 0.00209247 0.01967748 +C 1.72931529 2.83184604 3.09613912 0.00670028 -0.00704664 0.00464065 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70617295 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 -0.00000000 +C 0.00000000 1.78349996 1.78349996 0.00000000 -0.00000000 0.00000000 +C 1.78349996 0.00000000 1.78349996 -0.00000000 0.00000000 -0.00000000 +C 2.67524993 0.89174998 2.67524993 0.00000000 -0.00000000 0.00000000 +C 0.89174998 2.67524993 2.67524993 -0.00000000 -0.00000000 0.00000000 +C 1.78349996 1.78349996 0.00000000 0.00000000 0.00000000 -0.00000000 +C 0.89174998 0.89174998 0.89174998 0.00000000 -0.00000000 0.00000000 +C 2.67524993 2.67524993 0.89174998 -0.00000000 0.00000000 -0.00000000 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.16569447 pbc="T T T" +C 0.30013350 -0.18031198 -0.09225391 -0.00791722 0.03101667 0.00772675 +C 1.75775293 1.74822623 2.73247190 -0.00915796 0.01095584 -0.02370293 +C 3.02001552 1.41981560 2.67767885 0.01754436 0.02397426 0.01816486 +C 1.25885822 1.57953144 0.44086837 -0.00943303 -0.01114149 0.01882297 +C 1.34384287 0.25207621 0.95911485 0.01399362 -0.01156889 -0.00495425 +C -0.05562679 2.08673503 0.30299176 -0.01264589 0.00293525 0.01100602 +C 2.78421437 -0.31841149 1.02217451 0.01262286 -0.00155170 -0.01009654 +C 0.17043934 0.27522689 2.05921144 -0.00500674 -0.04461994 -0.01696689 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70607362 pbc="T T T" +C 0.03700250 -0.07554526 -0.02708527 0.00636687 -0.01222630 -0.02748594 +C 1.82164232 1.70764753 -0.02930224 -0.02601829 -0.00160157 0.03185926 +C 1.81990607 -0.07592883 1.75548339 0.02038737 -0.00211691 -0.00402008 +C 0.92821602 2.59966569 2.64774136 0.02228466 -0.01177883 -0.01641571 +C 2.71194010 2.59934498 0.86406979 0.01340544 -0.00305757 -0.01440050 +C 0.92960189 0.81641864 0.86322664 -0.01472713 -0.00398005 0.00816384 +C 2.71304078 0.81480673 2.64641800 -0.01610783 0.03883836 0.01889044 +C 0.03744489 1.70774225 1.75520759 -0.00559111 -0.00407714 0.00340869 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70612398 pbc="T T T" +C 0.02156417 0.20501340 0.03497917 -0.01440041 0.00001201 0.00968423 +C 0.02161122 1.98857718 1.81848897 -0.02196031 0.00549911 0.02058667 +C 0.91269645 1.09733595 2.71068053 0.01982929 -0.02452240 -0.01029159 +C 1.80504374 0.20518292 1.81813516 -0.01735414 0.00074334 0.02883956 +C 2.69573767 2.88030690 2.71073378 0.03224423 0.00771556 -0.01350830 +C 2.69671397 1.09699049 0.92720211 -0.00102868 -0.00992633 -0.01663818 +C 1.80523376 1.98834079 0.03498335 -0.02545926 0.01276515 0.01826303 +C 0.91248869 2.88023216 0.92768107 0.02812927 0.00771356 -0.03693543 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.06428924 pbc="T T T" +C -0.31394436 0.22143643 -0.24662188 0.01354731 -0.03326313 0.02148842 +C 2.72722032 2.87624958 2.47725082 -0.00744131 0.01397207 -0.00865653 +C 1.44950745 1.47843856 3.96526760 -0.01205043 0.01202534 0.00763415 +C 1.44958540 2.61144839 2.83256427 0.00516713 -0.00194052 -0.00715040 +C 2.72823797 1.12763782 0.65942509 0.01572611 -0.02428258 0.02664801 +C 0.96533198 1.61383949 1.83568317 -0.00602304 0.01459472 -0.02532639 +C 0.96512235 0.48056741 2.96803868 0.00095220 0.02994203 0.00112144 +C 3.25515118 1.97125664 1.57099726 -0.00987797 -0.01104793 -0.01575871 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-64.75140514 pbc="T T T" +C -0.55748893 0.66069380 0.17779664 -0.00085537 -0.00485643 0.00527187 +C 1.34152970 -0.29269961 1.59977005 0.00722279 -0.01428971 0.00858514 +C 0.39588953 1.02746680 1.25513768 -0.00356301 0.00431717 -0.01598363 +C 2.29563593 1.85173261 -0.29900600 -0.00610694 -0.00043070 -0.01502224 +C 0.52224838 2.45387366 0.78034857 -0.00137036 0.01213451 0.00130484 +C 3.48660773 1.37448404 2.55377593 -0.00251119 0.00485310 0.01511393 +C 2.66278949 2.92858637 0.65420083 -0.00261056 0.00925484 -0.00840758 +C 0.99654602 2.32807061 2.92068694 0.00979464 -0.01098277 0.00913768 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70608494 pbc="T T T" +C -0.08607380 0.09509496 0.18852501 0.02317716 0.02156840 0.01366117 +C -0.08576956 1.87872226 1.97175445 0.00501560 0.01204183 0.03285382 +C 2.58988379 0.98720530 -0.70248919 -0.01920862 -0.00161980 -0.02162536 +C 0.80627855 0.98809632 1.08068065 -0.01115270 -0.04640285 -0.00486736 +C 0.80650950 2.77087513 2.86432688 -0.02133193 -0.00721089 -0.01719040 +C 1.69770428 0.09508853 1.97217328 0.01147126 0.02342220 0.00889403 +C 1.69704179 1.87880734 0.18885070 0.04262746 0.01100906 -0.00062006 +C 2.59017712 2.77098577 1.08079847 -0.03059823 -0.01280796 -0.01110584 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.76534633 pbc="T T T" +C 0.00635212 0.02126540 -0.29828525 -0.01284343 0.00593841 0.01327444 +C 1.51978282 1.49196513 2.45390997 -0.00838408 0.00239985 0.00518978 +C 3.58061784 2.20699893 2.89699686 0.02462190 0.00915921 0.01359495 +C 2.54293409 1.24117069 -0.10898368 -0.00129085 -0.00654841 -0.01991304 +C 0.58972854 0.56133800 1.97351568 -0.00254315 0.01424035 -0.00572937 +C 0.84055174 3.10505101 0.96959823 0.00439269 0.01540752 0.01725025 +C -0.12588185 2.06718376 1.53014554 -0.00823586 -0.00145568 -0.00462944 +C 2.05951194 2.07719735 1.15901874 0.00428278 -0.03914125 -0.01903757 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.75356503 pbc="T T T" +C -0.08172358 0.47565729 -0.01042116 -0.00807624 -0.01804175 0.01339861 +C 0.48640515 1.72496607 -0.55917778 0.03370640 0.01596793 -0.00089690 +C 2.51823196 2.46359762 2.66669239 -0.01485389 0.01381402 0.00088350 +C 0.73488538 -0.05825535 1.22375984 -0.01579007 -0.01449733 0.00194658 +C 1.70158914 1.92991590 0.33365820 -0.00332769 0.01456220 -0.00552729 +C 2.27006495 0.68060615 0.88272629 0.03027459 -0.01826782 -0.00213407 +C 3.08694027 0.14649797 2.11547349 -0.00933162 -0.00558873 0.00306593 +C 1.30347255 2.25861135 1.77526204 -0.01260148 0.01205148 -0.01073637 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70608338 pbc="T T T" +C 0.14776920 -0.13754020 -0.15133206 0.01903986 0.00869555 -0.01219860 +C 1.04025540 0.75459765 0.73892553 -0.00679047 -0.00230335 0.04388251 +C 2.82424698 2.53786991 4.30790906 -0.02783249 0.00595228 -0.00955589 +C 1.93215275 1.64747801 -0.15120959 -0.01151656 -0.04105933 -0.01567650 +C 0.14823807 1.64539278 1.63254393 0.00652412 0.01466679 -0.02589169 +C 1.03972435 2.53780119 2.52313291 0.00727411 0.00779091 0.02463365 +C -0.74383882 0.75418486 2.52370490 0.00106478 0.00916306 0.00948402 +C 1.93124648 3.42990276 1.63211616 0.01223666 -0.00290591 -0.01467750 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70611354 pbc="T T T" +C 0.00447786 0.08226588 -0.04901252 -0.00371454 0.02988933 0.01796555 +C 0.89657148 2.75851235 2.62598375 -0.01652430 -0.00185043 0.01325532 +C 2.67947715 2.75884755 0.84379038 -0.00132063 -0.01211279 -0.02012886 +C 1.78764669 1.86705689 -0.04857061 0.00483248 -0.00324849 0.00588363 +C 0.00389925 1.86639380 1.73506419 0.01013558 0.01316656 -0.00168724 +C 2.67964719 0.97492258 2.62772890 -0.00595571 0.00323075 -0.03470251 +C 0.89554483 0.97526771 0.84280032 0.00972518 -0.00655362 0.00631802 +C 1.78771149 0.08422650 1.73454847 0.00282195 -0.02252131 0.01309609 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70612392 pbc="T T T" +C 0.14888627 0.07295188 -0.10900639 0.00239511 -0.04647815 -0.01091843 +C 1.03973902 2.74655921 2.56609520 0.02550742 0.02523531 -0.00771419 +C 1.93252541 1.85564164 -0.10984478 -0.00990066 -0.01980876 0.00930788 +C 1.93241774 0.07132587 1.67427159 -0.00682950 0.00168903 -0.00146124 +C 2.82423074 0.96308940 2.56560179 -0.00810713 0.01752192 0.00395293 +C 2.82413500 2.74648241 0.78213027 -0.00296745 0.02998784 0.00020528 +C 3.71551749 1.85552130 1.67362049 0.01520465 -0.01776206 0.01611298 +C 1.04129117 0.96339643 0.78265462 -0.01530243 0.00961486 -0.00948520 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.61729411 pbc="T T T" +C -0.07156176 0.17645331 -0.50817509 0.01618944 -0.00459664 -0.00709552 +C 0.66673726 3.13657147 1.82491791 -0.02073097 0.00896674 0.02966771 +C 0.71207729 0.66809492 0.66706169 0.01821918 -0.00712074 -0.01831058 +C 1.67194358 2.29396032 2.23848473 -0.01803202 -0.02511526 -0.00086586 +C 2.65675025 2.61049097 3.77913468 -0.00512407 0.01300116 -0.02531094 +C 3.29540170 1.02611899 1.79752347 0.02387458 0.01815955 0.03846913 +C 1.64824508 1.70602036 -0.05187351 0.00167164 -0.00832206 0.00446638 +C 2.95505953 2.38145936 1.56236122 -0.01606779 0.00502724 -0.02102032 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-63.08676693 pbc="T T T" +C 0.16918364 -0.08707620 0.29547845 -0.01005986 -0.01829288 0.00170924 +C 2.65084973 0.44524582 2.96097945 0.00183832 0.00933039 0.00914702 +C 3.15703783 1.44038190 1.97081942 0.00181724 -0.00553214 -0.00111656 +C -0.09372028 3.58161096 1.69321068 0.02267897 0.00629497 0.00103427 +C 1.86985981 1.83249547 1.17796984 0.00363923 0.00345330 -0.00276479 +C 1.36380508 0.83803404 3.75381479 0.00723626 0.00818305 0.00907247 +C 0.78478929 2.36569102 2.07950931 0.01694596 0.01387247 -0.01196782 +C 1.04910178 2.26452858 -0.08985384 -0.04409613 -0.01730917 -0.00511383 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70609926 pbc="T T T" +C -0.08060903 -0.01143205 -0.01998157 0.00034773 0.00786132 0.00278852 +C 2.59562429 0.88070763 2.65494944 -0.03106026 -0.00442316 0.00668300 +C 0.81115459 2.66349223 2.65575011 -0.00365940 0.01360167 -0.01473822 +C 2.59370447 2.66474202 0.87170206 0.02085898 -0.01862079 0.00003902 +C 1.70233657 -0.01100389 1.76429621 0.01527186 -0.00353394 -0.01868948 +C -0.08090464 1.77304058 1.76261182 0.00851644 -0.01819831 0.02663897 +C 0.81111595 0.88050703 0.87199109 -0.00289684 0.00091842 -0.00785914 +C 1.70316413 1.77152380 -0.02010928 -0.00737852 0.02239478 0.00513733 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70610764 pbc="T T T" +C -0.06683235 -0.04122860 -0.05273946 0.02072378 -0.02469003 0.01856515 +C 0.82486683 0.84986531 0.83911501 0.00944114 0.01923861 0.01967218 +C -0.06634348 1.74247813 1.73182628 0.00807376 -0.01219329 -0.02454374 +C 2.60885285 0.85041141 2.62307222 0.00425667 0.00273353 -0.00364734 +C 2.60880471 2.63333739 0.83951924 0.00590742 0.02916770 0.00862290 +C 1.71733399 1.74189548 -0.05188827 -0.01202256 0.00399100 -0.00354380 +C 1.71728923 3.52659182 1.73133505 -0.00973647 -0.04611424 -0.01040755 +C 0.82622341 2.63338016 2.62314285 -0.02664373 0.02786672 -0.00471779 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.21917754 pbc="T T T" +C 0.02185928 0.12396241 -0.52169727 -0.00484934 0.00942196 0.00497389 +C 3.00982603 2.66441380 2.05950393 -0.01622099 0.01348615 0.01335842 +C 1.79846544 1.73328579 2.35209648 -0.02593164 -0.01363437 -0.00741905 +C 0.28130453 1.54934736 -0.93427897 -0.02510413 -0.01490974 0.00764250 +C 1.27480391 1.81567262 0.15233242 0.02010866 -0.02459539 0.03148317 +C 2.74920766 -0.06244261 0.68951625 0.04030056 0.01377579 0.01902718 +C 1.74846100 0.85730352 1.17117524 -0.00905063 0.00709279 -0.04539278 +C 1.28134148 3.23048247 3.94191223 0.02074751 0.00936280 -0.02367332 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70610311 pbc="T T T" +C -0.18749832 -0.07543202 -0.10537431 -0.01605641 0.02277374 0.00163649 +C 1.59542025 3.49248958 1.67800790 0.00363511 -0.00326479 -0.00777904 +C 1.59630038 1.70866343 -0.10519661 -0.02176947 0.01088166 -0.00320784 +C 0.70414785 2.60077703 2.56967956 -0.00064342 -0.01734114 0.00738012 +C 2.48693367 0.81675466 2.57003465 0.02158120 -0.00099543 -0.00218476 +C 3.37936058 1.70816076 1.67911480 -0.01101915 0.02327527 -0.03773427 +C 2.48744816 2.60070060 0.78658324 0.00682417 -0.01378685 0.00745542 +C 0.70341578 0.81758899 0.78555015 0.01744798 -0.02154247 0.03443387 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70611682 pbc="T T T" +C 0.03949259 -0.12387567 0.18142758 0.01504632 -0.01729390 0.02149815 +C 2.71575123 0.76727224 1.07482957 -0.01988943 0.00545450 -0.04042703 +C 2.71481209 2.55060143 2.85766639 0.00510465 0.01666345 -0.01724034 +C 1.82290544 3.44258154 1.96505602 0.02030511 -0.00311473 0.01718198 +C 0.93182255 0.76737829 2.85707148 -0.01247614 0.00276082 -0.00104628 +C 0.03999446 1.66015620 1.96536315 0.00164573 -0.03122853 0.00890548 +C 1.82342043 1.65853057 3.74894564 0.00662944 0.01200696 0.00736856 +C 0.93196237 2.55068444 1.07319899 -0.01636568 0.01475144 0.00375949 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70612194 pbc="T T T" +C 0.02156325 0.08610525 0.00619063 0.00763430 0.00249731 -0.00288651 +C 1.80509201 0.08607635 1.78975999 0.00813984 0.00316399 -0.00783012 +C 0.02181478 1.87079091 1.78976183 0.00072723 -0.04688946 -0.00769567 +C 0.91316738 0.97781201 0.89813125 0.00974254 0.00077850 -0.00681610 +C 2.69756050 0.97785166 2.68074668 -0.02080057 -0.00022495 0.02221461 +C 0.91387945 2.76098400 2.68167976 -0.00958300 0.02361465 -0.00308115 +C 2.69683701 2.76090556 0.89756568 -0.00115499 0.02585133 0.00855570 +C 1.80520463 1.86935791 0.00617078 0.00529466 -0.00879137 -0.00246076 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70611576 pbc="T T T" +C -0.17934677 0.08637706 -0.21707647 0.01700299 0.00327457 0.00827756 +C 1.60443190 1.86958680 -0.21710231 0.00492957 -0.00080005 0.00658237 +C 2.49639784 0.97769849 0.67533241 -0.01085888 0.01783062 -0.01781348 +C 2.49650826 2.76154019 2.45928664 -0.02192722 0.00799095 -0.04303826 +C 1.60394722 0.08667764 1.56638677 0.02244052 -0.01820892 0.01454440 +C 3.38793899 1.87063606 1.56619868 -0.00321369 -0.02474142 0.01514522 +C 0.71310257 2.76127258 0.67454857 -0.01280093 0.01825289 0.00346653 +C 0.71241764 0.97830565 2.45784690 0.00442764 -0.00359865 0.01283565 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70611584 pbc="T T T" +C 0.05422672 -0.03019648 0.00311550 0.02160302 0.00910790 -0.00526548 +C 2.73040553 0.86236264 2.67874200 -0.02901920 -0.02063114 -0.01573559 +C 1.83893491 3.53670386 1.78687023 -0.03252116 0.01117490 -0.00194398 +C 3.62098184 1.75304287 1.78545383 0.02810418 0.01673515 0.03622711 +C 1.83743360 1.75340632 0.00275952 0.00882427 0.00704171 0.00461763 +C 0.94558727 2.64549764 2.67780262 0.02281989 -0.01683617 0.00856580 +C 0.94669426 0.86124590 0.89527971 -0.00661088 0.00890264 -0.02256918 +C 2.72979777 2.64543901 0.89456783 -0.01320012 -0.01549499 -0.00389630 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70612305 pbc="T T T" +C 0.14173607 -0.08417239 -0.19679013 0.03699444 -0.00621143 -0.02222227 +C 2.81839456 0.80732568 2.47715625 -0.01739567 -0.00195842 0.01482754 +C 3.71018844 1.69934034 1.58609520 -0.00281773 -0.00949381 -0.00111036 +C 1.92637494 3.48222961 1.58583354 -0.01086521 0.00942419 0.00726006 +C 1.03470209 0.80735488 0.69408724 -0.00202070 -0.00234213 0.00688974 +C 1.92648986 1.69882931 -0.19798027 -0.01453075 0.00539774 0.00930032 +C -0.74903050 2.59010116 0.69428438 -0.00596618 0.01994103 0.00197768 +C 1.03406503 2.59142802 2.47838832 0.01660180 -0.01475717 -0.01692270 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70610819 pbc="T T T" +C 0.02329964 -0.03291686 -0.02084877 0.02476528 -0.00636521 0.01246800 +C 2.69989882 2.64171137 0.87136201 -0.02549231 0.00816090 -0.00796983 +C 3.59101950 1.75025696 1.76375335 0.00770469 0.01020550 -0.01974708 +C 0.91518722 0.85899925 0.87145842 0.01446969 -0.02449377 -0.00967980 +C 1.80726413 -0.03381611 1.76217013 0.00126862 0.01863512 0.02447353 +C 1.80772258 1.74964489 -0.02033183 -0.01104644 0.02512277 -0.00111199 +C 0.91613155 2.64238551 2.65548392 -0.01126929 -0.01016988 -0.01926225 +C 2.69887878 0.85878351 2.65403442 -0.00040022 -0.02109544 0.02082941 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.95354291 pbc="T T T" +C 0.15264258 0.16324974 -0.16613695 -0.00729922 -0.00479555 0.00332336 +C -0.32356221 1.20666070 0.71236086 -0.00466959 0.02221675 -0.02683804 +C 1.76718360 2.19397631 -0.25329698 0.00805076 -0.00895635 0.01728676 +C 1.29124643 3.23382807 0.63203050 0.01732512 0.01920522 -0.02602822 +C 0.78628679 2.31819247 2.27730024 -0.00657883 -0.01962549 0.03430327 +C 1.83761777 0.96130055 0.81876004 -0.02423029 0.01118383 0.00628633 +C 0.65908783 1.08729521 1.74647158 0.00342317 -0.01592958 -0.03371042 +C 3.17296208 2.43869314 3.20574550 0.01397889 -0.00329883 0.02537695 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.86043019 pbc="T T T" +C 0.19634779 0.26914921 -0.34728917 -0.00168187 0.01669743 0.00997699 +C 1.38826319 2.25208334 2.04094461 0.02648297 -0.00819511 0.01033517 +C 1.80995286 1.69712404 0.70008146 -0.00019050 -0.02281789 0.02554984 +C 2.85516429 2.00992755 1.60166565 -0.01098340 0.02375064 0.01089435 +C 1.06332401 0.53110673 0.76225140 -0.00269842 -0.00933671 -0.02721491 +C 0.05294617 1.65198146 2.75433638 0.00858841 0.01764718 0.01747670 +C 2.99761894 2.53860645 0.22428729 -0.00369302 -0.00846951 -0.00213702 +C 0.96227078 -0.05107064 2.02209192 -0.01582418 -0.00927603 -0.04488113 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.62428896 pbc="T T T" +C 0.42852396 0.80940987 -0.12483537 0.01303673 0.01082579 0.01455132 +C 2.63207158 0.71140191 0.26178049 0.01630204 0.02727727 0.01838660 +C 2.26959315 0.20754073 1.53570054 -0.01709540 0.01086847 -0.00259123 +C 1.46596787 3.32660267 3.85233633 0.00268770 -0.00517144 -0.01387148 +C 1.56871046 1.84252450 0.43020844 0.00887448 0.00649207 0.00033014 +C 2.90132049 2.51625587 2.02181072 -0.01863904 -0.01615132 -0.00484546 +C 1.77472550 1.61200383 1.85749461 -0.00814752 -0.04068051 -0.00150498 +C 0.43594700 1.77683813 2.32035067 0.00298099 0.00653967 -0.01045491 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.58530907 pbc="T T T" +C 0.21240542 0.29448080 -0.20650863 -0.03803591 -0.00449684 0.00916516 +C 2.51452031 0.56719960 3.06566164 -0.02396972 -0.00615273 -0.00951545 +C 2.48136172 2.52260259 1.06681067 0.03217938 0.00407723 -0.00194483 +C 1.89450549 1.72355975 0.06527130 0.00699526 -0.00495559 -0.00976897 +C 1.43067999 3.15203409 2.89934349 0.02588844 0.00510202 -0.02265639 +C 0.79888948 1.09296911 0.79592328 -0.01007042 -0.00161313 0.00753543 +C 1.26231555 3.23117759 1.52821463 -0.01267484 0.00837365 0.03432633 +C 0.17869015 2.24874483 1.36374923 0.01968782 -0.00033462 -0.00714129 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.86060053 pbc="T T T" +C -0.25474159 0.40717414 0.36892073 -0.01432430 0.00597648 0.01597720 +C 0.58752825 1.59342843 3.46137511 -0.00225545 0.00099006 -0.01636520 +C 1.56475860 -0.44326898 1.68802487 -0.01369540 -0.01338639 -0.03514023 +C 0.30122721 -0.01491078 1.70959139 0.01022677 0.01840024 0.01096800 +C 2.14605219 3.22923070 0.42818877 -0.01605047 -0.01088928 0.01312111 +C 0.06160157 1.44968615 1.27325578 0.00916468 0.00960612 0.00150812 +C 3.26871054 2.21719576 2.42388717 0.01782452 0.00718945 0.00879534 +C 1.88588567 2.36090467 -0.68017708 0.00910964 -0.01788667 0.00113567 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.7061491 pbc="T T T" +C 0.13735884 0.00974096 0.03040381 0.02206007 0.00176100 0.00310342 +C 1.92178262 0.00964039 1.81369581 0.00215241 0.00436096 0.00528815 +C 1.02964847 2.68524937 0.92207593 0.01090977 -0.00222733 -0.00076390 +C 1.02981569 0.90100947 2.70567859 0.00639211 0.00573573 0.00134479 +C 2.81369408 2.68448154 2.70557502 -0.02431353 0.01849227 0.00398257 +C 2.81389238 0.90237674 0.92245046 -0.02939893 -0.03105443 -0.01111254 +C 0.13864223 1.79329459 1.81419023 -0.01205082 -0.00072781 -0.00816802 +C 1.92095790 1.79313816 0.03028706 0.02424892 0.00365962 0.00632554 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70606616 pbc="T T T" +C -0.25370906 0.14772337 -0.13849461 0.04148989 -0.01290558 0.01911100 +C 2.42300687 2.82146657 2.53728947 -0.01021975 0.02179896 0.00558451 +C 1.53163960 0.14649259 1.64585002 -0.02200718 0.01823474 -0.01273466 +C 0.63854034 2.82366134 0.75334516 0.02166970 -0.03940404 0.01417514 +C 3.31519651 1.93032364 1.64579121 -0.00745672 0.01411332 -0.01048415 +C 0.63993403 1.03844740 2.53718338 -0.01604159 0.01340623 0.01096900 +C 1.53073005 1.93077829 3.42960342 0.00023473 -0.00140473 -0.00870226 +C 2.42284021 1.03940813 0.75444904 -0.00766908 -0.01383890 -0.01791859 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70611073 pbc="T T T" +C -0.03912903 -0.02522732 0.15926558 0.01154717 -0.01802406 0.02733157 +C 0.85304426 2.64941953 2.83570095 -0.00137169 0.01081898 -0.02526953 +C 1.74532975 1.75801367 0.15927554 -0.00201645 0.00451892 0.02750082 +C -0.03803675 1.75752764 1.94314064 -0.01777252 0.01663761 -0.00210624 +C 2.63690794 2.64975973 1.05237187 -0.01260688 0.00242414 -0.02815538 +C 2.63669926 0.86623230 2.83469374 -0.00663743 -0.00303648 -0.00035361 +C 0.85344450 0.86626336 1.05083651 -0.01040264 -0.00381820 0.01429034 +C 1.74381506 -0.02545966 1.94350532 0.03926043 -0.00952091 -0.01323796 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.57319981 pbc="T T T" +C -0.19838246 0.34025741 -0.21282101 -0.00156504 0.00743633 0.00505792 +C 1.60792452 1.90088643 3.28813053 0.03619053 -0.00209349 0.00179731 +C -0.02241133 1.36594306 0.73110648 -0.02812261 -0.02224546 -0.00858418 +C 1.31594460 1.25680162 1.07264501 0.00101241 0.00882373 -0.01619433 +C 2.12023183 0.55830902 2.78845249 -0.01497771 -0.00885260 0.01227432 +C 2.36875961 2.26098588 0.94482996 0.00470030 0.00775820 -0.00034438 +C 1.73513196 -0.06371945 1.56269409 0.00449585 0.01781186 0.00331027 +C 0.93104420 3.14400249 2.78974519 -0.00173374 -0.00863856 0.00268308 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70602505 pbc="T T T" +C 0.97773072 0.08123748 0.52808701 0.00623876 0.00442994 -0.00479949 +C 1.86867504 0.97356112 1.41996326 0.03202639 -0.01495510 -0.00471532 +C 2.76139902 1.86405991 0.52802335 0.00295531 0.02171426 -0.00275416 +C 1.87086101 2.75772051 -0.36336447 -0.02614255 -0.03273648 -0.00848575 +C 0.97859380 1.86546472 2.31307049 -0.01703968 -0.01599462 -0.04374445 +C 0.08664602 2.75551639 1.41943216 -0.00605034 0.02608776 0.01004927 +C 0.08581488 0.97267567 3.20272588 0.01669361 0.00832452 0.01599112 +C 2.76184495 0.08125797 2.31000451 -0.00868149 0.00312972 0.03845878 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.7060964 pbc="T T T" +C -0.12717868 0.12460206 -0.00562954 -0.01366281 0.03094361 -0.01665176 +C 0.76396892 1.01743739 0.88516863 0.01907637 -0.02117142 0.02864821 +C 0.76485705 2.80154193 2.66952193 -0.00412857 -0.04169905 -0.00797626 +C 1.65641058 0.12491111 1.77675137 -0.00441632 0.02138518 0.02322670 +C -0.12653029 1.90835793 1.77845610 -0.02540688 0.01664547 -0.02215774 +C 1.65638927 1.90849379 -0.00564681 -0.00368702 0.01414136 -0.01501289 +C 2.54823291 2.80016041 0.88593266 0.00296681 -0.00240891 0.00553607 +C 2.54731841 1.01718625 2.66917523 0.02925842 -0.01783623 0.00438768 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.8721635 pbc="T T T" +C 0.71012109 -0.33643001 -0.08761748 0.01130279 0.02469558 0.02654930 +C 3.11373126 2.74586052 0.68548763 0.00681151 0.00745029 0.00083431 +C 1.17816568 0.94817701 0.11973728 0.01279563 0.01398073 0.00934484 +C 2.71105591 2.58203296 2.74809443 0.00030896 -0.04016125 -0.01302788 +C 1.12250103 1.16590062 1.56338401 -0.01844744 -0.00504073 0.00800762 +C 1.38169720 2.06755893 2.80055924 -0.00641037 0.01371446 0.00151823 +C 2.47374112 0.20043276 1.71472723 0.01077470 -0.01952739 -0.01547512 +C 3.24312178 1.50143925 1.70605312 -0.01713577 0.00488832 -0.01775130 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70608853 pbc="T T T" +C -0.78389367 0.16636429 -0.16496222 -0.00777689 0.03909292 0.01868552 +C 0.10709506 1.05915429 2.51109661 0.02699951 -0.01228587 -0.02365704 +C 1.89101533 1.05914025 0.72782834 0.00685765 -0.01660446 -0.03855053 +C 0.99997662 1.95019316 3.40209454 -0.02445020 0.02063799 0.01130631 +C 2.78293723 1.95031265 1.61815105 0.00081029 0.01845083 0.03828712 +C 3.67454630 2.84287954 0.72745135 0.01299905 -0.03351777 -0.02392945 +C 1.89117634 2.84315168 2.51083390 -0.00165626 -0.04196740 -0.01657295 +C 0.99955922 3.73372640 1.61830680 -0.01378316 0.02619377 0.03443102 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.92548994 pbc="T T T" +C -0.02766686 0.11874780 -0.53997151 0.02861970 0.01685112 0.00879190 +C 2.85977410 2.10958606 1.49518782 0.01294900 -0.04679800 -0.00100592 +C 1.82246563 1.90678427 0.40282079 -0.02520337 -0.02019293 0.02383176 +C 0.88437870 0.56055148 0.69098679 0.00499260 -0.00426424 0.00051295 +C 0.41554043 1.94570050 0.47838047 -0.00469636 0.01340562 0.01629304 +C 2.28512949 3.02417264 2.60316578 -0.00053565 0.02544698 -0.02023385 +C 0.06238570 1.45036331 2.61316964 0.00177187 0.01402214 -0.02700371 +C 1.10126490 3.82582202 2.09341321 -0.01789779 0.00152933 -0.00118617 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70612218 pbc="T T T" +C -0.21955833 0.02801044 0.00640768 -0.00926204 0.02516516 -0.00306190 +C 4.23954253 2.70405494 2.68168222 -0.00525343 -0.00967685 0.00873649 +C 2.45541828 2.70424984 0.89842398 0.00903555 -0.01463301 0.00110477 +C 1.56361649 0.02888360 1.78978090 -0.00238541 0.00237756 -0.00104533 +C 2.45533394 0.92037246 2.68137323 0.01144570 -0.00457838 0.01687930 +C 1.56448671 1.81173208 0.00702702 -0.02513236 0.01817386 -0.02012826 +C -0.21942905 1.81224883 1.79069410 -0.01242908 0.00368090 -0.02472062 +C 0.67107832 0.92094746 0.89766578 0.03398107 -0.02050924 0.02223554 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.16558517 pbc="T T T" +C -0.24124065 -0.17712709 0.37374919 0.03045345 -0.00403843 -0.01605890 +C 2.05039274 0.32111917 3.76930493 0.01935277 0.00003477 -0.00360113 +C 1.38161282 2.30081338 1.67641742 -0.01172420 0.02039715 0.00108291 +C 3.84858305 -0.09056489 1.70000428 -0.01890830 -0.01903980 -0.01451020 +C 2.79845432 2.42982553 2.13011080 -0.02204186 0.01390304 0.00500540 +C 0.34392439 1.34932773 2.26899645 -0.03071433 -0.00473064 0.02038902 +C 1.99629247 1.58445332 0.52773424 0.02429354 0.00191648 0.01700236 +C 3.19071914 2.07541547 -0.13495901 0.00928894 -0.00844259 -0.00930946 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70597844 pbc="T T T" +C 0.04007177 0.04895800 0.03778332 -0.01434662 0.02284699 0.01810335 +C 2.71411652 0.94066745 2.71422643 0.01696130 0.02421701 -0.01360215 +C 2.71548751 2.72556013 0.93114542 -0.01891709 -0.01184658 -0.02554710 +C 0.93235638 2.72459598 2.71314148 -0.02853366 0.01287279 0.01595694 +C 1.82209789 3.61776184 1.82084751 0.02602500 -0.02475923 0.02992365 +C 1.82394888 1.83384474 0.03918123 -0.02399713 -0.01247673 -0.02050294 +C 3.60597166 1.83283449 1.82310392 0.01647625 0.01301843 -0.03146350 +C 0.93025252 0.94250025 0.92923314 0.02633196 -0.02387269 0.02713175 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70603517 pbc="T T T" +C 0.01820052 0.01271405 0.00704348 0.00212946 0.01131438 -0.00862116 +C 0.90965903 2.68779830 2.68110190 -0.00733420 0.02278030 0.02797223 +C 0.91035327 0.90517089 0.89751313 -0.02547959 0.00043325 0.03863956 +C 2.69356880 2.68886100 0.89906590 -0.01597199 -0.00614950 -0.00171679 +C 1.80083899 3.58099420 1.79080294 0.02438922 -0.02348169 -0.01972941 +C 2.69334412 0.90440570 2.68294150 -0.01053350 0.02132071 -0.02039141 +C 1.80157838 1.79810170 0.00695717 0.00502947 -0.04422424 -0.00635584 +C 3.58420986 1.79582624 1.79042752 0.02777113 0.01800680 -0.00979717 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.86534658 pbc="T T T" +C 0.06379910 -0.14706713 -0.41871722 -0.02232575 -0.02131730 0.00618693 +C 3.69994862 1.83950755 1.09260019 0.02546855 0.00877726 -0.01943313 +C 0.02118713 1.95719704 3.19155105 0.01500934 0.01807125 -0.02110861 +C 2.65864054 3.26497683 0.71311646 -0.03430740 0.02444891 0.01458826 +C 2.17620440 1.21011209 2.64022882 -0.00122958 -0.00892718 -0.00963728 +C 1.15402419 2.11277124 2.21981571 0.00468157 -0.01684628 -0.03611037 +C 3.07867254 0.60106835 1.73498430 0.02615275 -0.00994496 0.02513421 +C 1.53176166 3.53661847 3.25810308 -0.01344948 0.00573831 0.04037999 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.87997893 pbc="T T T" +C 0.23691233 -0.01504508 -0.05113406 -0.06737879 0.11339165 0.02880678 +C 2.03185165 2.70657713 0.81629266 -0.17629517 -0.09136829 0.21693039 +C 3.05855135 1.68312774 1.02650960 0.03631967 -0.08481442 0.09011100 +C 2.66989663 0.39528138 0.47280612 0.05031873 0.03564842 -0.27354478 +C 0.51823829 2.21291755 0.09493141 0.04702245 -0.00966396 -0.11215034 +C 1.29576254 2.91961634 1.90756103 0.08517589 -0.00899259 -0.08778232 +C 1.07537655 0.49599216 2.55547900 0.05268040 0.09955641 0.15208545 +C 0.54396715 1.78191705 2.28274124 -0.02784319 -0.05375722 -0.01445618 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70619796 pbc="T T T" +C -0.04186938 0.00658489 0.04528705 -0.01157745 -0.00082785 0.00413485 +C 3.52472061 1.78960306 1.82891746 -0.00184797 0.01078247 0.00128697 +C 0.84924767 2.68164732 2.72032134 0.01236750 0.00431730 0.00861936 +C 2.63329356 2.68191734 0.93721746 -0.00281765 -0.00309800 -0.00095550 +C 1.74151201 0.00651574 1.82889195 -0.00908282 0.00036100 0.00170164 +C 2.63260076 0.89824719 2.72108185 0.01616312 0.00204435 -0.01211446 +C 1.74134115 1.79053066 0.04555769 -0.00450549 -0.01350678 -0.00332083 +C 0.84964287 0.89830677 0.93713403 0.00130075 -0.00007249 0.00064798 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70610252 pbc="T T T" +C 0.05982999 0.05049246 0.02352121 -0.00357296 0.01472432 -0.00292588 +C 0.05977155 1.83453921 1.80590925 -0.00225989 0.00099980 0.03209453 +C 2.73544687 0.94329843 2.69922365 -0.00130262 -0.00596922 -0.01147080 +C 0.95147618 2.72617112 2.69814729 -0.00651818 -0.00243613 0.01738764 +C 0.95185818 0.94195506 0.91521061 -0.01657779 0.02963392 -0.00230201 +C 1.84292800 1.83459982 0.02355629 0.00617331 -0.00050974 -0.00394020 +C 2.73393211 2.72678673 0.91540341 0.03878351 -0.01842085 -0.00722526 +C 1.84371717 0.05170836 1.80789363 -0.01472539 -0.01802209 -0.02161801 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70613685 pbc="T T T" +C -0.23577411 -0.29667694 -1.10983507 0.00910906 -0.01188126 0.00398102 +C 2.44041797 2.37771620 1.56591990 -0.02506712 0.01344636 -0.02220420 +C 2.43922638 4.16180800 3.34907800 0.00506319 -0.00587234 -0.01501366 +C 1.54748426 1.48689785 2.45671194 0.01011918 -0.01555401 0.02108139 +C 0.65643642 0.59453921 1.56533504 -0.00477503 -0.00328941 -0.00260064 +C 3.33130439 1.48568246 0.67335078 0.00747096 0.02287033 0.01403479 +C 0.65581793 2.37846962 3.34929625 0.00938187 -0.01239718 -0.01721336 +C 1.54832109 3.26935872 0.67341692 -0.01130211 0.01267752 0.01793466 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70607855 pbc="T T T" +C 0.16790065 0.02209049 -0.37892179 -0.01725458 -0.01370195 0.04079609 +C 2.84256372 2.69644989 2.29724834 0.02076209 0.01145966 0.00861260 +C 1.05992897 0.91392431 2.29758488 -0.00988066 -0.00704237 0.00145252 +C 0.16806555 1.80500625 1.40593615 -0.02252794 -0.00233218 -0.01812526 +C 1.95089321 0.02135021 1.40622704 -0.00009680 0.00360454 -0.02182235 +C 2.84233729 0.91232636 0.51428551 0.03154026 0.03659305 -0.00708676 +C 1.05852908 2.69729059 0.51369074 0.02672111 -0.01287674 0.00784689 +C 1.95190683 1.80556166 3.18999493 -0.02926348 -0.01570399 -0.01167372 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70613587 pbc="T T T" +C -0.00685087 -0.15264470 -0.05892309 0.01466523 -0.01531225 0.01337083 +C 1.77627540 1.63098651 3.50830463 0.03751523 -0.02214604 0.00682375 +C 3.56002711 1.63089988 1.72488568 0.01763876 -0.01953434 -0.00404283 +C 0.88576772 2.52197893 0.83318438 -0.03824896 0.02062428 -0.00132441 +C 1.77618734 -0.15261712 1.72497029 0.04011713 -0.01707234 -0.00583333 +C 0.88585124 0.73867176 2.61669614 -0.04018256 0.01216322 -0.00322826 +C 2.66892389 0.73840944 0.83314394 -0.01490336 0.01918515 -0.00069641 +C 2.66895398 2.52192500 2.61673144 -0.01660146 0.02209231 -0.00506933 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70605585 pbc="T T T" +C 0.10273114 -0.11023878 0.10791566 0.02110864 -0.00380276 0.01944624 +C 2.77923377 0.78152466 1.00126806 -0.01158159 -0.00247455 -0.03584944 +C 1.88722038 3.45602161 1.89101575 -0.00829693 0.01634062 0.04245883 +C 0.99451332 2.56498784 0.99999290 0.02429215 -0.00221610 -0.00100523 +C 0.99587161 0.78054394 2.78419737 -0.01107519 0.02388392 -0.01674065 +C 1.88707466 1.67332130 0.10900300 -0.00415921 -0.02455382 -0.00990313 +C 0.10438676 1.67349999 1.89224094 -0.02232484 -0.02869995 0.00907518 +C 2.77835276 2.56411635 2.78386515 0.01203696 0.02152265 -0.00748181 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.02169816 pbc="T T T" +C -0.49004798 -0.48302862 0.04085205 -0.03272709 0.00913117 -0.01682662 +C 0.29099183 2.37536405 1.83010459 -0.00045744 0.00892316 -0.00777258 +C 1.32089800 1.74853041 0.97686596 0.00075577 -0.00056303 0.00954994 +C 3.05417475 0.67111836 2.80952860 0.02942050 -0.00623942 0.00516539 +C 2.43937650 2.80975283 1.20535280 -0.01249366 -0.00232405 0.00785399 +C 0.17082784 1.89621634 3.20676081 0.00772254 -0.01558737 -0.00384447 +C 1.91066474 0.52238737 1.81212467 -0.00009861 -0.00050213 0.00524195 +C 0.70030169 3.61603887 2.35834537 0.00787799 0.00716167 0.00063240 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.7060611 pbc="T T T" +C -0.04960561 -0.03562058 0.03199619 -0.01350127 -0.00203177 0.00257591 +C -0.05075949 1.74686679 1.81663543 0.01723275 0.02828729 -0.03115442 +C 1.73344658 -0.03557135 1.81453549 -0.00512313 -0.00338811 0.02505506 +C 1.73338085 1.74875960 0.03199882 -0.00326078 -0.02237189 0.00247260 +C 0.84163938 0.85685597 0.92354714 -0.00469588 -0.01746900 0.00812251 +C 2.62594223 2.63942982 0.92390542 -0.01732063 0.00284460 -0.00147773 +C 0.84176708 2.63992832 2.70653366 -0.00815135 -0.01060002 0.01829146 +C 2.62398262 0.85526678 2.70811379 0.03482030 0.02472890 -0.02388540 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-64.75130457 pbc="T T T" +C -0.14925882 0.08993756 0.07258322 0.01372206 -0.03819457 -0.02410699 +C 0.32757846 0.80272420 2.44765498 0.02399240 -0.00561880 -0.01421393 +C 0.93053944 1.88272780 0.67302222 0.00858251 -0.01007565 0.02872243 +C 3.07130133 2.35725272 0.54673204 -0.00368109 -0.00164399 0.02116870 +C 0.80528090 0.45596762 1.14890478 -0.03741454 0.00035551 -0.00669197 +C 1.75102238 2.70101758 1.49301996 -0.01698596 0.03127165 0.01166610 +C 2.70376477 1.27959255 -0.40542119 0.00287859 0.02149271 -0.01993344 +C 1.40488567 1.75577633 2.81407256 0.00890603 0.00241313 0.00338910 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70605904 pbc="T T T" +C -0.02987121 -0.02298631 0.04331362 -0.03750299 -0.02160067 -0.02379024 +C 2.64478358 2.65180612 2.71781059 -0.00285473 0.01370835 0.00698314 +C 0.86011018 0.86841871 2.71721160 0.02776578 0.00364623 0.02383714 +C 1.75264028 -0.02341220 1.82687704 -0.01079314 -0.01015864 -0.03052858 +C 1.75311423 1.76066027 0.04204913 -0.02448586 -0.03169546 0.00993037 +C 2.64320801 0.86755790 0.93388778 0.03890737 0.02591089 0.01383351 +C -0.03139056 1.76026007 1.82575425 0.00337519 -0.02026013 -0.00037457 +C 0.86092435 2.65078451 0.93439991 0.00558838 0.04044944 0.00010922 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70617295 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 0.89174998 0.89174998 0.89174998 -0.00000000 -0.00000000 0.00000000 +C 1.78349996 1.78349996 0.00000000 0.00000000 -0.00000000 -0.00000000 +C 0.00000000 1.78349996 1.78349996 0.00000000 0.00000000 -0.00000000 +C 0.89174998 2.67524993 2.67524993 -0.00000000 0.00000000 0.00000000 +C 1.78349996 0.00000000 1.78349996 -0.00000000 0.00000000 -0.00000000 +C 2.67524993 0.89174998 2.67524993 -0.00000000 -0.00000000 -0.00000000 +C 2.67524993 2.67524993 0.89174998 -0.00000000 -0.00000000 0.00000000 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.18731485 pbc="T T T" +C 0.09453928 -0.28468100 -0.43081834 0.01668931 0.01094738 -0.03713557 +C 2.14357840 0.30498370 1.43042466 -0.03867693 -0.07103152 0.01032619 +C 1.85411070 2.73834187 1.96529916 -0.00743771 0.10044184 0.01775441 +C -0.40441038 0.94682499 2.25257848 -0.05381149 0.03471154 -0.01376233 +C 2.32678222 2.78693534 3.35355405 0.04125686 0.00215937 -0.00571002 +C 0.61791603 2.04554521 2.33289399 0.01920614 -0.04192835 0.00447112 +C 1.38035979 0.28966256 0.24580056 0.00026961 -0.02044595 -0.01746087 +C 1.79414065 1.46770662 -0.41248057 0.02250421 -0.01485430 0.04151706 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70604475 pbc="T T T" +C 0.10281304 -0.12353920 -0.03806507 0.01339359 0.02354217 -0.00219791 +C 1.88810952 1.66047312 -0.03831187 -0.03102290 0.00962412 0.00410542 +C 0.99447789 0.76950953 0.85238224 0.01896757 -0.01029103 0.03238960 +C 3.67109569 1.66118482 1.74550218 -0.02099486 -0.00927186 -0.00459584 +C 2.77924310 0.76857756 2.63641486 -0.01649009 0.01472846 0.01711236 +C 2.77806636 2.55277278 0.85477581 0.01501944 -0.00670670 -0.03154407 +C 1.88559885 3.44519596 1.74515226 0.03620230 -0.02315280 0.00458039 +C 0.99574982 2.55246402 2.63779929 -0.01507506 0.00152764 -0.01984995 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.28934332 pbc="T T T" +C 0.50833120 -0.31867688 -0.73067945 0.00246803 -0.02360465 0.06730475 +C 1.35008686 0.89623014 2.73953009 0.03371522 -0.02025147 -0.10993484 +C 3.38896183 1.79951317 1.01462098 -0.00303534 -0.04532435 0.00621971 +C 1.14170067 1.06275762 1.37794107 -0.02452450 0.05473831 -0.08593976 +C 2.06253575 1.48577172 0.30289306 -0.04938245 0.00415561 -0.03763649 +C 1.60424672 3.18728063 1.77933012 0.08339875 -0.01603277 0.09688036 +C 2.93955804 2.76782111 2.03668039 -0.05630092 -0.05458075 0.04851526 +C 0.98016588 2.56523299 0.45004449 0.01366121 0.10090008 0.01459102 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.58522004 pbc="T T T" +C 0.34503454 0.11618703 -0.12152901 -0.02653294 0.02020908 -0.01050415 +C 1.64082153 -0.40924147 1.73118393 0.00712883 0.01166673 -0.00593788 +C 1.91016354 1.72571938 -0.15077235 0.00658751 0.01982415 -0.02778588 +C 0.17673892 1.09864870 2.36237502 0.01321071 -0.02937514 0.01913014 +C 2.21033771 2.00302905 1.11212005 -0.01400032 -0.00922569 0.00721185 +C 0.63720480 3.95534454 1.14384983 0.03434983 0.00100699 -0.00668711 +C 0.91094376 2.52677163 2.82682895 -0.01301034 -0.01000870 0.01037387 +C 2.37336928 1.01951546 2.19474905 -0.00773328 -0.00409741 0.01419916 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.92568454 pbc="T T T" +C -0.01619749 0.10482303 0.07961150 0.00679665 0.00067601 -0.00207410 +C 0.07568469 1.43655446 3.23224490 -0.00909447 0.00302717 -0.00154542 +C 0.89500512 0.54481301 1.30950825 0.00742863 0.01597315 0.02340001 +C 1.11145206 0.24441718 2.71195968 0.01726989 -0.00349053 0.01382063 +C 0.42603532 1.93140514 1.09820874 -0.00758268 0.01091886 0.00773915 +C 1.83232293 1.88847549 1.02685250 0.00236297 -0.02822231 -0.03427649 +C 2.87181193 2.09357745 2.11549304 -0.02230507 -0.00722611 -0.00374994 +C 2.29697013 3.01165231 3.22029794 0.00512409 0.00834375 -0.00331384 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.5137335 pbc="T T T" +C 0.13826555 -0.34353430 0.23036093 -0.00353719 0.02692878 0.01733068 +C 1.34376855 -0.34228841 2.01310016 0.00458849 -0.00193921 0.00860265 +C 1.92384632 0.84625964 2.50818881 0.00148048 0.01061981 -0.00217203 +C 1.34306587 2.62949934 0.72513326 0.02808667 0.00264106 -0.01155612 +C -0.43714511 1.44045407 2.01428150 -0.02753931 -0.01327419 -0.01648662 +C 3.70492327 2.63166263 2.50814972 0.02059405 -0.00442794 -0.01326538 +C 1.92422220 1.44123910 0.22948349 -0.02018601 0.00327796 0.00946486 +C -0.43728437 0.84853253 0.72422352 -0.00348718 -0.02382627 0.00808197 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70608582 pbc="T T T" +C 0.16517791 0.13335609 -0.01677573 -0.01019999 -0.00575130 -0.01087573 +C 2.84009962 1.02464670 0.87406724 0.00358736 0.02627616 0.02991202 +C 1.94881369 0.13366968 1.76740523 -0.01004732 -0.01441762 -0.04660843 +C 2.84045515 2.80836967 2.65732176 -0.00560978 0.00386271 0.04892953 +C 1.05677966 1.02464762 2.65799803 0.00912514 0.02557868 0.03029053 +C 1.94844066 1.91767216 -0.01651677 0.00082871 -0.02980991 -0.01691462 +C 0.16530583 1.91647795 1.76727139 -0.01355272 0.00175566 -0.04257729 +C 1.05619147 2.80879996 0.87490641 0.02586860 -0.00749437 0.00784399 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.57365082 pbc="T T T" +C -0.18432138 -0.25761668 0.11877179 -0.01812269 0.00915477 0.00079010 +C 2.02070663 3.33326580 0.55095771 0.00413553 -0.03271726 0.00843275 +C 2.12483627 3.24121830 1.88534424 0.00201345 0.02108112 -0.00770695 +C 1.50019330 2.07874136 2.35173811 -0.01712597 0.01770209 -0.00027539 +C 1.59712084 1.99794725 0.11974626 0.02354742 -0.00224806 -0.01735098 +C 0.23662644 2.01712703 0.55281048 0.02489842 -0.02075027 -0.00111229 +C 3.27094446 0.33063668 2.40744494 -0.01917605 -0.01682251 0.00939812 +C 0.35305728 1.42389330 1.82893891 -0.00017010 0.02460011 0.00782465 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70599875 pbc="T T T" +C 0.17997680 0.38122062 -0.01413147 0.00872148 -0.04535916 -0.00078146 +C 1.96367875 2.16366675 -0.01398911 0.00194031 -0.01487044 -0.00527373 +C 0.18044227 2.16230523 1.76925863 -0.00344322 0.02100499 0.00407426 +C 1.96384642 0.37785818 1.76949182 -0.00328706 0.04473032 -0.00188630 +C 2.85681622 3.05465697 2.66156321 -0.03810236 -0.00009280 -0.01202908 +C 1.07081784 3.05512423 0.87699208 0.03336030 -0.01217552 0.01984092 +C 1.07310703 1.27117268 2.66078285 -0.02754822 0.00522566 0.00804364 +C 2.85435616 1.27130752 0.87816797 0.02835876 0.00153695 -0.01198826 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70609263 pbc="T T T" +C -0.03799705 0.02876769 -0.06689525 -0.01998996 0.00099571 -0.00515739 +C 2.63718047 2.70341181 2.60819597 -0.00767571 0.02683479 0.00400760 +C 0.85264524 0.92088537 2.60805394 0.02367156 -0.00529266 0.00777358 +C 1.74459885 1.81305636 -0.06701657 0.00471393 -0.02177369 -0.00192858 +C 0.85333618 2.70447590 0.82541353 0.00542174 -0.00138184 -0.01444317 +C -0.03863009 1.81208012 1.71574652 -0.00283848 0.00431898 0.01481036 +C 1.74576449 3.59628300 1.71751453 -0.02690014 -0.01302773 -0.03291029 +C 2.63600978 0.92033671 0.82381260 0.02359707 0.00932644 0.02784788 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.2039366 pbc="T T T" +C -0.52626115 -0.19432260 -0.04068182 0.00046600 -0.00976389 0.02092077 +C 1.07260241 3.82681985 1.80442266 -0.02987841 0.02436171 0.01046544 +C 3.14412185 2.40723067 1.06041186 0.01530758 -0.02530705 0.00017603 +C 3.07785370 1.22739112 0.10925159 -0.01816341 -0.01278473 0.00348662 +C 0.18191860 2.82156905 2.27216431 -0.00694991 0.00755217 0.01669924 +C 1.82707945 2.99304343 0.77500764 -0.01521320 0.01912681 -0.01065561 +C 1.72471571 1.77066101 3.56578866 0.03436270 -0.01337834 -0.03305218 +C 0.76280598 1.44071116 2.67255614 0.02006864 0.01019332 -0.00804031 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.94461513 pbc="T T T" +C 0.17301575 0.43887746 0.30892652 -0.02177351 -0.01615699 -0.00582498 +C -0.03718189 2.72791627 0.89182375 -0.00450515 0.01215956 0.03939420 +C 1.29122626 3.05267671 0.31457212 -0.02201253 -0.00548411 -0.03343397 +C 3.19488234 1.75008944 3.40499108 0.02922184 0.00217444 0.03364569 +C 0.19095971 2.15124763 2.14603724 0.02439602 -0.01585931 0.03200518 +C 1.49747041 0.76265702 0.90068473 -0.00545110 0.01627820 -0.03164233 +C 1.83068694 1.74066618 -0.15554578 -0.02602900 0.00568975 -0.02585449 +C 1.26154356 1.34452083 2.15207961 0.02615342 0.00119847 -0.00828930 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.58412616 pbc="T T T" +C -0.11578161 -0.37441500 -0.62765952 0.13262321 0.03518111 -0.02151397 +C 1.88606019 3.16071645 1.32486500 0.01108781 -0.00236472 0.03515013 +C 3.62283347 2.11150063 1.95992803 -0.03185688 -0.03222541 -0.07965632 +C 2.16402637 1.47714725 3.46728474 -0.08359562 0.01194947 -0.04529433 +C 1.42489239 1.94222507 2.03329064 0.00563115 -0.00054399 0.03050461 +C -0.40905359 0.88992314 2.66126745 0.05440593 -0.03868113 0.08797221 +C 1.59409241 0.85890802 1.05214375 -0.06610829 0.02447796 0.03930551 +C 2.89049076 2.57420904 0.53019138 -0.02218729 0.00220671 -0.04646784 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.02168954 pbc="T T T" +C -0.36510648 0.18403752 -0.50597479 0.01821779 0.00935213 0.00884423 +C 0.27322891 2.58711345 3.33547956 -0.03756943 -0.01455691 -0.02184320 +C 1.46501752 1.33640333 0.30159860 0.00423613 -0.00336480 -0.02405352 +C 0.93574277 2.18670666 2.14776330 -0.00201981 -0.01106751 0.01118592 +C 2.67530852 0.79017287 0.77422783 -0.01435041 0.02770973 -0.00394328 +C 3.81941132 1.78885523 0.92258179 0.01431047 -0.00159785 0.00539321 +C 2.08355654 3.52282088 1.99938726 0.02064498 0.00131684 0.03219611 +C 1.05476654 0.80952485 2.62764131 -0.00346973 -0.00779162 -0.00777947 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.73219277 pbc="T T T" +C -0.06945696 0.26354337 0.25475527 0.00657402 0.02011413 0.00752406 +C 1.25043502 0.88084455 3.27090803 0.00963028 -0.02078474 -0.00482701 +C 1.68918893 0.14744460 2.05461974 0.02121366 -0.01550490 -0.01211776 +C 2.16896408 0.86827446 0.80877089 0.01518474 0.01941710 -0.00813355 +C 0.43668566 2.98224197 1.42845616 0.00307338 0.00393607 0.00716002 +C -0.55176419 2.97815033 2.65604719 -0.03811193 0.02150107 0.00514666 +C 1.86284519 2.11742173 2.73207841 -0.01747127 -0.03799686 0.00607344 +C 1.57570237 2.07550917 1.33479504 -0.00009288 0.00931814 -0.00082584 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70613836 pbc="T T T" +C 0.01479307 0.01718836 0.05367717 0.00525556 0.01123540 0.00284252 +C 0.90604249 0.90934893 2.72899314 0.01835513 0.00018203 -0.00375065 +C 2.69029100 2.69216146 2.72911596 -0.00137480 0.01832896 -0.00728870 +C 1.79803336 1.80084386 0.05361838 0.01260145 0.00638915 0.00442113 +C 0.01520111 1.80137282 1.83636059 -0.00546790 -0.00761668 0.02679476 +C 0.90744903 2.69351739 0.94572523 -0.01887144 -0.01782500 -0.00960147 +C 1.79893945 0.01800771 1.83783086 -0.01163012 -0.01122601 -0.01288631 +C 2.69019721 0.90932498 0.94536953 0.00113211 0.00053214 -0.00053128 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70611953 pbc="T T T" +C -0.09004289 0.03491606 0.11456029 0.00792861 0.01251912 -0.01020292 +C 2.58551358 0.92703897 1.00568705 -0.01559590 -0.01017179 0.01826559 +C 3.47640208 1.81857585 1.89832844 0.02290721 0.00986200 -0.03126070 +C 0.80222893 2.71043886 1.00594903 -0.02466918 -0.00161938 0.01152472 +C 2.58547117 2.71072168 2.78917441 -0.01529443 -0.00950303 0.02680865 +C 1.69304542 0.03518826 1.89850234 0.02177238 0.00477756 -0.03571994 +C 0.80191724 0.92743053 2.78902835 -0.01641115 -0.02051165 0.03043882 +C 1.69314861 1.81841580 0.11452757 0.01936246 0.01464716 -0.00985422 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70607671 pbc="T T T" +C 0.10352662 0.42837720 0.55742630 -0.00292480 -0.00989481 -0.02420891 +C 2.77868186 3.10369390 1.44858419 -0.00339503 -0.01522391 0.00429512 +C 1.88664982 0.42814578 2.34090003 0.00729775 -0.00362230 -0.03073659 +C 2.77902819 1.31952532 -0.33493726 -0.01309446 0.01380090 -0.00849046 +C 1.88743862 2.21238603 0.55581241 -0.01444810 -0.01167814 0.01882267 +C 0.99621462 1.32009559 1.44737612 -0.01766174 -0.00091094 0.03617034 +C 0.99375502 3.10356041 3.23159977 0.04808671 -0.01196368 0.00440400 +C 0.10355684 2.21047975 2.33974518 -0.00386034 0.03949289 -0.00025617 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70611366 pbc="T T T" +C -0.01444154 -0.18941014 -0.00403645 0.00261965 -0.02749904 -0.00423061 +C 3.55303117 1.59404313 1.77947391 -0.01005191 -0.02458551 -0.00450003 +C 2.66092278 0.70172601 0.88748889 0.00426450 0.02256319 0.00195971 +C 2.66091870 2.48499873 2.67113994 0.00432412 0.01811039 -0.00594620 +C 1.76949815 -0.18943088 1.77901061 -0.00616146 -0.02686499 0.00830922 +C 0.87752745 4.26779478 2.67108607 -0.00234558 0.04690349 -0.00469274 +C 1.76891127 1.59402995 -0.00447411 0.01004932 -0.02421309 0.00772687 +C 0.87752901 2.48508837 0.88751528 -0.00269863 0.01558554 0.00137379 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-64.7513892 pbc="T T T" +C 0.25906692 -0.03573539 0.59158579 0.01949377 -0.00276451 -0.00247905 +C 1.45008133 0.44094912 1.30544120 0.00983055 0.00368794 -0.00956167 +C 1.92664159 0.78785726 2.60415690 -0.00502007 0.00228710 0.00481131 +C 2.52740913 3.05505583 0.93809550 -0.01199560 -0.00911678 0.00264951 +C 0.97333674 1.15475549 3.68138173 -0.00659655 0.03072001 -0.00848867 +C 2.05339902 2.92823561 -0.48856948 -0.02968986 0.01982499 0.02386938 +C 2.87252969 2.10863371 2.25902902 0.01225160 -0.00397667 -0.00773417 +C 0.62652483 2.45456120 3.20545725 0.01172616 -0.04066209 -0.00306664 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.20350352 pbc="T T T" +C 0.42844335 0.50328321 -0.15761859 0.07235340 0.02767272 0.15107393 +C 2.44891121 1.79131993 2.36331467 0.02439698 0.02239139 -0.03828877 +C 0.52693535 3.29163947 2.19208697 0.01539645 -0.07318561 -0.11297633 +C 1.74171280 0.53753431 1.81287946 0.00877710 -0.04248391 -0.05288409 +C 1.84465860 3.00268510 2.77923394 -0.01467461 0.03450417 -0.00296710 +C -0.22647332 2.25850906 1.35858021 -0.02242072 0.03464458 -0.00432715 +C 3.03312466 1.39262815 0.17703862 -0.02209604 -0.00301166 0.01702187 +C 1.78177334 0.38837991 0.38996465 -0.06173258 -0.00053168 0.04334765 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70611617 pbc="T T T" +C -0.13853993 0.08293061 0.03853759 -0.00952563 0.02249219 -0.00094361 +C 0.75264975 0.97640212 2.71454370 0.01209626 -0.04142854 -0.02127088 +C 0.75338408 2.75863104 0.93004499 -0.00753544 0.00515244 0.01031742 +C 2.53660681 0.97482633 0.93036353 -0.00713867 0.00127450 0.00227802 +C 1.64542714 1.86703335 0.03868680 -0.00707384 0.00371187 -0.00454886 +C 1.64361669 0.08372528 1.82261896 0.04166468 0.00139751 -0.01492695 +C -0.13857180 1.86679362 1.82154038 -0.00922192 0.00951417 0.01355680 +C 2.53682131 2.75891490 2.71315311 -0.01326544 -0.00211414 0.01553806 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.56817612 pbc="T T T" +C 0.07427456 0.06795760 0.10074694 -0.00739191 0.00928845 -0.00484741 +C 2.08113793 2.84232169 2.00980213 0.02468559 -0.01938416 -0.00665746 +C 1.40743979 0.60397246 0.50342217 -0.00104289 -0.00418807 -0.01009114 +C -0.12600245 1.11374498 2.39995701 -0.00807403 0.01233966 -0.00884566 +C 2.63485184 0.33465080 1.27845517 -0.01319454 -0.00753632 -0.00193172 +C 1.05687686 1.94102731 2.19501288 0.01774682 0.00564266 0.03023468 +C 2.90272332 2.38364081 3.10651648 -0.01321503 0.01066026 -0.00456501 +C 1.66680414 1.70564955 -0.14245087 0.00048598 -0.00682248 0.00670372 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-58.08131893 pbc="T T T" +C -0.15232583 0.48446020 -0.11376919 -0.01996733 0.01534830 -0.00574795 +C 1.76751680 1.50850241 1.74233652 -0.01933497 0.00369557 0.01977046 +C 2.91174736 2.18821052 2.25086934 0.00400950 -0.01663148 -0.01169774 +C 2.39983620 0.20590208 1.02777025 0.01824892 -0.01566096 -0.03380356 +C 1.02484335 1.64432780 3.19008287 0.01475780 0.01639958 0.01580881 +C 1.88924132 2.36055531 0.55927651 -0.02645301 0.01566387 0.02505904 +C -0.41095806 -0.11582032 2.15874670 0.02896465 -0.00619082 -0.02776273 +C 3.20350856 1.87084098 -0.04971865 -0.00022557 -0.01262405 0.01837366 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.6282629 pbc="T T T" +C 0.37317347 -0.10405947 -0.18456587 0.00926521 -0.00152373 -0.00602165 +C 2.80736599 0.88686006 2.69838508 0.01922609 0.01157364 0.02080308 +C 2.32820064 3.19601803 1.79920664 -0.00496676 -0.00673514 0.00234948 +C -0.18393681 2.12115454 1.69445736 -0.00752491 0.00778926 0.00643551 +C 1.67433515 1.44212958 0.14355386 -0.01659370 0.01197509 0.01162091 +C 0.44728229 2.12009789 0.34555166 -0.02558400 -0.03007541 -0.02350710 +C 0.93200485 3.11274775 2.13170289 0.01234566 -0.00219171 -0.00387470 +C 1.36193101 0.29259087 0.90502054 0.01383242 0.00918800 -0.00780554 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.47239066 pbc="T T T" +C -0.13625308 -0.00680480 0.16494062 0.00493660 -0.25031311 -0.05157989 +C 2.60256558 0.29685715 1.38075201 0.02060245 0.04573958 0.06489769 +C 3.76389138 2.90069496 1.41168015 0.25597923 0.06007974 -0.00197413 +C 0.51040710 1.21035637 3.10125436 -0.28136420 -0.02227775 -0.12408246 +C -0.35831474 1.55210439 1.91360947 0.48302044 0.06145120 0.17999150 +C 3.04148190 2.23348669 3.31395832 -0.13301819 -0.13235526 -0.35282319 +C 1.74378274 2.03988407 2.81538811 -0.23524539 0.11270576 0.25418001 +C 1.48232605 3.08790207 1.90599851 -0.11491094 0.12496985 0.03139047 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.25249723 pbc="T T T" +C 0.03288959 -0.16297009 0.45841186 0.00675483 -0.04484040 -0.01218479 +C 1.17874069 3.70049311 3.36223285 -0.02938911 -0.01004728 0.03770599 +C 3.05897569 2.17739925 0.50460384 0.00000989 0.03104583 -0.00096813 +C 1.98163448 0.40721574 2.22633430 -0.01450714 -0.01260588 -0.01130301 +C 0.39581343 1.86349623 1.68787657 -0.01889063 0.01519610 -0.01329261 +C 2.82839403 1.62108483 2.69380758 0.02345605 0.00056462 -0.01781791 +C 1.70162298 2.56559066 2.40742804 0.00892670 0.03751487 -0.00873569 +C 1.04323079 0.68023554 1.15943210 0.02363940 -0.01682786 0.02659615 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.69251873 pbc="T T T" +C -0.53294610 0.22112470 -0.33121901 -0.01977158 -0.00600970 0.01273655 +C 0.63314193 2.81888333 2.05423391 -0.00393766 -0.00216290 -0.01374998 +C 1.39687445 2.42388031 0.97813748 -0.01379875 -0.01185709 -0.02894213 +C 2.25328915 1.25405838 2.63990027 -0.00533013 0.01668286 0.02561659 +C 2.17479352 3.52235893 0.76952447 0.02088703 -0.02857965 0.03278000 +C 0.84156767 0.56553869 2.56595860 0.01383293 0.00596207 -0.01669823 +C 3.06014333 2.45868500 2.66979608 -0.01079677 0.02159441 -0.00158895 +C 1.58137711 1.07997836 1.35053975 0.01891493 0.00437001 -0.01015385 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70607957 pbc="T T T" +C -0.06522948 -0.10341977 0.08411249 -0.02443432 0.00721874 0.01063596 +C 0.82608619 2.57198067 0.97638425 -0.00466375 0.00720684 -0.00450203 +C 2.60936720 2.57202389 2.75961569 -0.00778733 0.00581166 0.00689482 +C 1.71801027 1.68036280 0.08491259 -0.01012840 -0.00495818 -0.01044019 +C 0.82516636 0.78983377 2.75972231 0.01960787 -0.03034584 0.00395486 +C 2.60935643 0.78723163 0.97619338 -0.00714191 0.03945546 0.00013014 +C -0.06659707 1.68069055 1.86719496 0.01212821 -0.01406220 0.01999078 +C 1.71677422 -0.10277855 1.86893961 0.02241962 -0.01032647 -0.02666435 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70608991 pbc="T T T" +C 0.04962701 0.03650973 0.16081927 0.00113533 0.01210811 0.01229043 +C 0.94173912 2.71287882 1.05407049 -0.01135507 -0.01165590 -0.04567467 +C 0.04928717 1.82026218 1.94424161 0.01022045 0.01576772 0.00153044 +C 1.83236809 1.82076608 0.16078045 0.01413634 0.00271955 0.01357755 +C 0.94081387 0.92880825 2.83606906 0.01266815 0.00170891 0.01427932 +C 1.83393637 0.03809371 1.94509100 -0.02759229 -0.03008568 -0.02199521 +C 2.72484402 0.92905635 1.05204347 -0.00148046 -0.00551442 0.00885728 +C 2.72471738 2.71187467 2.83596778 0.00226754 0.01495170 0.01713486 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70610427 pbc="T T T" +C 0.00439832 -0.05701796 -0.01697535 0.02208580 0.03699238 0.01303192 +C 0.89664415 2.61875058 0.87502036 -0.00914258 0.01237452 0.00658845 +C 1.78813876 -0.05682854 1.76729704 0.00341511 0.02571421 -0.01418874 +C 1.78821306 1.72812249 -0.01675642 0.00812207 -0.04446565 0.00625224 +C 2.67969721 0.83517876 0.87497294 0.00362923 -0.00476785 0.00071779 +C 2.68082678 2.61849175 2.65841236 -0.02907895 0.01492799 -0.00405932 +C 0.89687487 0.83609798 2.65906001 -0.01597699 -0.03349763 -0.01900704 +C 0.00452142 1.72684042 1.76633198 0.01694630 -0.00727797 0.01066470 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70613556 pbc="T T T" +C -0.01603062 -0.05425512 0.02976231 0.00276059 -0.00835831 -0.00824824 +C 0.87536549 0.83740814 2.70418824 0.01915304 0.00169864 0.03938696 +C 0.87587193 2.62099462 0.92103631 0.00551325 0.00028685 0.01132005 +C 2.65928108 2.62064748 2.70413937 0.00191440 0.01000869 0.03942684 +C 3.55123643 1.72925327 1.81349549 -0.00435370 0.00021233 -0.03244037 +C 1.76784593 1.72897369 0.02972914 -0.01469864 0.00673395 -0.00705119 +C 2.65930409 0.83731162 0.92129313 0.00074388 0.00353354 0.00405752 +C 1.76774039 -0.05405502 1.81399934 -0.01103282 -0.01411572 -0.04645157 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.18788083 pbc="T T T" +C 0.01126259 -0.45199891 -0.26798081 -0.02663416 0.02137142 0.00642029 +C 2.29267671 0.22589140 2.72648862 0.00145458 0.00529638 0.00386089 +C 1.34489065 3.33556570 0.22768202 -0.00912384 -0.00240358 0.00852024 +C 0.51365254 2.23432901 2.06580135 0.01120650 -0.03305354 -0.00443026 +C 1.81986158 1.94883422 0.27424802 0.01642316 -0.00906426 -0.02005513 +C 1.87502313 3.13597156 1.54848400 0.01563561 0.01698585 -0.00833179 +C 3.05409019 2.31387042 0.97046983 -0.00171591 0.01148689 0.01041967 +C 1.53240979 1.41167330 2.71003381 -0.00724594 -0.01061917 0.00359609 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.13915925 pbc="T T T" +C -0.36157955 0.16338525 0.07287456 -0.06030843 0.03912242 0.10743305 +C 3.09324962 2.46400062 3.09762702 -0.08174150 -0.01736041 0.06864926 +C 2.70608977 0.57459651 1.36661919 0.00432050 0.01713194 -0.09188665 +C 0.46663016 1.08880684 1.69143596 0.02274616 0.03951332 -0.04302489 +C 0.57961043 2.35571382 2.23522853 0.07287121 -0.01914625 -0.10205835 +C 1.38058753 -0.04766808 1.67627487 -0.01753316 0.05432686 0.01918927 +C 0.96505578 0.67826871 0.39894329 0.03297414 -0.01882893 0.03225246 +C 2.29107997 1.30069041 0.08813208 0.02667108 -0.09475894 0.00944584 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70611222 pbc="T T T" +C 0.19699158 -0.27856961 -0.13674053 -0.02102654 0.00627374 -0.00666084 +C 0.19603061 1.50548366 1.64639792 0.00620095 0.00030287 0.00446972 +C 1.08829054 2.39641498 2.53864114 -0.00198382 0.00228800 -0.00103557 +C -0.69611121 2.39789224 0.75449612 0.02496356 -0.03557839 0.01823227 +C 2.87203617 0.61327508 2.53795949 -0.00623921 0.00091814 0.01850275 +C 1.08773069 0.61362307 0.75502736 0.01465830 -0.00810879 0.00401504 +C 1.97951695 3.28865502 1.64736258 0.00547738 0.00037733 -0.02272632 +C 1.98053370 1.50417313 -0.13644850 -0.02205062 0.03352709 -0.01479706 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70616153 pbc="T T T" +C -0.03717814 -0.05734582 -0.04002819 0.00474924 0.01161344 0.00615931 +C 2.63805975 2.61781348 2.63521727 0.00726736 0.01435290 0.00869181 +C 1.74684079 -0.05644665 1.74407614 -0.00977944 -0.01372893 -0.01061340 +C 0.85463053 0.83487594 2.63573175 0.00521485 -0.00060551 -0.00517120 +C 0.85488484 2.61882886 0.85216112 -0.00038470 -0.01154510 -0.00204986 +C 1.74631386 1.72666313 -0.03939902 0.00578635 -0.00254752 -0.01048387 +C -0.03666456 1.72653905 1.74349523 -0.00895315 0.00080258 0.00632717 +C 2.63847774 0.83479047 0.85176368 -0.00390051 0.00165814 0.00714002 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.252591 pbc="T T T" +C -0.00831472 0.07314990 0.30127604 -0.02272674 0.00698076 0.02936732 +C 0.53747498 1.43742025 0.16664341 0.00860069 -0.03298190 0.01066563 +C 0.26400824 2.57338864 2.93133301 -0.01418298 0.00830315 -0.02816390 +C 1.67175092 2.39316306 -0.35766369 0.01776400 0.00380331 0.00536060 +C 2.61750992 2.10715481 2.08306906 -0.01562431 -0.00019385 0.00145218 +C 2.37463998 -0.45342162 0.95051841 0.02396837 -0.01004704 -0.02527333 +C 0.83604830 0.77452121 1.31133180 -0.01885673 0.00491286 -0.01538297 +C 2.06092706 0.72898545 1.85360635 0.02105769 0.01922271 0.02197449 diff --git a/example/python_pkg/C_learn/DRAFFLE/DOutput_VASP/unrlxd_structures_seed0.xyz b/example/python_pkg/C_learn/DRAFFLE/DOutput_VASP/unrlxd_structures_seed0.xyz new file mode 100644 index 00000000..f32344b7 --- /dev/null +++ b/example/python_pkg/C_learn/DRAFFLE/DOutput_VASP/unrlxd_structures_seed0.xyz @@ -0,0 +1,1000 @@ +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.72595001 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -6.25225446 -2.40498775 -1.98694889 +C 2.67524993 1.78349996 2.08074988 -3.15430888 -0.32265064 -2.51628207 +C 0.39633333 2.17983326 0.29725000 -1.96768868 3.76721329 -1.91624991 +C 1.84634421 2.22531814 0.83931361 3.70400546 -0.81160208 2.21576563 +C 0.89174998 3.26974999 1.18900001 4.11034342 -1.20184493 2.68293276 +C 1.18900001 0.89174998 0.29725000 10.29616281 0.44490404 -1.25775263 +C 0.29725000 1.18900001 2.67524993 -1.60958141 1.74736451 -1.34454182 +C 0.00000000 0.99083336 1.18900001 -5.12667825 -1.21839645 4.12307692 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.46274681 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 0.92149568 -0.84383187 -1.25413872 +C 2.47708339 1.08991663 3.36883337 -5.79247712 -0.13730074 -0.04292531 +C 1.78349996 0.79266665 1.08991663 1.63417078 1.05850685 1.57995217 +C 0.79266665 1.88258333 1.48624993 4.65006728 1.08919377 0.40901824 +C 0.19816666 1.18900001 2.67524993 -0.31277591 -1.09530394 -3.65572259 +C 0.83726947 2.58234925 2.82064886 3.65535125 -0.02983456 -2.79728587 +C 3.46791653 2.08074988 0.29725000 -0.37075481 6.64251461 2.94888268 +C 3.26974999 0.89174998 1.18900001 -4.38507715 -6.68394413 2.81221941 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.16700656 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -2.85008266 -4.81565788 3.67214466 +C 1.98166671 2.57616656 0.99083336 -1.29103264 -1.69179578 0.60190494 +C 0.99083336 1.08991663 3.36883337 1.43155940 3.08154659 2.99978831 +C 0.00000000 1.18900001 0.99083336 0.09109526 -2.24696094 0.52733697 +C 3.26974999 1.18900001 2.57616656 0.80543464 6.15410533 -1.60421316 +C 0.86376671 0.44031099 2.00769695 2.98200204 -3.28965105 -6.33283264 +C 2.17983326 1.18900001 1.58533331 -0.61771015 6.41942790 -4.83177515 +C 2.19224478 0.32699110 2.80351273 -0.55126589 -3.61101417 4.96764606 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.63726266 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 5.21161184 -0.50870335 -5.21484785 +C 0.25242881 2.49281651 1.20649077 0.73925520 -3.62156221 2.27234247 +C 0.99083336 0.29725000 1.08991663 -3.96479814 3.00603685 0.38537734 +C 2.17983326 0.69358333 0.19816666 0.45845775 1.36773921 -3.16004335 +C 0.59450000 1.78349996 2.57616656 -1.14290794 2.57119055 -3.66345374 +C 3.07158323 0.39633333 1.38716666 1.57438345 4.46769392 5.23392643 +C 2.09555262 2.89647167 0.84441220 -1.76846430 -8.68635340 2.85136166 +C 2.09944954 0.06755335 2.40022241 -1.10753786 1.40395844 1.29533704 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-42.82125527 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 0.99365027 0.56835235 -4.28957798 +C 2.77433331 1.08991663 0.69358333 3.79429180 3.61459317 -5.66689789 +C 1.78349996 0.39633333 2.57616656 -2.08307019 -0.56378007 5.01416487 +C 0.07386403 0.24733893 1.42783869 -0.42966778 0.89076866 -0.79366148 +C 2.17983326 3.36883337 1.28808328 2.52390397 -6.15268877 1.64820521 +C 1.68003427 2.18479982 2.20984738 -0.70243780 -1.61488462 6.96462961 +C 1.72172470 2.17323598 0.46227634 2.18423498 -0.45411420 -4.63750453 +C 1.38716666 0.99083336 1.28808328 -6.28090525 3.71175347 1.76064220 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.87069927 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 3.56034959 0.80992307 -1.42381662 +C 3.26974999 1.68441668 0.89174998 -0.81805148 1.41586210 -3.66103184 +C 0.00000000 3.46791653 2.17983326 -0.19006379 -0.14331803 -2.11795750 +C 1.58533331 0.29725000 0.00000000 -2.77137863 1.60077257 2.18469113 +C 2.37648623 2.58178009 3.56370574 -1.03322372 1.70925941 1.99775367 +C 2.47425058 0.80409459 1.72379403 2.10643849 -0.61899616 -1.39972023 +C 0.71558796 1.78833725 3.25302547 4.16494101 -3.57505459 1.97139967 +C 1.28808328 2.67524993 1.78349996 -5.01901146 -1.19844837 2.44868172 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-51.45921631 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -1.88474601 -0.05990646 -0.20189161 +C 0.94141753 0.23751732 2.47910722 -3.57860383 4.95628124 4.47284429 +C 1.40585420 0.77010738 1.33594227 0.91409457 10.07897694 -7.77883154 +C 1.88258333 0.99083336 3.46791653 0.00962570 -1.45171858 1.06357527 +C 2.47708339 1.98166671 1.48624993 2.01875159 3.32539400 1.32954694 +C 1.72467849 2.80338729 2.61343854 5.89986500 -11.39699874 -2.18187728 +C 2.47708339 2.77433331 0.19816666 0.78015635 -2.19913444 2.18913992 +C 0.59450000 2.17983326 1.18900001 -4.15914336 -3.25289395 1.10749401 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-52.48168292 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -1.26698609 3.22418095 -0.13765786 +C 0.89174998 1.98166671 1.78349996 -5.64297864 -0.97189832 -5.54523802 +C 0.00349424 0.83912396 2.21866154 -2.92333127 -1.13059328 -1.91710024 +C 2.00301443 0.21844234 1.83020288 6.46621462 1.09393446 -3.11947967 +C 2.08074988 0.19816666 0.29725000 -1.72780277 1.70171332 1.99495368 +C 0.89174998 1.68441668 0.19816666 4.74633445 -3.61506885 4.68671537 +C 0.00000000 3.17066661 1.38716666 -0.80568310 1.53034690 1.80492903 +C 1.28808328 2.87341669 2.97249986 1.15423279 -1.83261518 2.23287771 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70617295 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +C 0.00000000 1.78349996 1.78349996 0.00000000 -0.00000000 -0.00000000 +C 1.78349996 0.00000000 1.78349996 0.00000000 -0.00000000 -0.00000000 +C 2.67524993 0.89174998 2.67524993 -0.00000000 -0.00000000 -0.00000000 +C 0.89174998 2.67524993 2.67524993 -0.00000000 0.00000000 0.00000000 +C 1.78349996 1.78349996 0.00000000 0.00000000 0.00000000 -0.00000000 +C 0.89174998 0.89174998 0.89174998 -0.00000000 -0.00000000 -0.00000000 +C 2.67524993 2.67524993 0.89174998 -0.00000000 0.00000000 0.00000000 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-51.17479709 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 1.75090615 -5.65527970 5.00201606 +C 1.48675201 1.22597327 2.58263393 6.61556109 4.41762198 1.72595463 +C 2.97249986 1.68441668 2.47708339 -2.66914547 0.02481429 -1.08386319 +C 1.68441668 1.28808328 0.39633333 -3.71831225 2.26075243 0.32289347 +C 1.26714983 0.04129328 0.95662434 1.52828765 1.46892490 1.40039820 +C 0.10536940 2.18750464 0.12502980 -1.39072459 -1.92843813 -1.33419615 +C 2.77433331 0.00000000 1.28808328 -1.38759520 -2.70257699 -3.50735813 +C 0.28910888 0.43561678 2.27646971 -0.72897738 2.11418123 -2.52584489 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-65.39483154 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 3.57681347 -4.22179811 5.78237101 +C 1.78349996 1.78349996 0.00000000 -0.54068359 0.41168104 0.50593468 +C 1.78349996 0.00000000 1.78349996 -1.35782694 -3.39755589 -1.37108482 +C 0.89174998 2.67524993 2.67524993 2.17097653 -3.55543966 0.64190005 +C 2.67524993 2.67524993 0.89174998 -1.17716644 -3.55972777 -1.78054386 +C 0.89174998 0.89174998 0.89174998 1.93203096 2.53999959 -1.58870994 +C 2.97304477 0.28490197 2.45000945 -5.64243533 14.98426986 -1.50864709 +C 0.00000000 1.78349996 1.78349996 1.03829134 -3.20142904 -0.68122003 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-56.70820141 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 1.14729208 3.83852173 -2.72757221 +C 0.14138847 1.81895433 1.29065745 -1.13372998 -1.14090112 9.04168810 +C 0.69358333 1.18900001 2.77433331 2.11322396 -2.15463453 1.52463252 +C 1.68441668 0.29725000 1.88258333 -0.35150937 3.53382056 -0.74180257 +C 3.26724460 2.50166533 2.75660293 -7.14995832 -1.72274964 -0.51069960 +C 2.37800001 1.58533331 1.28808328 0.18318416 -7.65226003 -2.57219474 +C 1.81470660 2.07636012 0.09887385 2.05156811 -1.78055915 -3.64213354 +C 0.89174998 2.87341669 0.89174998 3.13992936 7.07876217 -0.37191794 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-50.08776304 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 1.83863879 -1.48101836 1.00904520 +C 2.67524993 2.97249986 2.77433331 0.95767655 -2.18746779 -1.95297579 +C 1.47251427 1.43668932 3.46071948 1.46831115 1.57765119 0.85447265 +C 1.48624993 2.97249986 3.46791653 -5.21064968 -2.10720174 0.45319136 +C 2.67524993 0.89174998 0.79266665 2.02196246 1.47887775 1.19618388 +C 0.55728160 1.72943531 1.00913576 -1.69034907 -2.58232773 4.45316515 +C 1.18900001 0.69358333 2.08074988 0.79723574 4.19879791 0.26633974 +C 3.17066661 1.68441668 2.47708339 -0.18282595 1.10268876 -6.27942219 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.29041613 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -3.76821045 8.66736927 -0.20887295 +C 1.78349996 0.00000000 1.78349996 -3.45932412 -2.34766353 -1.24256471 +C 0.11868217 0.95977787 1.21140046 4.73011946 0.98572062 -0.63491034 +C 1.78349996 1.78349996 0.00000000 2.89240059 0.99490968 -0.74967752 +C 0.52224250 2.55401389 0.70281027 4.43059504 -5.51198637 4.56174743 +C 3.36883337 1.68441668 2.37800001 -0.80822268 -3.01402613 0.08913095 +C 2.67524993 2.67524993 0.89174998 -5.59413096 0.75791134 -2.27143631 +C 0.89174998 2.67524993 2.67524993 1.57677312 -0.53223489 0.45658345 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-50.13262646 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -0.91229563 4.74652041 1.12556431 +C 0.00000000 1.78349996 1.78349996 0.49763696 0.83031472 1.14570103 +C 2.42891261 1.47458052 0.22011893 3.66212502 -6.17259462 -6.05166017 +C 0.89174998 0.89174998 0.89174998 -3.63837243 -4.91823024 2.07659523 +C 1.28808328 2.27891663 2.37800001 -3.02254637 3.04085594 4.89840601 +C 1.43088943 0.12894892 2.04684415 0.00350813 -0.05104847 1.20641370 +C 1.30086644 2.23192966 0.43265725 -1.19123589 1.12283284 -4.67898055 +C 2.67524993 2.67524993 0.89174998 4.60118022 1.40134943 0.27796043 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.77112353 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -1.85703203 -1.28389789 -4.09347211 +C 1.58533331 1.08991663 2.27891663 1.95828311 1.10347738 -0.30731685 +C 3.51336166 2.28735023 2.67574574 -1.43464700 7.26218445 1.10490853 +C 2.97249986 1.38716666 0.00000000 -8.40613941 -2.02890888 3.64074948 +C 0.00000000 0.89174998 2.27891663 6.72889213 -2.94793333 -5.91274817 +C 0.58910678 3.27638001 1.16222361 3.29214380 -4.87918383 2.20491039 +C 0.39633333 1.68441668 0.89174998 4.56906937 3.95362227 3.71678521 +C 1.95696231 2.15519008 1.28836350 -4.85056997 -1.17936017 -0.35381647 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.90656718 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -2.08571874 3.72448773 2.63162115 +C 0.32803273 1.59584707 0.10497337 2.45178444 -1.05679748 -2.31046408 +C 2.67524993 2.67524993 2.67524993 -0.83162948 -2.67636334 0.68719732 +C 0.89174998 0.09908333 1.18900001 1.26607182 -3.65207342 -0.17721340 +C 1.78349996 1.78349996 0.00000000 -1.20339433 -1.09209017 1.14774556 +C 2.27891663 0.49541668 0.69358333 -1.59622008 2.92743677 -2.07949434 +C 2.67524993 0.59450000 1.98166671 1.88645440 0.39033907 2.99198812 +C 1.38716666 2.37800001 1.78349996 0.11265198 1.43506084 -2.89138035 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-50.16524221 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 2.71507259 -0.82052954 1.50496854 +C 1.14567896 0.93328882 0.96270827 -6.09150582 -1.39937000 3.04068532 +C 2.18491994 3.35236696 3.20764519 0.59409087 -1.98067592 -0.68490797 +C 1.78349996 1.78349996 0.00000000 -1.44338356 0.20021329 -1.00042320 +C 0.00000000 1.88258333 1.68441668 0.50981618 0.53823329 4.77668349 +C 0.29725000 2.08074988 3.26974999 2.25613132 -0.17384331 -2.64329692 +C 0.33227897 0.16469815 2.24685402 -0.57390560 1.51315657 -7.47520919 +C 2.57616656 2.97249986 1.68441668 2.03368401 2.12281563 2.48149993 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.43801875 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 0.70076388 2.47587723 -3.24252257 +C 0.91103825 2.66830142 2.49236047 1.54566233 5.19327494 6.23898144 +C 2.67524993 2.77433331 0.89174998 -0.05090685 -0.03002641 -0.95774632 +C 1.78349996 1.88258333 0.00000000 0.23633915 -0.23738379 -2.99453051 +C 0.00000000 1.88258333 1.78349996 -1.48740403 -2.60017355 -2.85719291 +C 2.67524993 0.99083336 2.67524993 0.36473335 -1.06517082 -0.13648895 +C 0.89174998 0.99083336 0.79266665 -0.89602241 -0.81116168 1.64948525 +C 1.79818789 0.17802514 1.67680589 -0.41316542 -2.92523592 2.30001456 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-54.73314847 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 2.52846036 3.95423952 -2.14030614 +C 0.89174998 2.67524993 2.67524993 1.93755317 0.92014430 0.24118008 +C 1.78349996 1.78349996 0.00000000 0.16161454 -0.69536451 -2.59165688 +C 2.56832933 0.40772459 1.25878300 -5.50463059 -2.33759788 6.78891169 +C 2.77433331 0.99083336 2.67524993 -0.93864938 0.71895474 -4.38433002 +C 3.17066661 2.27891663 0.49541668 -5.09709841 1.06768689 2.99553000 +C 3.38921329 2.32489541 1.88412943 0.80893759 -4.13600754 -0.44456310 +C 0.88095036 0.81384827 0.83669383 6.10381271 0.50794448 -0.46476563 +8 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-0.88654649 -5.46273472 4.21239219 +C 3.36883337 1.28808328 1.88258333 -6.06449969 1.20386907 -2.77541664 +C 0.00000000 3.46791653 1.38716666 -2.56592363 3.23319054 1.71076592 +C 1.70443761 1.88755075 1.42624476 2.26144244 0.40106681 -0.96056316 +C 1.02803507 0.84444888 3.53212787 8.91409900 0.32853634 -0.47767431 +C 0.68810087 1.92316225 2.74038889 3.56942243 6.66017189 -3.09032898 +C 1.78349996 2.57616656 0.19816666 0.12409313 -1.96386978 0.14340381 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.28815799 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -3.50378235 -0.99720161 -0.99181883 +C 2.67524993 0.89174998 2.67524993 0.71090100 -0.59437013 -0.88915603 +C 0.79146599 2.51627375 2.63939457 1.59025978 6.86265897 2.34352711 +C 2.22920379 2.74480373 0.76781550 14.16786980 3.26921740 4.69625259 +C 1.68441668 0.00000000 1.78349996 -0.62040362 -0.07891975 1.39504835 +C 0.00000000 1.78349996 1.78349996 -4.20502178 -3.08136134 -2.27064109 +C 0.89174998 0.89174998 0.89174998 -3.25476940 0.01529161 0.01864168 +C 1.78349996 1.78349996 0.00000000 -4.88505343 -5.39531516 -4.30185378 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-66.51396333 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -4.05979336 2.91811183 -1.91002635 +C 0.89174998 0.89174998 0.89174998 -0.58224334 -1.25931960 -1.95068919 +C 0.00000000 1.78349996 1.78349996 -4.24581730 -3.30316055 0.13963586 +C 2.67524993 0.89174998 2.67524993 -0.82521753 0.89814981 0.76467646 +C 2.67524993 2.67524993 0.89174998 -1.31793246 -2.81429357 -2.21738853 +C 1.78349996 1.78349996 0.00000000 0.50278137 -2.27398651 -2.69731491 +C 1.43121004 3.14763141 1.46748297 6.93946748 11.22837808 3.44146142 +C 0.71323533 2.76334989 2.57365011 3.58875514 -5.39387949 4.42964524 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.7906014 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 1.33136848 0.23182440 -4.26551124 +C 2.97249986 2.37800001 1.78349996 -1.67064401 1.68222210 0.83412914 +C 1.40638339 2.19065743 1.86105064 0.90764229 -4.87554497 2.04297667 +C 0.25605295 1.39836800 0.01459311 -7.67228752 7.08339063 -11.38827625 +C 1.78349996 1.78349996 0.00000000 -0.95557273 2.09239593 -4.49414724 +C 2.77433331 0.00000000 1.08991663 -0.65538085 -2.67017104 2.52204520 +C 0.89174998 0.89174998 0.89174998 10.05334863 -1.03804945 14.03267585 +C 2.08074988 3.26974999 3.26974999 -1.33847430 -2.50606760 0.71610789 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.91712978 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 2.34221983 -1.70908299 0.46536147 +C 2.27891663 2.97249986 1.78349996 -1.36043131 7.01388410 0.91797607 +C 1.78349996 1.78349996 0.00000000 -2.02136419 0.78840465 -0.14526473 +C 0.40489573 2.13176113 2.95454645 3.84193878 3.30083856 2.04520962 +C 2.77433331 0.49541668 2.57616656 -3.16178616 2.57254649 -3.75342619 +C 2.64733512 1.88977443 1.22721023 2.12711552 -7.51620621 0.88930742 +C 1.98479760 3.50500099 0.42522620 1.05541113 -2.26959668 1.98647799 +C 0.89174998 0.89174998 0.89174998 -2.82310359 -2.18078792 -2.40564166 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-53.58974475 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -0.22165634 -0.69415418 -0.32245355 +C 2.67524993 0.89174998 0.99083336 -0.30498511 -0.83581018 -5.84957959 +C 2.67524993 2.67524993 2.77433331 7.41903175 0.45242008 1.09134831 +C 1.76600462 3.49614537 1.89643422 0.14796412 3.50382845 -3.51438772 +C 0.59450000 0.59450000 2.27891663 -0.62092445 -1.39366889 5.79778578 +C 0.00000000 1.78349996 1.88258333 -1.45988762 0.87528301 -2.50673354 +C 2.03743574 1.44984338 3.24194595 -0.12436450 0.27962795 5.37531551 +C 1.27172094 2.38234044 2.65851202 -4.83517785 -2.18752625 -0.07129520 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.67500151 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -0.34389826 3.40016656 0.31268785 +C 1.78349996 0.00000000 1.78349996 1.04203925 3.31742391 -0.18615812 +C 0.09908333 2.57616656 1.78349996 -2.08374637 -15.10762031 -1.88176643 +C 0.89174998 0.89174998 0.89174998 0.41448175 0.81514980 -0.07551183 +C 2.67524993 0.89174998 2.67524993 -0.11059419 0.02779796 0.13841889 +C 0.99083336 2.67524993 2.77433331 -0.54134816 5.21636989 -0.15523851 +C 2.65120249 2.57146724 0.84167347 0.66403390 7.75156241 1.54907835 +C 1.78349996 1.78349996 0.00000000 0.95903208 -5.42085023 0.29848979 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-54.38558993 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 1.45150245 4.52791156 -0.75245608 +C 1.78349996 1.78349996 0.00000000 -4.87148356 -2.13857621 -3.47372093 +C 2.14337791 0.20050860 0.02040969 4.18130039 2.42114275 0.47632740 +C 1.78349996 2.97249986 1.88258333 4.11819459 3.18512357 3.75584106 +C 2.47708339 0.59450000 1.58533331 -0.17613114 0.70425360 -4.26422097 +C 3.36883337 1.88258333 1.68441668 -2.60688574 -4.90115335 5.01122166 +C 0.78368639 2.67041944 0.91926147 -2.28585866 -2.42895563 -0.81681339 +C 0.49541668 1.28808328 2.87341669 0.18936168 -1.36974629 0.06382125 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.3766647 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 4.12489236 -0.12871882 2.96288436 +C 2.97249986 0.99083336 2.77433331 -9.67277502 -2.37049673 -2.99640613 +C 2.37800001 3.46791653 1.88258333 -12.64824984 3.85586271 1.11471194 +C 3.41164936 1.66004735 1.56614017 9.77109241 1.09674785 6.64358614 +C 1.78349996 1.78349996 0.00000000 -3.49900699 -0.19677785 -0.94703275 +C 0.59141280 2.65728802 2.71803446 9.91196004 -3.53530727 -2.60956005 +C 0.89174998 0.89174998 0.89174998 4.03973056 -2.07063986 -0.81255750 +C 2.67524993 2.57616656 0.89174998 -2.02764353 3.34932997 -3.35562601 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.98552025 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 8.15490722 -5.11942684 -4.87129520 +C 2.67524993 0.89174998 2.67524993 -2.44831144 1.50159022 -0.88262049 +C 2.87341669 0.99083336 0.59450000 -2.17383741 5.28412109 3.98630517 +C 2.27891663 3.36883337 1.18900001 0.32964111 -2.22229332 5.49656441 +C 0.89174998 0.89174998 0.89174998 -0.38588061 3.84481092 -0.84042507 +C 1.78349996 1.78349996 0.00000000 0.84411674 -0.80930484 -2.21450055 +C 0.29764973 2.54140954 1.34208403 -4.25489240 -0.53215761 0.79454580 +C 1.04243757 3.12436042 2.42849058 -0.06574321 -1.94733963 -1.46857407 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-61.11447961 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 4.02906760 -6.46543741 -0.07312832 +C 2.67524993 2.67524993 0.89174998 -2.32783419 -1.15850558 0.47306493 +C 3.17066661 1.28808328 1.38716666 2.94855141 5.84653482 7.72411403 +C 0.89174998 0.89174998 0.89174998 2.69591078 -2.17784334 -0.37779360 +C 1.78349996 0.00000000 1.78349996 -2.39711512 -2.96009722 -2.01025756 +C 1.78349996 1.78349996 0.00000000 1.10428181 1.61668405 -1.16585653 +C 0.89174998 2.67524993 2.67524993 3.26336749 1.08423332 1.98640367 +C 3.26298581 1.12121544 2.90766515 -9.31622978 4.21443137 -6.55654661 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-48.65391466 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 2.51570738 -0.25915028 -1.52643946 +C 0.29725000 1.38716666 0.49541668 -2.12057879 -3.16347820 0.84165874 +C 1.78349996 1.78349996 0.00000000 0.52322412 6.80560745 0.23415541 +C 1.42319434 3.15613750 0.52568550 -2.45920231 -0.34057776 3.46285810 +C 0.79711089 2.58389747 2.47817046 -0.53753933 -2.39622777 -4.64858665 +C 2.06990976 0.82824466 0.91612888 -0.50534098 -4.26976121 2.02042206 +C 0.29725000 1.18900001 1.88258333 1.25352265 4.30447375 -1.68655398 +C 2.67524993 2.67524993 2.67524993 1.33020725 -0.68088598 1.30248578 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.74363962 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -1.08405249 2.58895875 -1.64168806 +C 1.27430266 2.35541426 2.13765807 0.31213692 -1.93357478 -3.24390525 +C 1.46056901 2.28394719 0.64907709 -0.62127085 -1.82308976 -0.52374204 +C 2.63800368 1.92296069 1.50741916 -0.39880606 -1.01079662 4.04660844 +C 1.49426276 0.57141935 0.21279856 -0.95004265 -5.70654165 4.23393463 +C 0.39633333 1.38716666 3.36883337 -3.16075582 2.00103989 -3.68079439 +C 2.77433331 2.27891663 0.09908333 5.34882907 3.75792200 1.48833878 +C 1.28808328 0.09908333 1.78349996 0.55396188 2.12608217 -0.67875212 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.90403341 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -0.45194449 3.62977243 -0.21916331 +C 2.42031658 0.85827744 0.07384575 0.27903241 -2.00616537 1.11928969 +C 2.66382046 0.22275805 1.61099265 -0.46566343 5.24462156 -0.87038917 +C 1.31793135 3.51580922 3.47652000 1.93636906 0.69080503 0.86794645 +C 1.78349996 2.27891663 0.29725000 -2.78951729 -8.49284696 2.23698521 +C 2.97249986 2.47708339 1.78349996 1.56578701 1.17755071 2.70088896 +C 1.78349996 1.78349996 1.78349996 -0.83614381 -3.06597043 0.27926016 +C 0.53529185 1.66623281 3.12923811 0.76208054 2.82223301 -6.11481798 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-52.53726272 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 1.26536061 4.59152341 -5.47803974 +C 2.67524993 0.89174998 2.67524993 -2.45564925 0.21257869 2.68873400 +C 2.37800001 2.08074988 1.18900001 3.56513325 3.75284877 3.65781952 +C 1.78349996 1.78349996 0.00000000 2.30046834 -0.97907343 -2.39501630 +C 1.68441668 3.46791653 2.67524993 -1.78614118 -2.93818527 2.12872468 +C 0.89174998 0.89174998 0.89174998 -2.22814752 0.46975281 -4.28513290 +C 1.26136822 3.14093548 1.36371580 3.30313733 0.70732209 4.98930289 +C 0.09908333 2.57616656 1.78349996 -3.96416158 -5.81676707 -1.30639215 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-50.50739378 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -0.44058997 1.76906090 0.43287492 +C 0.24718946 1.58469006 3.53906682 3.08236683 -2.23226535 -0.06401428 +C 1.78349996 0.19816666 1.38716666 -0.94899878 0.15729146 1.59481497 +C 0.39633333 0.00000000 1.68441668 0.13601026 -0.18783995 -3.21542818 +C 2.08074988 3.36883337 0.00000000 -1.07998876 0.34295496 3.45630071 +C 0.29725000 1.38716666 1.38716666 -1.27466458 2.18409752 2.22163645 +C 2.97249986 2.47708339 2.67524993 2.32082833 -4.72987920 -2.66790094 +C 1.78349996 1.78349996 0.00000000 -1.79496333 2.69657966 -1.75828365 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.94670831 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 3.39353525 1.35121624 2.10070160 +C 1.78349996 0.00000000 1.78349996 3.61932797 0.40562884 -0.01441348 +C 0.89174998 2.67524993 0.89174998 7.39968213 4.12453526 -0.37581853 +C 0.89174998 0.89174998 2.67524993 9.26053269 -6.92955313 3.72017952 +C 3.07462759 2.44337985 2.76053940 -13.79609851 8.43872073 1.95024375 +C 3.08341475 1.20155153 0.95073430 -13.25727740 -10.86384076 -5.25339991 +C 0.29725000 1.78349996 1.88258333 -2.62954989 2.98422403 -3.51041284 +C 1.78349996 1.78349996 0.00000000 6.00984775 0.48906878 1.38291990 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.14514548 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -4.36751409 4.04220546 -1.62187850 +C 2.57616656 3.26974999 2.47708339 -1.62613920 -6.02182695 -1.37777379 +C 1.48624993 0.19816666 1.48624993 0.82411399 -2.65527395 1.38138254 +C 0.89174998 2.57616656 0.69358333 -0.00259735 6.07764015 -1.85067072 +C 2.72091575 1.83493132 1.98922435 4.65187227 2.22849316 1.54806065 +C 0.39633333 1.28808328 2.67524993 3.19877763 -6.04696883 -3.14676136 +C 1.69967962 1.72037016 3.15004283 -0.49629635 2.33935741 2.77694622 +C 2.47708339 0.99083336 0.69358333 -2.18221692 0.03637355 2.29069496 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-62.1378225 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -7.66552676 1.76363924 10.49532663 +C 0.77983879 2.58207753 3.15663734 1.91449182 -0.96673119 -13.63287701 +C 1.78349996 1.78349996 0.00000000 5.25923090 -0.34793799 9.58283219 +C 0.20558769 1.47530935 2.11986370 -2.53147206 8.37695502 -7.27215120 +C 2.57525170 2.73571275 1.03185513 0.37901879 -0.66568293 0.14448946 +C 2.67524993 0.89174998 2.67524993 -4.05472463 -2.53855564 3.62643668 +C 0.89174998 0.89174998 0.89174998 -0.62882051 -0.98314067 3.49031803 +C 1.48089695 0.13642972 2.10343406 7.32780245 -4.63854585 -6.43437477 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-53.17360619 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -3.95179162 1.27475026 -6.08280910 +C 1.70693110 1.72040567 3.25787042 -2.46003306 -2.57054723 0.09101911 +C 0.36305413 1.33693367 0.36919457 2.73534304 0.79672355 0.84703440 +C 1.48152861 1.55841914 1.80944791 0.25845263 2.12058960 -3.02358491 +C 2.16586968 0.30378151 3.00926030 3.44969544 1.48271045 -0.71842192 +C 2.35735943 2.57417653 0.85292637 -0.34745698 -1.86130492 1.36056453 +C 1.58533331 0.09908333 1.58533331 -1.42010680 -0.88404613 5.04165243 +C 0.19816666 3.17066661 2.08074988 1.73589735 -0.35887559 2.48454546 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.63779533 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -0.92649903 0.42686615 1.05639370 +C 2.55945968 1.39698593 1.83440511 -5.05479366 -4.50055377 -2.93416942 +C 2.77433331 1.28808328 0.29725000 1.65865704 2.24503021 3.76909801 +C 1.94896202 2.42568413 0.12669914 -6.48917254 0.64500674 -3.08374318 +C 0.89174998 1.18900001 2.08074988 2.44195825 3.42792766 0.29440720 +C 0.14547714 2.87190716 1.47017142 1.59811328 1.64745303 -1.43385274 +C 0.29725000 2.17983326 3.26974999 8.64434394 -4.24036987 1.44362553 +C 2.77433331 0.00000000 2.27891663 -1.87260728 0.34863985 0.88824090 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-53.07355437 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -1.55003240 4.75911204 2.68819815 +C 0.89174998 0.89174998 0.89174998 1.08948837 1.54528449 0.64132281 +C 0.29725000 2.27891663 3.26974999 4.06533624 -0.76775802 -6.22196710 +C 1.78349996 0.00000000 1.78349996 -0.44182564 2.00180947 -3.67364525 +C 0.09908333 2.57616656 1.78349996 3.09425387 -5.05755722 2.85021367 +C 1.78349996 1.78349996 0.00000000 -3.09532168 2.13219268 -0.45469603 +C 2.15313500 3.28060776 0.24997976 0.53763225 -4.35160978 4.03234266 +C 2.67524993 0.89174998 2.67524993 -3.69953102 -0.26147365 0.13823110 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-51.01839842 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 3.81720706 -0.31886022 -3.57567843 +C 2.79878429 2.84573873 0.78805812 -0.15405553 -1.07788767 2.18161756 +C 1.78349996 0.89174998 0.09908333 -4.60646564 -0.63257258 -1.08736463 +C 2.88456276 2.50794965 2.67160389 -0.55830850 -0.25571011 0.61682828 +C 1.28808328 1.38716666 1.28808328 -5.00251129 -3.60004901 5.85019781 +C 1.58533331 1.78349996 2.67524993 1.59656202 3.79249803 -0.79473068 +C 2.22503813 0.17078379 1.84576358 3.54929073 0.19492258 -1.29772612 +C 3.36883337 1.28808328 1.88258333 1.35828115 1.89765900 -1.89314378 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.87014738 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -1.47424794 -2.96326746 -2.22231855 +C 0.04821862 1.27702693 2.70465153 4.32057587 0.78263340 3.07729160 +C 1.68441668 0.89174998 0.49541668 0.18093839 2.47497165 0.05871627 +C 0.89174998 2.47708339 3.17066661 0.72441606 -3.00416969 -1.44316718 +C 2.59669403 1.74431204 2.02223223 0.68140342 1.60763195 -4.93629810 +C 2.67524993 2.57616656 0.79266665 -0.75102179 -0.27841667 3.15997545 +C 2.17983326 3.36883337 2.47708339 -3.89847749 -3.39834302 5.42257374 +C 1.48624993 3.26974999 1.28808328 0.21641349 4.77895985 -3.11677323 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.99172094 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -3.51871075 -2.38998133 -2.55538842 +C 2.97249986 2.37800001 1.78349996 0.92213680 1.19676221 -0.34635761 +C 1.78349996 1.78349996 0.00000000 -0.44925273 1.82093528 0.67247034 +C 0.89174998 0.89174998 0.89174998 2.09905257 -3.63791460 0.00251410 +C 0.28760573 2.06089489 0.12698650 -0.59863537 2.77979747 -3.28185876 +C 2.08074988 3.26974999 3.26974999 4.07763419 -1.50223334 -4.60382838 +C 0.39633333 1.38716666 2.08074988 -2.67899882 1.93626235 6.37174614 +C 0.99083336 3.17066661 1.68441668 0.14677410 -0.20362805 3.74070260 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-56.79473873 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 0.75587470 1.53767268 3.32033673 +C 2.70123914 2.90474984 2.72730510 -0.98505312 -3.23798003 -1.25588631 +C 2.67524993 2.67524993 0.89174998 -0.45697828 -0.87507648 0.73254158 +C 1.78349996 0.00000000 1.78349996 0.91863342 0.04586125 -2.38241471 +C 2.67524993 0.89174998 2.67524993 -0.42812914 4.44477125 -0.27776636 +C 1.78349996 1.78349996 0.00000000 1.12828877 -1.52338738 -0.25341643 +C 0.00000000 1.78349996 1.78349996 -1.00979033 -1.20701093 -0.06533269 +C 0.89174998 0.89174998 0.89174998 0.07715397 0.81514963 0.18193819 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.48067844 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -3.77833789 -1.64026428 4.96933832 +C 2.10018581 0.25878153 3.54203315 -0.07459387 1.96358232 1.15958754 +C 1.19874668 2.42670678 1.75923332 2.14080308 -0.83239448 -0.81822906 +C 3.33086913 0.08258688 1.57485377 0.37895379 -1.33088410 -0.29230200 +C 2.97249986 1.98166671 2.08074988 0.08683178 0.30692064 -5.92880550 +C 0.64999094 1.13416274 2.96555283 -1.86743413 3.10503405 -1.24621165 +C 1.78349996 1.78349996 0.00000000 3.90848125 -2.14164934 2.75994180 +C 3.33294590 2.12585802 0.38893536 -0.79470401 0.56965518 -0.60331945 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-55.12467509 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 0.45873865 3.81486966 -0.60136547 +C 2.67524993 0.89174998 2.67524993 -0.73390118 1.31392586 0.70477588 +C 3.11467881 2.43259565 0.71180250 -5.51908519 -0.44278691 6.34084787 +C 1.26404115 3.21754409 2.96469346 -0.18794576 -7.14609798 -5.42855902 +C 1.48624993 3.26974999 1.48624993 2.65511809 6.18439576 5.26245254 +C 1.78349996 1.78349996 0.00000000 2.43583406 1.19064375 1.39738618 +C 3.36883337 2.17983326 2.27891663 0.55793782 -5.78404389 -7.57901863 +C 0.89174998 0.89174998 0.89174998 0.33330350 0.86909373 -0.09651934 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-54.3188184 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 2.20815308 0.34517512 -0.33144968 +C 1.53856394 3.16490765 2.89078372 -4.15840551 -2.50614314 -5.09583483 +C 0.89174998 0.89174998 0.89174998 -0.78584299 -0.80882543 -1.25575405 +C 2.96485590 2.29146465 0.73106999 -0.52469959 5.25938249 4.20735308 +C 1.38716666 3.17066661 1.38716666 1.48855407 4.64924527 5.39812608 +C 2.67524993 0.89174998 2.67524993 -1.44783482 -1.78302297 2.89983903 +C 1.78349996 1.78349996 0.00000000 1.60724423 0.03693268 0.62353198 +C 3.17066661 2.17983326 2.17983326 1.61283152 -5.19274402 -6.44581162 +8 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0.72006944 -1.65522112 6.14526854 +C 2.67524993 1.38716666 1.28808328 0.09396586 3.80530536 1.78338035 +C 2.37800001 0.99083336 0.00000000 -0.90776156 -2.30741840 -4.16909369 +C 0.39633333 2.08074988 0.00000000 1.08498358 1.72680056 -2.07681901 +C 1.99723017 2.73256081 2.51487711 -2.74490227 1.32392558 -4.29473688 +C 1.05971233 0.25493696 2.94953800 10.96446361 3.35363544 -3.14898662 +C 0.59450000 1.68441668 1.28808328 -1.19634955 -1.83493921 4.68266573 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.71045151 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 0.03429940 -0.14219650 1.93451905 +C 3.54123607 1.83337863 1.69458517 0.80621257 -3.43287096 4.23976246 +C 0.80527601 2.61684050 2.70345134 0.69061378 2.87256010 -3.33481982 +C 2.67524993 2.67524993 0.89174998 0.30219261 2.42260388 2.84569133 +C 1.78349996 0.00000000 1.78349996 -1.05315214 0.74167585 3.53636593 +C 2.50211989 0.75487075 3.01756313 0.71410352 4.78343234 -9.62134372 +C 1.73135741 1.98126318 0.08180926 -0.34197459 -8.87851223 -1.67378007 +C 0.89174998 0.89174998 0.89174998 -1.15229515 1.63330752 2.07360485 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.63806259 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 1.79400859 1.52417921 0.92934846 +C 0.09908333 1.88258333 1.78349996 -1.31195410 -1.70737392 -2.20154383 +C 3.05412691 1.20121805 2.86311553 -10.16430757 -7.20162958 -2.47191107 +C 0.89174998 2.67524993 2.67524993 4.12667510 3.77388899 0.35775401 +C 0.89174998 0.89174998 0.89174998 3.09394103 -0.87493337 1.47039665 +C 1.78349996 1.78349996 0.00000000 2.70509575 0.99931662 0.59297134 +C 2.67524993 2.67524993 0.89174998 -1.19850607 2.67616619 1.42911200 +C 1.78349996 0.00000000 1.78349996 0.95504727 0.81038587 -0.10612755 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-48.11046695 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 1.84574909 -1.40389621 -5.61970921 +C 2.67567282 2.52931310 1.35503601 0.52393243 0.52113512 2.10268485 +C 2.24131490 3.43658976 2.74254390 0.50210978 2.35308659 2.78986994 +C 1.10734670 1.01764876 2.77320648 -1.32450454 1.47492166 -2.64062403 +C 1.08991663 1.08991663 1.18900001 -1.71328855 -0.71558943 1.86184325 +C 3.17066661 1.18900001 1.58533331 1.68164019 2.73742269 -2.82635822 +C 0.39633333 2.77433331 2.27891663 -1.21630303 -2.56211290 3.30837106 +C 1.70198335 3.42099356 0.59923743 -0.29933536 -2.40496752 1.02392236 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-55.81840346 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 5.81682743 -0.90039854 -4.82617813 +C 2.87341669 2.77433331 2.57616656 4.21567091 -0.27637557 -1.53553139 +C 1.08991663 0.89174998 2.17983326 -3.44202181 -0.04600678 -0.44089957 +C 0.29725000 2.08074988 1.78349996 0.65129420 -1.76432184 -3.23194752 +C 1.63837551 0.27208330 0.94137947 -4.06849635 -5.87859567 3.20585852 +C 2.57616656 0.89174998 0.19816666 2.30359060 0.83764818 4.70894141 +C 1.38716666 2.37800001 0.89174998 -3.80376945 5.05484753 -1.12352286 +C 2.17983326 1.58533331 2.67524993 -1.67309553 2.97320268 3.24327955 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-48.3593317 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 2.50676865 -1.76212739 -5.03952045 +C 0.80661741 2.04125634 2.96688760 0.71309089 -2.00882886 2.24880720 +C 3.30201862 1.39227003 2.01368914 2.87186157 7.55360612 3.19902643 +C 1.38716666 1.78349996 0.79266665 -0.96938790 2.33097016 -2.62803309 +C 1.78349996 0.09908333 1.58533331 0.22394837 -2.01319282 1.25072276 +C 1.58533331 0.29725000 3.26974999 -5.76078255 -1.27772892 -4.21120551 +C 2.67524993 0.99083336 0.69358333 0.28500684 -1.01067161 4.69374400 +C 2.67524993 2.87341669 2.47708339 0.12949415 -1.81202667 0.48645867 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-71.08215645 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 3.32312769 -4.51947351 3.94707417 +C 2.77433331 0.79266665 0.99083336 0.51267625 -0.44606601 1.15471457 +C 1.88258333 3.46791653 1.88258333 0.58426491 -1.55848556 -0.79681392 +C 1.07860313 2.53104949 1.00882822 -3.92071363 1.04246555 0.41548961 +C 0.99083336 0.79266665 2.77433331 1.25824742 -2.16581148 1.79543485 +C 1.86562898 1.62399703 0.14067316 1.23712832 2.97708774 -0.79310233 +C 0.16306898 1.59931399 1.99791414 -2.87318243 5.43071865 -6.06132038 +C 2.77433331 2.57616656 2.77433331 -0.12154853 -0.76043537 0.33852344 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-52.22219706 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -0.80147175 -2.55675718 0.88483725 +C 0.09908333 1.98166671 1.88258333 4.77322438 3.26211119 -0.93356800 +C 1.38716666 1.48624993 1.18900001 -3.14441170 3.14498774 -3.23777789 +C 2.77433331 0.99083336 2.77433331 0.63211376 -1.04665687 0.68815501 +C 2.67524993 2.87341669 0.99083336 -2.14130142 -2.13208069 1.92099935 +C 0.03425679 2.02191650 3.40307906 0.36984889 -0.93146945 -1.94674090 +C 1.90657486 0.28651164 1.83875638 -2.98623036 2.07672146 -0.55664217 +C 0.52052249 3.51578477 2.16134939 3.29822819 -1.81685619 3.18073737 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.21760273 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -2.14814805 -1.14713188 0.93893242 +C 0.00000000 1.78349996 1.78349996 0.03103124 0.17641727 -0.20733401 +C 1.78349996 0.00000000 1.78349996 -2.93011257 -2.26576330 -1.57514081 +C 1.78349996 1.78349996 0.00000000 -2.57424721 0.44044165 1.64335229 +C 0.89174998 0.89174998 0.89174998 -2.69639108 1.22034838 1.96495006 +C 2.67524993 2.67524993 0.89174998 1.84966067 -1.99142121 1.84919118 +C 0.89174998 2.67524993 2.67524993 -2.72533757 -2.13959986 -1.04712897 +C 2.27404383 0.60666559 2.93151614 11.19354457 5.70670896 -3.56682217 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-54.31881986 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -1.54944387 3.50429151 -1.27311653 +C 0.54013170 0.60827042 2.20728755 -3.62283250 4.44323919 5.22195029 +C 0.82860387 1.87960935 0.39616178 0.00280219 0.72056552 2.33753457 +C 2.97249986 2.37800001 0.79266665 0.88062244 -2.43793491 -2.25245287 +C 1.13608643 0.31749292 1.03990401 -1.52848864 2.55098784 -4.32292788 +C 1.88258333 2.87341669 1.78349996 1.87191734 -2.17448461 -3.62309811 +C 2.47708339 1.18900001 0.00000000 1.48546895 -0.28541194 1.93943316 +C 1.00812555 2.07920697 2.57104861 2.45995409 -6.32125258 1.97267738 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-59.66994562 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 0.71968586 2.93325120 2.27053320 +C 2.37800001 2.27891663 2.27891663 -1.38823410 2.98707111 4.47514845 +C 0.89174998 0.89174998 2.67524993 1.29031799 -4.33843831 2.79422999 +C 2.10137217 0.10522546 2.09300003 -2.19104105 1.66543768 -4.77695360 +C 1.78349996 1.78349996 0.00000000 -3.13262374 -1.28249405 2.73694697 +C 2.67524993 0.89174998 0.89174998 -1.86415448 -1.05328536 -0.61941597 +C 0.15781839 2.07170567 2.34757088 1.55690072 0.06261889 -8.16712190 +C 0.46582842 2.49024138 0.75481648 5.00914879 -0.97416117 1.28663286 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-72.70617295 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -0.00000000 0.00000000 0.00000000 +C 0.89174998 0.89174998 0.89174998 0.00000000 -0.00000000 -0.00000000 +C 1.78349996 1.78349996 0.00000000 -0.00000000 0.00000000 0.00000000 +C 0.00000000 1.78349996 1.78349996 0.00000000 0.00000000 0.00000000 +C 0.89174998 2.67524993 2.67524993 0.00000000 -0.00000000 -0.00000000 +C 1.78349996 0.00000000 1.78349996 -0.00000000 0.00000000 0.00000000 +C 2.67524993 0.89174998 2.67524993 0.00000000 -0.00000000 -0.00000000 +C 2.67524993 2.67524993 0.89174998 -0.00000000 -0.00000000 -0.00000000 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-46.91900272 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 1.25034609 -2.89834593 -2.46306245 +C 2.17983326 0.09908333 1.38716666 0.39390369 1.96089689 0.28839475 +C 1.98975885 2.17896347 1.88372356 -0.11759596 4.08261705 0.91031935 +C 0.19816666 1.08991663 1.78349996 -2.91235736 -0.82613364 -0.58586205 +C 2.37800001 2.47708339 3.46791653 -0.53109179 3.08549755 -3.00514826 +C 0.28692458 2.46860579 2.11586196 2.97821622 -2.88601116 1.34320630 +C 1.58533331 0.29725000 0.00000000 -2.73718054 -1.19464229 3.78181401 +C 1.18900001 1.68441668 0.09908333 1.67575966 -1.32387848 -0.26966165 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.57354016 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -1.75353721 2.03716224 1.70096544 +C 1.78349996 1.78349996 0.00000000 1.34683148 -1.06848319 1.55007937 +C 1.42165440 1.00030555 1.47814981 -5.39262658 0.23909980 -3.48747994 +C 3.36883337 1.18900001 1.18900001 2.71528945 1.43010281 3.75325406 +C 2.67524993 0.89174998 2.67524993 -0.47737152 -1.42295497 -3.12850783 +C 2.67524993 2.67524993 0.89174998 4.37601104 -3.89325915 -6.63427660 +C 2.37800001 2.97249986 2.17983326 -4.70779767 2.50275187 0.52702087 +C 0.79266665 2.77433331 1.98166671 3.89320100 0.17558059 5.71894463 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-50.02339915 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 0.22655900 -0.78061788 -2.39373722 +C 1.88258333 0.49541668 2.57616656 -1.67450232 -0.93385664 0.33270145 +C 3.26974999 1.48624993 1.18900001 3.60475634 0.10773236 1.98351351 +C 1.48624993 0.99083336 1.28808328 2.06168995 -2.44214509 1.27161825 +C 1.74405510 2.17854186 0.40810295 0.30455254 -3.07736679 -0.80309355 +C 2.47708339 3.36883337 0.89174998 -4.64169067 1.14181449 2.57215314 +C 2.71953187 2.74622205 2.41909131 -0.03645933 2.20472873 -1.59731787 +C 0.39633333 2.17983326 0.19816666 0.15509449 3.77971081 -1.36583771 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-48.64630292 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 1.99504213 -0.23598183 -2.03924495 +C 1.78349996 0.00000000 1.78349996 -1.93580550 2.99000493 -1.02201213 +C 1.78349996 1.78349996 0.00000000 -2.15239256 1.13013465 0.03660274 +C 0.00000000 0.89174998 2.27891663 0.80254752 -0.86154768 5.62817389 +C 2.67524993 2.57616656 1.58533331 3.63602909 -0.99131715 -5.63302561 +C 0.89174998 2.67524993 0.89174998 -2.06839203 1.88208334 -4.07572397 +C 0.86745155 2.71515742 2.45159063 -3.75835285 0.56751185 3.04626265 +C 2.20316271 1.39415046 2.10771496 3.48132421 -4.48088810 4.05896739 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-51.12870534 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 2.94982932 5.70501546 0.86994222 +C 0.00000000 1.48624993 3.26974999 -0.99288366 -2.33159803 -2.27513830 +C 1.28808328 0.49541668 1.08991663 -2.20001737 -3.75870572 1.03443081 +C 1.45907893 0.34960699 2.48847332 -1.07141154 1.03751453 0.37864771 +C 0.49541668 2.27891663 1.48624993 -2.27580494 -1.69295793 -1.74420246 +C 1.68441668 1.78349996 0.79266665 1.39555600 5.23594776 3.93089955 +C 2.28717248 1.88952802 2.29828666 4.19949917 -3.23465120 0.25689989 +C 2.27891663 2.97249986 3.36883337 -2.00476698 -0.96056487 -2.45147943 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-48.58546934 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -1.13729907 -2.82200272 -0.03169508 +C 1.18900001 0.00000000 1.78349996 3.65531116 -1.79363099 0.50051898 +C 1.98166671 1.18900001 2.27891663 2.13896034 -3.93085921 4.11028849 +C 0.79266665 2.57616656 0.79266665 -0.56268106 -1.20359800 -0.96659871 +C 0.00000000 0.79266665 2.27891663 -1.71624138 3.98834158 0.50005534 +C 3.55866221 2.31507475 2.62992153 -0.93614151 -0.75986220 -0.71145671 +C 1.98166671 1.08991663 0.29725000 1.84044912 3.25675641 0.11784371 +C 0.00000000 1.18900001 0.89174998 -3.28235759 3.26485513 -3.51895603 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-48.23600319 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 5.21761815 -4.77263665 -9.18851923 +C 3.11913086 0.56718076 1.03770796 -5.03232589 5.52716342 7.41910121 +C 1.78349996 0.79266665 2.47708339 0.12337337 0.45996990 0.45463855 +C 2.67524993 2.67524993 2.67524993 0.09268793 0.26092111 3.75092707 +C 0.48004999 0.40037589 2.19580301 -0.30436911 1.97725273 -0.28977740 +C 1.78349996 1.78349996 0.00000000 3.43724361 0.87096079 -1.95537262 +C 0.59450000 2.17983326 1.48624993 -0.03619352 0.31069677 0.02118065 +C 1.58533331 3.36883337 0.69358333 -3.49803454 -4.63432807 -0.21217822 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-50.55621977 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -2.18097300 -5.04132653 3.74299932 +C 2.05012110 3.02455842 0.64000524 2.96598761 3.14669131 3.11300398 +C 1.78349996 3.26974999 2.17983326 0.80387791 3.87812241 -7.88169347 +C 1.78349996 1.88258333 2.17983326 -2.72695046 2.04679227 -0.65412415 +C 1.78349996 1.78349996 0.00000000 -2.42647490 -0.29691105 5.25394743 +C 0.26642780 2.05984247 0.32775145 2.72430126 0.75317428 2.62656788 +C 2.67524993 0.89174998 2.67524993 4.81329128 -4.97036437 -0.85921339 +C 0.57686514 1.25322888 1.81307929 -3.97305971 0.48382170 -5.34148761 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-52.53712065 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 0.97190628 -5.04669683 0.26044201 +C 1.78349996 1.78349996 0.69358333 0.82390289 1.77375234 -4.05765772 +C 0.00000000 1.88258333 1.88258333 1.10403383 3.01399474 -0.91971365 +C 1.74579191 0.02766393 1.84558307 3.39171957 1.54237094 -0.36178588 +C 3.31415503 3.37177482 2.12727315 -3.18768419 -3.99133320 0.85889174 +C 1.48624993 3.36883337 0.49541668 0.36191699 -3.38435901 0.02489896 +C 0.54359469 1.22220689 3.14736309 -0.27430958 7.72465155 0.22037357 +C 3.26974999 2.08074988 0.39633333 -3.19148579 -1.63238054 3.97455097 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-60.54710467 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -4.99701437 6.15233817 -2.72221118 +C 2.67524993 2.67524993 2.67524993 -0.68921073 1.90955478 -2.44790127 +C 0.89174998 0.89174998 2.67524993 -0.17847361 2.35990357 -1.55892912 +C 1.78349996 1.78349996 0.00000000 2.06912785 -2.37277101 -2.14840232 +C 0.49541668 2.37800001 0.39633333 4.68932305 -0.59733529 4.01149651 +C 0.41365821 2.32322387 1.77945665 -2.45896289 -3.19875566 3.18820029 +C 1.45808317 3.55582323 1.74678544 6.41560382 -1.46800439 2.93536995 +C 2.67524993 0.89174998 0.89174998 -4.85039312 -2.78493017 -1.25762286 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-52.7911774 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -0.12916311 -0.59559656 -0.42506219 +C 1.28808328 3.46791653 2.08074988 -1.50177679 2.98053263 -3.78617140 +C 2.80636935 2.84992352 0.97120692 -0.04405628 -0.94235576 0.90987808 +C 3.07158323 1.18900001 0.69358333 -5.82432713 1.62070205 -4.36998918 +C 0.00644343 2.71130132 2.16633530 2.00512457 -0.34856599 5.51943465 +C 1.18900001 2.97249986 0.59450000 5.63102584 -1.36470946 -0.88621715 +C 1.88258333 1.78349996 3.46791653 -2.49655779 -2.25567284 -0.25355710 +C 1.02077391 1.31896251 2.24462906 2.35973068 0.90566592 3.29168428 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.96099405 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 1.44146571 -0.22295555 1.84205924 +C 0.00000000 3.26974999 1.48624993 -0.56607517 -3.46794330 -2.77064081 +C 1.63131219 3.13650341 0.48667693 -2.44473689 -0.93323189 -0.72500478 +C 2.77433331 0.89174998 2.77433331 4.93522239 2.64252312 -2.02500938 +C 0.00000000 1.78349996 1.68441668 2.31635112 1.02606490 5.09897701 +C 1.58533331 0.79266665 1.08991663 -1.36653459 4.63329521 1.15401980 +C 1.97119185 1.81726324 0.16737321 -0.40849874 -1.25242160 -2.29095286 +C 1.44043242 2.27721831 2.27460257 -3.90719383 -2.42533090 -0.28344823 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-50.96212827 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 5.84051210 -2.26166687 1.90280487 +C 1.38716666 3.17066661 0.89174998 0.20110285 -1.56775693 1.13865724 +C 3.14922726 2.23646484 2.39389493 0.79007478 -2.12983019 -0.38115141 +C 1.78349996 1.58533331 3.17066661 -1.03011678 -0.09990211 -0.59379911 +C 1.78349996 1.78349996 1.78349996 -1.17171855 2.36682363 -1.50518190 +C 0.00000000 0.79266665 2.37800001 -1.54265242 0.09064465 -0.09036645 +C 2.37800001 0.49541668 1.58533331 -3.36857039 1.71389073 -1.06510390 +C 2.57616656 2.57616656 0.19816666 0.28136840 1.88779709 0.59414066 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-53.05048086 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 1.15042946 3.77985061 0.78256092 +C 0.23919226 2.19054475 3.23964721 2.02005403 1.92164804 -3.30393349 +C 1.78349996 1.78349996 0.00000000 -0.19815471 -4.48126508 -1.51631957 +C 0.89174998 2.17983326 1.88258333 -1.34840544 0.69938539 0.44808233 +C 2.67524993 0.89174998 0.89174998 -1.64532488 -2.42299850 -0.63556462 +C 3.36883337 2.27891663 0.99083336 -0.44936723 -5.04613486 2.14920007 +C 1.69531687 3.38567355 1.72447428 2.45185623 2.39313790 2.31771795 +C 1.28808328 0.49541668 2.87341669 -1.98108746 3.15637649 -0.24174357 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-50.3228536 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -7.02236226 -3.37436235 3.75059380 +C 0.94802098 0.82583819 3.47579075 8.41065682 7.83063973 -5.11809479 +C 1.48624993 0.39633333 1.68441668 0.56343256 2.41672345 3.40411031 +C 2.36359591 0.89475809 0.75845381 -2.01922150 1.74643443 -3.24131993 +C 0.00000000 2.77433331 1.18900001 4.38243497 -4.79008007 5.65996364 +C 0.02186139 2.36781856 2.77942723 -4.53585586 -0.47904562 -2.24052269 +C 2.08074988 2.47708339 2.97249986 0.86138023 -2.91890447 -1.27993492 +C 1.46212202 2.57726532 1.68084240 -0.64046496 -0.43140510 -0.93479542 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-68.7165668 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 1.02971130 -0.65739409 2.78781991 +C 0.89174998 0.89174998 2.67524993 -3.20864550 3.00739021 4.18551999 +C 2.67524993 2.67524993 2.67524993 2.24873119 -2.19296016 3.78400000 +C 1.78349996 1.78349996 0.00000000 -0.53041174 1.17465711 2.80143056 +C 0.00000000 1.78349996 1.78349996 0.90221407 1.01573820 -2.11239389 +C 0.89174998 2.67524993 0.89174998 -0.09706685 -0.03770824 0.82013380 +C 1.90344694 0.14076576 2.21319109 -0.64514801 -2.74316097 -14.72973841 +C 2.67524993 0.89174998 0.89174998 0.30061552 0.43343795 2.46322804 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-54.41717939 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -0.00406835 -3.40320474 1.95214141 +C 2.67524993 0.89174998 0.89174998 -0.03076483 0.20516868 -2.00049172 +C 3.17066661 1.28808328 2.17983326 0.38249669 4.51373654 -4.83515034 +C 0.82743042 2.80733056 0.93924615 5.36617538 -5.53756651 -0.15428263 +C 2.67524993 2.67524993 2.67524993 -3.04135745 0.67876151 3.80764077 +C 1.42102125 0.13254895 2.86402253 -1.17028387 1.98686623 -4.02045563 +C 0.99456604 1.40426335 2.06565565 -0.78170922 -0.32693767 2.80099096 +C 1.78349996 1.78349996 0.00000000 -0.72048834 1.88317596 2.44960719 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-51.67579406 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -0.93141220 8.44496094 6.81950418 +C 2.70569905 3.21697047 1.46987919 -0.64752902 -0.76220592 -3.73204239 +C 1.68441668 0.69358333 1.78349996 0.87557371 -0.84632091 0.00410493 +C 3.28149498 1.48622643 0.01259250 -4.75928798 -8.25208099 6.80691099 +C 1.88258333 1.68441668 0.59450000 4.72234151 4.86498879 1.58377292 +C 0.39633333 1.28808328 1.78349996 0.21872067 0.61770457 -4.25404424 +C 1.38015755 3.27990041 3.06911845 -0.06723830 -1.71082663 3.56454618 +C 0.19816666 2.47708339 2.87341669 0.58883162 -2.35621987 -10.79275257 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-57.47155625 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -1.01550709 -1.13695652 1.60125308 +C 3.47821556 1.76108961 1.79034918 1.28303884 1.76635055 -1.05277720 +C 2.67524993 0.89174998 0.89174998 -0.81085793 1.15723632 -0.30227207 +C 2.67524993 2.67524993 2.67524993 -0.84159378 -2.73949974 0.51722224 +C 1.78349996 0.00000000 1.78349996 1.59201450 -0.80727960 -1.57773243 +C 0.86643166 2.96200055 2.63460511 0.09432421 3.22460336 0.24412397 +C 1.78349996 1.78349996 0.00000000 0.12078856 1.48550728 0.68313181 +C 0.89174998 2.67524993 0.89174998 -0.42220730 -2.94996165 -0.11294940 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-48.40592799 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -0.48904917 -1.93403594 2.60670517 +C 1.41982511 0.68324273 1.66900609 0.96356695 -0.63394417 -2.81806158 +C 2.27891663 0.79266665 2.87341669 -3.74477334 0.82503607 -1.30133981 +C 2.69116718 3.19597951 1.38041895 -1.08765112 -3.76328261 -8.44055703 +C 0.77083944 1.17036104 3.50972646 5.27859381 0.26033076 5.42309249 +C 1.61652210 3.03394301 0.05548605 2.83861460 -0.10780816 1.10687899 +C 3.26974999 1.58533331 1.88258333 -1.59068970 4.95880432 -0.21465043 +C 0.64196880 2.43278657 2.72594035 -2.16861203 0.39489972 3.63793220 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.92320549 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -1.70624338 4.80131769 3.13472327 +C 2.77433331 1.88258333 2.27891663 0.01848360 -0.74219094 -0.30040263 +C 1.17490632 2.87170837 1.96332784 -0.65567011 0.07238693 -0.86054752 +C 0.79266665 1.08991663 1.88258333 3.67015744 -1.81423750 0.79132672 +C 2.07955246 2.90985035 3.17252227 2.55507124 0.07822646 -4.41214024 +C 0.00000000 2.57616656 1.08991663 -0.08128994 2.14613246 2.30058289 +C 3.33097544 1.46566494 0.36677363 -1.58064967 -6.58618119 -2.89578981 +C 1.42665180 0.37008896 0.16143959 -2.21985918 2.04454609 2.24224731 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-58.54807654 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -4.05627960 1.49125057 -0.42668819 +C 0.57481090 1.46092417 2.98373926 2.03271120 -11.11139917 -1.52458061 +C 0.89174998 2.67524993 0.89174998 -2.77586656 -0.66198530 -1.13098138 +C 2.67524993 0.89174998 0.89174998 -3.45994503 -0.55677985 0.84818001 +C 1.78349996 1.78349996 0.00000000 3.62700752 3.52071599 1.91855900 +C 0.99083336 0.09908333 1.78349996 12.26237768 3.04478278 3.62392848 +C 0.00000000 1.78349996 1.78349996 -5.44437116 2.66743672 -3.82306375 +C 2.67524993 2.67524993 2.67524993 -2.18563407 1.60597827 0.51464643 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.97197125 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 2.20576779 -2.26852186 -0.71805969 +C 1.84674711 3.47839182 2.70016312 1.57697043 -5.15036932 -2.01608580 +C 1.52704294 0.51508372 0.44971897 -1.50208375 -2.01263208 -3.78795975 +C 0.09908333 0.59450000 2.27891663 1.90510008 6.06206669 -2.73674031 +C 2.47708339 0.49541668 1.48624993 -0.78391193 -2.42219308 1.69857181 +C 0.99083336 1.78349996 1.78349996 -2.23771661 0.16879493 3.09232848 +C 2.97381591 2.34257306 2.75291330 -1.11594034 1.82755110 6.66537679 +C 1.78349996 1.78349996 0.00000000 -0.04818567 3.79530361 -2.19743154 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.74484013 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 3.36030524 3.59163594 -2.64142225 +C 1.66685863 1.42789057 1.73307137 -1.42158560 0.10157061 0.88419485 +C 2.64596124 2.47464646 2.26084204 2.63621366 -0.05665034 1.57268012 +C 2.54788350 0.25632063 1.05910097 0.51655890 -1.30386194 -0.69931591 +C 0.79266665 1.68441668 3.07158323 -1.93010731 -0.57866807 1.54636569 +C 1.68441668 2.57616656 0.59450000 -4.81679525 -0.95380513 2.53935861 +C 0.69358333 0.00000000 1.98166671 -3.57567242 -0.28996737 2.20502596 +C 2.60203968 1.72753809 0.06483003 5.23108276 -0.51025371 -5.40688706 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-50.14831353 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 5.17336007 -2.53651860 -1.44585487 +C 2.67524993 0.89174998 2.67524993 2.01927779 1.36100182 0.88440878 +C 2.47708339 3.36883337 1.68441668 -0.55431197 1.38914808 0.06955470 +C 0.57247687 1.51652014 2.00849488 -3.75555917 4.31075030 -1.30022464 +C 1.78349996 1.78349996 0.00000000 -1.41371181 -3.44224000 -0.74251713 +C 0.25516361 2.12554144 0.30606206 1.31781290 -1.34702980 1.57559899 +C 0.59450000 3.17066661 2.08074988 -0.86722962 -2.10505994 -1.05545880 +C 1.38238283 0.21072774 0.77833872 -1.91963819 2.36994813 2.01449298 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.18957975 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -2.21057107 -0.23551274 -5.29036975 +C 2.75292393 0.41543894 2.02468681 -2.62537857 -1.18436430 0.25883767 +C 2.97249986 2.97249986 1.08991663 0.10170340 2.39826925 0.75965026 +C 0.99083336 0.89174998 2.67524993 1.57376979 -4.05912169 2.68013798 +C 0.19816666 1.78349996 1.78349996 -2.91338210 0.79385375 0.09284156 +C 2.87341669 2.27891663 2.87341669 4.49152774 1.89591316 -0.01838796 +C 1.67304642 2.09895884 3.38097828 -1.99506488 -2.91265672 -0.00724270 +C 1.18900001 2.87341669 2.17983326 3.57739570 3.30361928 1.52453295 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-52.16309366 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 2.22101126 2.90783411 2.71721242 +C 1.46390347 3.53387276 3.39109467 -5.89954281 -0.64390042 -1.83479312 +C 2.97249986 2.47708339 0.59450000 1.64461674 -1.69991505 6.21633129 +C 1.92286268 0.47719953 2.16649051 -0.60566586 -3.18220648 -2.04976021 +C 0.19816666 1.68441668 1.78349996 2.37103597 3.38542703 -1.40015370 +C 2.83192696 1.47700087 3.21528617 3.02925876 -0.90559418 -7.44307416 +C 1.88258333 2.37800001 2.47708339 -4.02490471 2.25686619 -1.89276906 +C 0.94935872 0.82497202 0.87217245 1.26419066 -2.11851120 5.68700653 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-51.57034609 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -3.80452723 1.26777015 0.46228959 +C 0.40061122 3.03538451 1.87494256 -0.19027526 -3.31362082 1.87487428 +C 1.31962096 2.60715762 0.96958322 1.45154238 -3.46523304 -2.90120404 +C 2.26090008 0.94199052 2.78181739 -2.12656876 4.18220631 -0.39712287 +C 2.57202556 3.30122516 1.12552844 -0.70954915 2.75991654 0.55241379 +C 0.79266665 0.69358333 2.37800001 3.34572546 1.57082847 -0.04515464 +C 2.77433331 2.57616656 2.57616656 1.55498623 -3.93764723 0.50469830 +C 1.28808328 1.18900001 0.99083336 0.47866633 0.93577963 -0.05079442 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-49.26896508 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -5.77501652 -3.16965967 3.29206022 +C 0.09908333 1.88258333 0.89174998 4.89116573 2.26360962 5.91074441 +C 2.67524993 2.67524993 2.67524993 1.51829345 -0.87840413 2.92391419 +C 1.78349996 1.78349996 0.00000000 -1.37292709 -0.81091068 -3.65680025 +C 1.18900001 0.29725000 2.97249986 0.41910558 1.95544626 -3.94006366 +C 2.67524993 0.89174998 0.89174998 -0.77636501 0.11857109 -2.52714400 +C 0.76001761 2.04834177 2.36049224 -3.07928123 0.14390892 -3.60322053 +C 0.99083336 0.29725000 1.58533331 4.17502511 0.37743859 1.60050964 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-58.43615528 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 1.17558277 -0.32706621 3.57719405 +C 0.89174998 2.67524993 1.68441668 2.85012079 3.22480655 -12.00059155 +C 0.00000000 1.68441668 1.78349996 -1.07477978 1.30575511 1.79466247 +C 1.78349996 1.78349996 0.00000000 0.44035465 1.38506751 3.20023274 +C 0.89174998 0.89174998 2.67524993 -0.77866397 -0.26957853 5.87441844 +C 2.17983326 0.39633333 2.27891663 -4.36143562 -4.39657534 -7.99649415 +C 2.67524993 0.89174998 0.89174998 0.96109612 0.54669715 0.08734366 +C 2.67524993 2.67524993 2.67524993 0.78772504 -1.46910624 5.46323434 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-70.46061783 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -0.48171065 -3.30835475 -1.36787505 +C 0.89174998 2.67524993 0.89174998 -0.01442490 -2.89787510 -0.50077711 +C 1.78349996 0.00000000 1.78349996 -1.05425626 -4.19099961 2.21490213 +C 1.78349996 1.78349996 0.00000000 0.51650356 0.07887142 -0.66135067 +C 2.60672708 0.70676173 0.88282813 3.44276039 6.28547409 -1.64633899 +C 2.67524993 2.67524993 2.67524993 0.81545346 -2.38560127 -0.63852275 +C 0.89174998 0.89174998 2.67524993 1.18658058 -1.47565643 0.59125182 +C 0.10683768 1.51712395 1.65878498 -4.41090618 7.89414166 2.00871061 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.17856896 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 1.19054256 -2.73341784 1.53172526 +C 0.95551420 0.77006097 2.51712801 -2.55463732 3.90160354 10.46408270 +C 0.89174998 2.67524993 0.89174998 -0.12605064 -0.63228892 -0.92753126 +C 2.67524993 2.67524993 2.67524993 -0.40053501 -1.37744644 3.00128856 +C 3.37585077 1.47046791 2.17826547 1.72301135 6.51010547 -11.44975486 +C 1.78349996 1.78349996 0.00000000 -1.30688714 0.39736864 1.36421816 +C 2.67524993 0.89174998 0.89174998 -0.20754571 -0.59182107 1.30014798 +C 1.78349996 0.00000000 1.78349996 1.68210191 -5.47410337 -5.28417654 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.67629433 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 2.90260045 -4.38178974 3.00900723 +C 2.63778257 0.48358176 2.68615405 -4.13490512 -4.50091835 -4.38426435 +C 1.42183002 3.27221052 0.38925164 -1.38453147 -0.85620573 2.87041910 +C 0.29725000 2.87341669 1.88258333 0.18223294 -2.41577336 -3.39635965 +C 1.78349996 1.78349996 0.00000000 4.41390388 6.95230055 2.21760367 +C 2.08074988 2.57616656 2.27891663 -1.51701573 2.82580477 -2.06912856 +C 3.26974999 2.08074988 0.29725000 -0.24056415 0.70719827 3.24944235 +C 0.95300476 1.08451134 2.72107117 -0.22172081 1.66938360 -1.49671979 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-50.65661229 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 1.32194628 1.87575543 -3.91470083 +C 2.57616656 2.67524993 2.67524993 0.70658368 1.28820894 0.85115117 +C 2.67524993 0.89174998 0.89174998 4.52082454 0.08357652 5.46239095 +C 0.01699390 0.89986753 2.28241066 3.78353601 3.72948351 -0.22446730 +C 0.78480004 1.99750465 2.81356449 -9.27886863 0.77202004 -6.12005134 +C 1.78349996 0.00000000 1.78349996 -2.06752285 -1.80025887 -2.42539284 +C 1.50051339 0.32992204 0.18066047 -4.78794661 -4.82141959 1.60686503 +C 1.78349996 1.78349996 0.00000000 5.80144757 -1.12736597 4.76420517 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-51.00754654 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 3.22629957 0.24431743 0.69608165 +C 0.81841497 1.03086108 2.35426894 -3.37931521 2.43294421 -2.68578934 +C 0.19816666 2.27891663 1.68441668 0.76217493 -4.11381367 -0.42606342 +C 0.15810427 2.09258671 0.21750999 -0.62198948 7.24759612 3.76569782 +C 2.67524993 0.89174998 2.67524993 2.10704745 -2.90834148 0.96631328 +C 1.28808328 0.49541668 0.69358333 0.01954329 -0.78130285 2.58867360 +C 1.78349996 3.46791653 1.98166671 -0.89155794 1.73937963 -4.43504043 +C 1.78349996 1.78349996 0.00000000 -1.22220261 -3.86077940 -0.46987317 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-67.25958621 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -0.99878055 -2.46503718 -1.15369394 +C 2.67524993 2.67524993 2.67524993 -2.08886576 2.00159302 -2.19135062 +C 1.78349996 0.00000000 1.78349996 0.34419537 0.25710105 0.33649049 +C 0.89174998 0.89174998 2.67524993 1.13132754 -2.97600831 -2.34197177 +C 0.59611504 2.21996866 0.57376821 3.96830884 11.75995836 5.60611652 +C 1.78349996 1.78349996 0.00000000 1.56280210 -2.93157745 -2.15671671 +C 0.00000000 1.78349996 1.78349996 -1.69928061 -2.68673941 0.63064096 +C 2.67524993 0.89174998 0.89174998 -2.21970692 -2.95929008 1.27048507 +8 +Lattice="3.566999912261963 0.0 0.0 0.0 3.566999912261963 0.0 0.0 0.0 3.566999912261963" Properties=species:S:1:pos:R:3:forces:R:3 energy=-47.63016777 pbc="T T T" +C 0.00000000 0.00000000 0.00000000 -0.86456638 2.14473090 1.00277925 +C 0.09947798 1.41325122 0.02827128 2.66675876 -1.63146623 5.65653333 +C 0.54389590 2.47414066 2.74975754 -3.07974429 0.66041327 -0.41435943 +C 1.78349996 1.78349996 0.00000000 2.59717644 1.98098134 0.15225486 +C 2.67524993 2.08074988 2.27891663 -1.96735236 -1.10301356 0.14660930 +C 2.08125419 0.39647001 0.51708555 2.48405572 -1.87008243 1.74326305 +C 0.69358333 0.89174998 1.68441668 -0.32196230 -1.64781128 -4.00725863 +C 2.47708339 0.59450000 1.98166671 -1.51436559 1.46624799 -4.27982173 diff --git a/example/python_pkg/C_learn/DRAFFLE/learn.py b/example/python_pkg/C_learn/DRAFFLE/learn.py index f8bc336a..60bb90c7 100644 --- a/example/python_pkg/C_learn/DRAFFLE/learn.py +++ b/example/python_pkg/C_learn/DRAFFLE/learn.py @@ -131,6 +131,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct num_structures_old = 0 unrlxd_structures = [] rlxd_structures = [] + generator.init_seed(put=seed) # start the iterations for iter in range(200): @@ -138,8 +139,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct generator.generate( num_structures = 5, stoichiometry = { 'C': num_atoms }, - seed = seed*1000+iter, - method_ratio = {"void": 0.5, "rand": 0.001, "walk": 0.5, "grow": 0.0, "min": 1.0}, + method_ratio = {"void": 0.1, "rand": 0.01, "walk": 0.25, "grow": 0.25, "min": 1.0}, verbose = 0, ) diff --git a/example/python_pkg/C_learn/DRAFFLE/pca.ipynb b/example/python_pkg/C_learn/DRAFFLE/pca.ipynb index 714bf7be..49eb48f9 100644 --- a/example/python_pkg/C_learn/DRAFFLE/pca.ipynb +++ b/example/python_pkg/C_learn/DRAFFLE/pca.ipynb @@ -17,6 +17,7 @@ "from agox.databases import Database\n", "from agox.environments import Environment\n", "from agox.utils.graph_sorting import Analysis\n", + "from raffle.generator import raffle_generator\n", "\n", "import numpy as np\n", "from sklearn.decomposition import PCA\n", @@ -45,6 +46,8 @@ "## Set the plotting parameters\n", "seed = 0\n", "identifier = \"\"\n", + "output_directory_prefix = \"DOutput\"\n", + "plot_distinct = True\n", "# min_energy = -9.064090728759766" ] }, @@ -81,10 +84,18 @@ "metadata": {}, "outputs": [], "source": [ - "## Set the calculators\n", - "from chgnet.model import CHGNetCalculator\n", - "from ase.calculators.singlepoint import SinglePointCalculator\n", - "calc = CHGNetCalculator()" + "# return the index of the structure furthest away in the PCA space from the minimum energy structure\n", + "def get_furthest_structure_index(pcs, min_energy_index):\n", + " distances = np.linalg.norm(pcs - pcs[min_energy_index], axis=1)\n", + " furthest_index = np.argmax(distances)\n", + " return furthest_index\n", + "\n", + "# return the index of the structure furthest away from both the minimum energy structure and the furthest structure in the PCA space\n", + "def get_second_furthest_structure_index(pcs, min_energy_index, furthest_index):\n", + " distances = np.linalg.norm(pcs - pcs[min_energy_index], axis=1) + \\\n", + " np.linalg.norm(pcs - pcs[furthest_index], axis=1)\n", + " second_furthest_index = np.argmax(distances)\n", + " return second_furthest_index " ] }, { @@ -93,10 +104,10 @@ "metadata": {}, "outputs": [], "source": [ - "## Load the unrelaxed structures\n", - "unrlxd_structures = read(\"DOutput\"+identifier+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", - "for structure in unrlxd_structures:\n", - " structure.calc = calc" + "## Set the calculators\n", + "from chgnet.model import CHGNetCalculator\n", + "from ase.calculators.singlepoint import SinglePointCalculator\n", + "calc = CHGNetCalculator()" ] }, { @@ -105,10 +116,10 @@ "metadata": {}, "outputs": [], "source": [ - "## Load the relaxed structures\n", - "rlxd_structures = read(\"DOutput\"+identifier+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", - "for structure in rlxd_structures:\n", - " structure.calc = calc" + "# ## Load the unrelaxed structures\n", + "unrlxd_structures = read(output_directory_prefix+identifier+\"/unrlxd_structures_seed\"+str(seed)+\".xyz\", index=\":\")\n", + "# for structure in unrlxd_structures:\n", + "# structure.calc = calc" ] }, { @@ -117,24 +128,10 @@ "metadata": {}, "outputs": [], "source": [ - "# read energies from energies_unrlxd_seed0.txt and add to the respective structures using a SinglePointCalculator\n", - "# the file has the form \"index energy\"\n", - "filename = \"DOutput\"+identifier+\"/energies_unrlxd_seed\"+str(seed)+\".txt\"\n", - "with open(filename) as f:\n", - " for line in f:\n", - " index, energy = line.split()\n", - " index = int(index)\n", - " energy = float(energy)\n", - " unrlxd_structures[index].calc = SinglePointCalculator(unrlxd_structures[index], energy=energy * len(unrlxd_structures[index]))\n", - "\n", - "\n", - "filename = \"DOutput\"+identifier+\"/energies_rlxd_seed\"+str(seed)+\".txt\"\n", - "with open(filename) as f:\n", - " for line in f:\n", - " index, energy = line.split()\n", - " index = int(index)\n", - " energy = float(energy)\n", - " rlxd_structures[index].calc = SinglePointCalculator(rlxd_structures[index], energy=energy * len(rlxd_structures[index]))" + "# ## Load the relaxed structures\n", + "rlxd_structures = read(output_directory_prefix+identifier+\"/rlxd_structures_seed\"+str(seed)+\".xyz\", index=\":\")\n", + "# for structure in rlxd_structures:\n", + "# structure.calc = calc" ] }, { @@ -172,6 +169,22 @@ " print(\"Minimum energy per atom is not zero. Check the energy calculation.\")" ] }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# print the min, max, mean, and std of the relaxed energies\n", + "print(\"Relaxed energies per atom: min = {:.2f}, max = {:.2f}, mean = {:.2f}, std = {:.2f}\".format(\n", + " np.min(rlxd_delta_en_per_atom), np.max(rlxd_delta_en_per_atom), \n", + " np.mean(rlxd_delta_en_per_atom), np.std(rlxd_delta_en_per_atom)))\n", + "# plot in latex table format\n", + "print(\"Diamond search & {:.2f} & {:.2f} & {:.2f} & {:.2f} \\\\\\\\\".format(\n", + " np.min(rlxd_delta_en_per_atom), np.max(rlxd_delta_en_per_atom), \n", + " np.mean(rlxd_delta_en_per_atom), np.std(rlxd_delta_en_per_atom)))\n" + ] + }, { "cell_type": "code", "execution_count": null, @@ -229,7 +242,21 @@ "source": [ "## Get the index of the structure with the minimum energy\n", "min_energy_index = np.argmin(rlxd_delta_en_per_atom)\n", - "print(min_energy_index)" + "print(\"Minimum energy index: \", min_energy_index)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Get the index of the structure furthest away in the PCA space from the minimum energy structure\n", + "furthest_idx = get_furthest_structure_index(rlxd_X_reduced, min_energy_index)\n", + "## Get the index of the second furthest structure in the PCA space\n", + "second_furthest_idx = get_second_furthest_structure_index(rlxd_X_reduced, min_energy_index, furthest_idx)\n", + "print(\"Furthest structure index:\", furthest_idx)\n", + "print(\"Second furthest structure index:\", second_furthest_idx)" ] }, { @@ -250,8 +277,17 @@ "axes[0].scatter(unrlxd_X_reduced[:, 0], unrlxd_X_reduced[:, 1], c=unrlxd_delta_en_per_atom, cmap=\"viridis\", vmin = 0, vmax = max_en)\n", "axes[1].scatter(rlxd_X_reduced[:, 0], rlxd_X_reduced[:, 1], c=rlxd_delta_en_per_atom, cmap=\"viridis\", vmin = 0, vmax = max_en)\n", "\n", + "# distinct tag\n", + "if plot_distinct:\n", + " distinct_tag = \"_with_distinct\"\n", + "else:\n", + " distinct_tag = \"\"\n", + "\n", "## Add the minimum energy structures to the plot\n", "for ax in axes:\n", + " if ax == axes[1] and plot_distinct:\n", + " ax.scatter(rlxd_X_reduced[second_furthest_idx, 0], rlxd_X_reduced[second_furthest_idx, 1], s=200, edgecolor='lightblue', facecolor='none', linewidth=2, label='distinct 2')\n", + " ax.scatter(rlxd_X_reduced[furthest_idx, 0], rlxd_X_reduced[furthest_idx, 1], s=200, edgecolor='grey', facecolor='none', linewidth=2, label='distinct 1')\n", " ax.scatter(rlxd_X_reduced[min_energy_index, 0], rlxd_X_reduced[min_energy_index, 1], s=200, edgecolor='red', facecolor='none', linewidth=2, label='diamond')\n", " if ax == axes[1]:\n", " handles, labels = ax.get_legend_handles_labels()\n", @@ -264,7 +300,7 @@ "axes[1].set_title('Relaxed', fontsize=20)\n", "if rlxd_string == \"rlxd\":\n", " xlims = [-11, 8]\n", - " ylims = [-5, 6]\n", + " ylims = [-6, 6]\n", "else:\n", " xlims = [-5, 13]\n", " ylims = [-6.5, 13]\n", @@ -301,8 +337,219 @@ "cbar.set_label('Formation energy (eV/atom)', fontsize=20)\n", "\n", "## Save the figure\n", - "plt.savefig('C_RAFFLE'+identifier+'_pca_'+rlxd_string+'_fit_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')" + "plt.savefig('C_RAFFLE'+identifier+distinct_tag+'_pca_'+rlxd_string+'_fit_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "generator = raffle_generator()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "fingerprint_min_energy = generator.distributions.generate_fingerprint(rlxd_structures[min_energy_index])\n", + "fingerprint_furthest = generator.distributions.generate_fingerprint(rlxd_structures[furthest_idx])\n", + "fingerprint_second_furthest = generator.distributions.generate_fingerprint(rlxd_structures[second_furthest_idx])" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# Create a figure with 3 subplots side by side\n", + "fig, axes = plt.subplots(1, 3, figsize=(18, 5))\n", + "\n", + "# Plot for each n-body function (2-body, 3-body, 4-body)\n", + "for j in range(3):\n", + " # Calculate x-axis values\n", + " x = np.arange(generator.distributions.cutoff_min[j],\n", + " generator.distributions.cutoff_max[j] + generator.distributions.width[j],\n", + " generator.distributions.width[j])\n", + "\n", + " # Plot on the respective subplot\n", + " axes[j].plot(x, fingerprint_min_energy[j], label='diamond')\n", + " axes[j].plot(x, fingerprint_furthest[j], label='distinct 1')\n", + " axes[j].plot(x, fingerprint_second_furthest[j], label='distinct 2')\n", + "\n", + " # change line colours to be more distinct\n", + " axes[j].lines[0].set_color('black')\n", + " axes[j].lines[1].set_color('red')\n", + " # axes[j].set_title(f'{j+2}-body fingerprint')\n", + " axes[j].legend()\n", + "\n", + "axes[0].set_ylabel('Distribution function (arb. units)', fontsize=20)\n", + "axes[0].set_xlabel('Bond length (Å)', fontsize=20)\n", + "axes[1].set_xlabel('3-body angle (radians)', fontsize=20)\n", + "axes[2].set_xlabel('4-body angle (radians)', fontsize=20)\n", + "axes[0].set_xlim(0, 6)\n", + "axes[1].set_xlim(0, np.pi)\n", + "axes[2].set_xlim(0, np.pi)\n", + "\n", + "axes[0].set_ylim(0, None)\n", + "axes[1].set_ylim(0, 0.2)\n", + "axes[2].set_ylim(0, 0.1)\n", + "\n", + "# set the legend font size\n", + "for ax in axes:\n", + " for label in (ax.get_xticklabels() + ax.get_yticklabels()):\n", + " label.set_fontsize(16)\n", + " ax.legend(fontsize=16)\n", + "\n", + "# reduce number of ticks to five at most\n", + "axes[0].xaxis.set_major_locator(plt.MaxNLocator(3))\n", + "axes[0].yaxis.set_major_locator(plt.MaxNLocator(3))\n", + "\n", + "# set x ticks to 0, 1, 2, 3\n", + "axes[1].set_xticks([0, 1, 2, 3])\n", + "axes[2].set_xticks([0, 1, 2, 3])\n", + "axes[1].set_yticks([0, 0.1, 0.2])\n", + "axes[2].set_yticks([0, 0.05, 0.1])\n", + "\n", + "# have the ticks point intwards and on both sides\n", + "for ax in axes:\n", + " ax.tick_params(axis='both', which='major', direction='in', length=10, width=1)\n", + " ax.tick_params(axis='both', which='minor', direction='in', length=5, width=1)\n", + " ax.tick_params(axis='x', which='both', bottom=True, top=True)\n", + " ax.tick_params(axis='y', which='both', left=True, right=True)\n", + "\n", + "# add minor ticks to all axes\n", + "for ax in axes:\n", + " ax.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + " ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + "\n", + "plt.tight_layout()\n", + "\n", + "plt.savefig('C_RAFFLE'+identifier+distinct_tag+'_fingerprints_rlxd_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')\n", + "\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# Generate a violin plot for the rlxd_delta_en_per_atom\n", + "import seaborn as sns\n", + "fig, ax = plt.subplots(figsize=(8, 6))\n", + "sns.violinplot(data=rlxd_delta_en_per_atom, ax=ax, inner=\"quartile\", linewidth=1.25, color='lightblue', cut=0)\n", + "ax.set_ylabel('Formation energy (eV/atom)', fontsize=20)\n", + "ax.set_xlabel('RAFFLE Structures', fontsize=20)\n", + "ax.tick_params(axis='both', which='major', direction='in', length=10, width=1, labelsize=20)\n", + "ax.tick_params(axis='both', which='minor', direction='in', length=5, width=1)\n", + "ax.yaxis.set_major_locator(MultipleLocator(1))\n", + "ax.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + "ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + "plt.tight_layout()\n", + "plt.savefig('C_RAFFLE'+identifier+'_violin_rlxd_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')\n", + "plt.tight_layout()\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from raffle.generator import raffle_generator\n", + "\n", + "generator = raffle_generator()\n", + "generator.distributions.read_gdfs( output_directory_prefix+identifier+\"/gdfs_seed\"+str(seed)+\".txt\" )\n", + "descriptor = generator.get_descriptor()\n", + "\n", + "# Create a figure with 3 subplots side by side\n", + "fig, axes = plt.subplots(1, 3, figsize=(18, 5))\n", + "\n", + "# Plot for each n-body descriptor (2-body, 3-body, 4-body)\n", + "for j in range(3):\n", + " # Calculate x-axis values\n", + " x = np.arange(generator.distributions.cutoff_min[j],\n", + " generator.distributions.cutoff_max[j] + generator.distributions.width[j],\n", + " generator.distributions.width[j])\n", + "\n", + " # Plot on the respective subplot\n", + " for idx in range(len(descriptor[j])):\n", + " axes[j].plot(x, descriptor[j][idx,:],\n", + " color='black')\n", + "\n", + " # Set labels and title for each subplot\n", + " # axes[j].set_ylabel('Descriptor value')\n", + " # axes[j].set_title(f'{j+2}-body descriptor')\n", + "\n", + "# set the legend font size\n", + "for ax in axes:\n", + " for label in (ax.get_xticklabels() + ax.get_yticklabels()):\n", + " label.set_fontsize(16)\n", + "\n", + "axes[0].set_ylabel('Distribution function (arb. units)', fontsize=20)\n", + "axes[0].set_xlabel('Bond length (Å)', fontsize=20)\n", + "axes[1].set_xlabel('3-body angle (radians)', fontsize=20)\n", + "axes[2].set_xlabel('4-body angle (radians)', fontsize=20)\n", + "axes[0].set_xlim(0, 6)\n", + "axes[1].set_xlim(0, np.pi)\n", + "axes[2].set_xlim(0, np.pi)\n", + "\n", + "axes[0].set_ylim(0, None)\n", + "axes[1].set_ylim(0, 1.0)\n", + "axes[2].set_ylim(0, 1.0)\n", + "\n", + "# reduce number of ticks to five at most\n", + "axes[0].xaxis.set_major_locator(plt.MaxNLocator(3))\n", + "axes[0].yaxis.set_major_locator(plt.MaxNLocator(3))\n", + "\n", + "# set x ticks to 0, 1, 2, 3\n", + "axes[1].set_xticks([0, 1, 2, 3])\n", + "axes[2].set_xticks([0, 1, 2, 3])\n", + "# axes[1].set_yticks([0, 0.1, 0.2])\n", + "# axes[2].set_yticks([0, 0.05, 0.1])\n", + "\n", + "# have the ticks point intwards and on both sides\n", + "for ax in axes:\n", + " ax.tick_params(axis='both', which='major', direction='in', length=10, width=1)\n", + " ax.tick_params(axis='both', which='minor', direction='in', length=5, width=1)\n", + " ax.tick_params(axis='x', which='both', bottom=True, top=True)\n", + " ax.tick_params(axis='y', which='both', left=True, right=True)\n", + "\n", + "axes[1].yaxis.set_major_locator(MultipleLocator(0.5))\n", + "axes[2].yaxis.set_major_locator(MultipleLocator(0.5))\n", + "# add minor ticks to all axes\n", + "for ax in axes:\n", + " ax.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + " ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + " \n", + "\n", + "\n", + "# axes[0].set_xlabel('Distance (Å)')\n", + "# axes[1].set_xlabel('3-body angle (radians)')\n", + "# axes[2].set_xlabel('Improper dihedral angle (radians)')\n", + "# plt.tight_layout()\n", + "# plt.show()\n", + "\n", + "# get figures closer together\n", + "plt.subplots_adjust(wspace=0.1, hspace=0)\n", + "# remove labels for y axis for the second and third plots\n", + "\n", + "plt.savefig('C_RAFFLE'+identifier+'_gen_descriptor_rlxd_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')\n" ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] } ], "metadata": { @@ -321,7 +568,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.12.8" + "version": "3.12.2" } }, "nbformat": 4, diff --git a/example/python_pkg/C_learn/DRSS/pca.ipynb b/example/python_pkg/C_learn/DRSS/pca.ipynb index cbbefa15..5d92b98b 100644 --- a/example/python_pkg/C_learn/DRSS/pca.ipynb +++ b/example/python_pkg/C_learn/DRSS/pca.ipynb @@ -44,7 +44,8 @@ "source": [ "## Set the plotting parameters\n", "seed = 0\n", - "identifier = \"_VASP\"\n", + "identifier = \"\"\n", + "output_directory_prefix = \"DOutput\"\n", "# min_energy = -9.064090728759766" ] }, @@ -93,7 +94,7 @@ "outputs": [], "source": [ "## Load the unrelaxed structures\n", - "unrlxd_structures = read(\"DOutput\"+identifier+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", + "unrlxd_structures = read(output_directory_prefix+identifier+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", "# for structure in unrlxd_structures:\n", "# structure.calc = calc" ] @@ -105,7 +106,7 @@ "outputs": [], "source": [ "## Load the relaxed structures\n", - "rlxd_structures = read(\"DOutput\"+identifier+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", + "rlxd_structures = read(output_directory_prefix+identifier+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", "# for structure in rlxd_structures:\n", "# structure.calc = calc" ] @@ -273,7 +274,178 @@ "execution_count": null, "metadata": {}, "outputs": [], - "source": [] + "source": [ + "# get the DRAFFLE relaxed structures and energies\n", + "raffle_rlxd_structures = read(\"../DRAFFLE/DOutput/rlxd_structures_seed0.traj\", index=\":\")\n", + "raffle_energies_per_atom = [structure.get_potential_energy() / len(structure) for structure in raffle_rlxd_structures]\n", + "raffle_delta_en_per_atom = np.array(raffle_energies_per_atom) - min_energy" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import numpy as np\n", + "import pandas as pd\n", + "\n", + "# Ensure they are flat lists\n", + "rlxd_list = np.ravel(rlxd_delta_en_per_atom).tolist()\n", + "raffle_list = np.ravel(raffle_delta_en_per_atom).tolist()\n", + "\n", + "# # renormalise so that area under the curve is 1\n", + "# rlxd_list = rlxd_list / np.trapz(rlxd_list)\n", + "# raffle_list = raffle_list / np.trapz(raffle_list)\n", + "\n", + "# Combine and build DataFrame\n", + "df = pd.DataFrame({\n", + " 'Energy per atom': rlxd_list + raffle_list,\n", + " 'Source': ['RSS'] * len(rlxd_list) + ['RAFFLE'] * len(raffle_list)\n", + "})\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# Generate a violin plot for the rlxd_delta_en_per_atom\n", + "import seaborn as sns\n", + "fig, ax = plt.subplots(figsize=(6, 6))\n", + "sns.violinplot(\n", + " data=df,\n", + " x='Source', hue='Source', # Use 'Source' for x-axis to differentiate between RSS and RAFFLE\n", + " y='Energy per atom', ax=ax,\n", + " inner='quartile',\n", + " linewidth=1.25,\n", + " palette=['lightblue', 'lightgreen'],\n", + " cut=0,\n", + " legend=False,\n", + ")\n", + "\n", + "# ax.set_title('Relaxed Structures Energy Distribution', fontsize=20)\n", + "ax.set_ylabel('Formation energy (eV/atom)', fontsize=20)\n", + "ax.set_xlabel('')\n", + "ax.tick_params(axis='both', which='major', direction='in', length=10, width=1, labelsize=20)\n", + "ax.tick_params(axis='both', which='minor', direction='in', length=5, width=1)\n", + "ax.set_ylim(0.0)\n", + "ax.yaxis.set_major_locator(MultipleLocator(1))\n", + "ax.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + "ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + "plt.tight_layout()\n", + "plt.savefig('C_RSS'+identifier+'_violin_rlxd_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')\n", + "plt.tight_layout()\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import matplotlib.pyplot as plt\n", + "import seaborn as sns\n", + "import pandas as pd\n", + "\n", + "# Assume df is already defined with 'Energy per atom' and 'Source' columns\n", + "fig, (ax_kde, ax_rug_rss, ax_rug_raffle) = plt.subplots(\n", + " 3, 1, figsize=(6, 6), sharex=True, height_ratios=[6, 1, 1],\n", + " gridspec_kw={\"hspace\": 0.01}\n", + ")\n", + "\n", + "# KDE plot\n", + "for source, colour in zip(['RSS', 'RAFFLE'], ['royalblue', 'forestgreen']):\n", + " subset = df[df['Source'] == source]\n", + " if subset['Energy per atom'].std() > 0:\n", + " sns.kdeplot(\n", + " data=subset,\n", + " x='Energy per atom',\n", + " fill=True,\n", + " alpha=0.3,\n", + " linewidth=2,\n", + " color=colour,\n", + " ax=ax_kde,\n", + " label=source,\n", + " warn_singular=False,\n", + " common_norm=False,\n", + " # bw_method=1.0, # Use 'density' to normalise the area under the curve\n", + " bw_adjust=0.4, # Adjust bandwidth for smoother curves\n", + " )\n", + "\n", + "\n", + "# Rug plot\n", + "for source, colour, ax, in zip(['RSS', 'RAFFLE'], ['royalblue', 'forestgreen'], [ax_rug_rss, ax_rug_raffle]):\n", + " xvals = df[df['Source'] == source]['Energy per atom']\n", + " ax.plot(\n", + " xvals, [0]*len(xvals), # Y is categorical\n", + " marker='|', linestyle='None',\n", + " markersize=12, markeredgewidth=2,\n", + " color=colour, alpha=0.4\n", + " )\n", + " # Y-axis of rug plot as labels\n", + " # ax.set_yticks(['RSS', 'RAFFLE'])\n", + " # ax.set_yticklabels(['original', 'modified'], fontsize=20)\n", + " ax.tick_params(axis='x', which='major', direction='in', length=6, width=1, labelsize=16)\n", + " ax.tick_params(axis='y', which='major', length=0)\n", + " ax.set_ylim(-1, 1)\n", + " # move x-axis to y=0\n", + " ax.spines['bottom'].set_position(('data', 0))\n", + " # make x-axis thicker\n", + " ax.spines['bottom'].set_linewidth(1.25)\n", + " # make ticks on the x-axis thicker and have them above and below the axis\n", + " ax.tick_params(axis='x', which='major', direction='inout', length=10, width=1.25)\n", + " # remove borders\n", + " ax.spines['top'].set_visible(False)\n", + " ax.spines['left'].set_visible(False)\n", + " ax.spines['right'].set_visible(False)\n", + " # remove y-axis ticks\n", + " ax.yaxis.set_ticks([])\n", + " # set y-axis label\n", + " ax.set_ylabel(source, fontsize=16, rotation=0, labelpad=20, ha='right', va='center')\n", + "\n", + "ax.set_xlim(-0.24, 2.25)\n", + "\n", + "# Remove KDE x-axis label and set density label\n", + "ax_kde.set_xlabel('')\n", + "ax_kde.set_ylabel('Density', fontsize=20)\n", + "ax_kde.legend(title='', fontsize=16)\n", + "ax_kde.tick_params(axis='both', which='minor', direction='in', length=4, width=1, labelsize=16)\n", + "ax_kde.tick_params(axis='both', which='major', direction='in', length=8, width=1, labelsize=16)\n", + "ax_kde.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + "ax_kde.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + "ax_kde.yaxis.set_major_locator(MultipleLocator(1))\n", + "\n", + "# X-axis label at bottom only\n", + "ax_rug_raffle.set_xlabel('Formation energy (eV/atom)', fontsize=20)\n", + "for ax in [ax_rug_rss, ax_rug_raffle]:\n", + " ax.tick_params(axis='both', which='minor', direction='inout', length=8, width=1.5, labelsize=16)\n", + " ax.tick_params(axis='both', which='major', direction='inout', length=16, width=1.5, labelsize=16)\n", + "\n", + " # reduce spacing yaxis and yaxis label\n", + " ax.yaxis.set_label_coords(-0.02, 0.5) # Adjust y-axis label position\n", + "\n", + "\n", + "# add quartile lines to the KDE plot\n", + "for source, colour in zip(['RSS', 'RAFFLE'], ['royalblue', 'forestgreen']):\n", + " subset = df[df['Source'] == source]\n", + " q1 = subset['Energy per atom'].quantile(0.25)\n", + " q2 = subset['Energy per atom'].quantile(0.5)\n", + " q3 = subset['Energy per atom'].quantile(0.75)\n", + " \n", + " ax_kde.axvline(q1, color=colour, linestyle='--', linewidth=1.7, label=f'{source} Q1', dashes=(10, 3))\n", + " ax_kde.axvline(q2, color=colour, linestyle='-.', linewidth=1.7, label=f'{source} Q2')\n", + " ax_kde.axvline(q3, color=colour, linestyle=':', linewidth=1.7, label=f'{source} Q3')\n", + " # plot these only to the height of the rug at that point\n", + "\n", + "plt.tight_layout()\n", + "# Save the figure\n", + "plt.savefig('C'+identifier+'_kde_rug_rlxd_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')\n", + "\n", + "plt.show()\n" + ] } ], "metadata": { @@ -292,7 +464,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.12.8" + "version": "3.12.2" } }, "nbformat": 4, diff --git a/example/python_pkg/C_learn/Dgraphite_diamond/DOutput/energies_rlxd_seed0.txt b/example/python_pkg/C_learn/Dgraphite_diamond/DOutput/energies_rlxd_seed0.txt index 86c17d8c..d3dc8b9b 100644 --- a/example/python_pkg/C_learn/Dgraphite_diamond/DOutput/energies_rlxd_seed0.txt +++ b/example/python_pkg/C_learn/Dgraphite_diamond/DOutput/energies_rlxd_seed0.txt @@ -1,500 +1,500 @@ 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b/example/python_pkg/C_learn/Dgraphite_diamond/DOutput/unrlxd_structures_seed0.traj differ diff --git a/example/python_pkg/C_learn/Dgraphite_diamond/learn.py b/example/python_pkg/C_learn/Dgraphite_diamond/learn.py index 8c66793f..967f46cd 100644 --- a/example/python_pkg/C_learn/Dgraphite_diamond/learn.py +++ b/example/python_pkg/C_learn/Dgraphite_diamond/learn.py @@ -128,6 +128,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct num_structures_old = 0 unrlxd_structures = [] rlxd_structures = [] + generator.init_seed(put=seed) # loop over the hosts for host in hosts: # set the host @@ -140,8 +141,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct generator.generate( num_structures = 5, stoichiometry = { 'C': num_atoms }, - seed = seed*1000+iter, - method_ratio = {"void": 0.4, "rand": 0.001, "walk": 0.4, "grow": 0.2, "min": 1.0}, + method_ratio = {"void": 0.1, "rand": 0.01, "walk": 0.25, "grow": 0.25, "min": 0.1}, verbose = 0, ) diff --git a/example/python_pkg/C_learn/Dgraphite_diamond/pca.ipynb b/example/python_pkg/C_learn/Dgraphite_diamond/pca.ipynb index 2587bdd9..5702e38a 100644 --- a/example/python_pkg/C_learn/Dgraphite_diamond/pca.ipynb +++ b/example/python_pkg/C_learn/Dgraphite_diamond/pca.ipynb @@ -44,7 +44,8 @@ "source": [ "## Set the plotting parameters\n", "seed = 0\n", - "identifier = \"4\"\n", + "identifier = \"\"\n", + "output_directory_prefix = \"DOutput\"\n", "# min_energy = -9.064090728759766" ] }, @@ -65,10 +66,18 @@ "metadata": {}, "outputs": [], "source": [ - "## Set the calculators\n", - "from chgnet.model import CHGNetCalculator\n", - "from ase.calculators.singlepoint import SinglePointCalculator\n", - "calc = CHGNetCalculator()" + "# return the index of the structure furthest away in the PCA space from the minimum energy structure\n", + "def get_furthest_structure_index(pcs, min_energy_index):\n", + " distances = np.linalg.norm(pcs - pcs[min_energy_index], axis=1)\n", + " furthest_index = np.argmax(distances)\n", + " return furthest_index\n", + "\n", + "# return the index of the structure furthest away from both the minimum energy structure and the furthest structure in the PCA space\n", + "def get_second_furthest_structure_index(pcs, min_energy_index, furthest_index):\n", + " distances = np.linalg.norm(pcs - pcs[min_energy_index], axis=1) + \\\n", + " np.linalg.norm(pcs - pcs[furthest_index], axis=1)\n", + " second_furthest_index = np.argmax(distances)\n", + " return second_furthest_index " ] }, { @@ -77,10 +86,10 @@ "metadata": {}, "outputs": [], "source": [ - "## Load the unrelaxed structures\n", - "unrlxd_structures = read(\"DOutput\"+identifier+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", - "for structure in unrlxd_structures:\n", - " structure.calc = calc" + "## Set the calculators\n", + "from chgnet.model import CHGNetCalculator\n", + "from ase.calculators.singlepoint import SinglePointCalculator\n", + "calc = CHGNetCalculator()" ] }, { @@ -89,10 +98,10 @@ "metadata": {}, "outputs": [], "source": [ - "## Load the relaxed structures\n", - "rlxd_structures = read(\"DOutput\"+identifier+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", - "for structure in rlxd_structures:\n", - " structure.calc = calc" + "## Load the unrelaxed structures\n", + "unrlxd_structures = read(output_directory_prefix+identifier+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", + "# for structure in unrlxd_structures:\n", + "# structure.calc = calc" ] }, { @@ -101,24 +110,10 @@ "metadata": {}, "outputs": [], "source": [ - "# read energies from energies_unrlxd_seed0.txt and add to the respective structures using a SinglePointCalculator\n", - "# the file has the form \"index energy\"\n", - "filename = \"DOutput\"+identifier+\"/energies_unrlxd_seed\"+str(seed)+\".txt\"\n", - "with open(filename) as f:\n", - " for line in f:\n", - " index, energy = line.split()\n", - " index = int(index)\n", - " energy = float(energy)\n", - " unrlxd_structures[index].calc = SinglePointCalculator(unrlxd_structures[index], energy=energy * len(unrlxd_structures[index]))\n", - "\n", - "\n", - "filename = \"DOutput\"+identifier+\"/energies_rlxd_seed\"+str(seed)+\".txt\"\n", - "with open(filename) as f:\n", - " for line in f:\n", - " index, energy = line.split()\n", - " index = int(index)\n", - " energy = float(energy)\n", - " rlxd_structures[index].calc = SinglePointCalculator(rlxd_structures[index], energy=energy * len(rlxd_structures[index]))" + "## Load the relaxed structures\n", + "rlxd_structures = read(output_directory_prefix+identifier+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", + "# for structure in rlxd_structures:\n", + "# structure.calc = calc" ] }, { @@ -173,6 +168,22 @@ " print(\"Minimum energy per atom is not zero. Check the energy calculation.\")" ] }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# print the min, max, mean, and std of the relaxed energies\n", + "print(\"Relaxed energies per atom: min = {:.2f}, max = {:.2f}, mean = {:.2f}, std = {:.2f}\".format(\n", + " np.min(rlxd_delta_en_per_atom), np.max(rlxd_delta_en_per_atom), \n", + " np.mean(rlxd_delta_en_per_atom), np.std(rlxd_delta_en_per_atom)))\n", + "# plot in latex table format\n", + "print(\"Carbon search & {:.2f} & {:.2f} & {:.2f} & {:.2f} \\\\\\\\\".format(\n", + " np.min(rlxd_delta_en_per_atom), np.max(rlxd_delta_en_per_atom), \n", + " np.mean(rlxd_delta_en_per_atom), np.std(rlxd_delta_en_per_atom)))" + ] + }, { "cell_type": "code", "execution_count": null, @@ -270,6 +281,20 @@ "print(min_energy_index)" ] }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Get the index of the structure furthest away in the PCA space from the minimum energy structure\n", + "furthest_idx = get_furthest_structure_index(rlxd_X_reduced, min_energy_index)\n", + "## Get the index of the second furthest structure in the PCA space\n", + "second_furthest_idx = get_second_furthest_structure_index(rlxd_X_reduced, min_energy_index, furthest_idx)\n", + "print(\"Furthest structure index:\", furthest_idx)\n", + "print(\"Second furthest structure index:\", second_furthest_idx)" + ] + }, { "cell_type": "code", "execution_count": null, @@ -349,7 +374,109 @@ "metadata": {}, "outputs": [], "source": [ - "len(rlxd_structures)" + "# Generate a violin plot for the rlxd_delta_en_per_atom\n", + "import seaborn as sns\n", + "fig, ax = plt.subplots(figsize=(8, 6))\n", + "sns.violinplot(data=rlxd_delta_en_per_atom, ax=ax, inner=\"quartile\", linewidth=1.25, color='lightblue', cut=0)\n", + "ax.set_ylabel('Formation energy (eV/atom)', fontsize=20)\n", + "ax.set_xlabel('RAFFLE Structures', fontsize=20)\n", + "ax.tick_params(axis='both', which='major', direction='in', length=10, width=1, labelsize=20)\n", + "ax.tick_params(axis='both', which='minor', direction='in', length=5, width=1)\n", + "ax.yaxis.set_major_locator(MultipleLocator(1))\n", + "ax.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + "ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + "ax.set_ylim(0.0, None)\n", + "plt.tight_layout()\n", + "plt.savefig('C_RAFFLE'+identifier+'_graphite_diamond_violin_rlxd_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')\n", + "plt.tight_layout()\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from raffle.generator import raffle_generator\n", + "\n", + "generator = raffle_generator()\n", + "generator.distributions.read_gdfs( output_directory_prefix+identifier+\"/gdfs_seed\"+str(seed)+\".txt\" )\n", + "descriptor = generator.get_descriptor()\n", + "\n", + "# Create a figure with 3 subplots side by side\n", + "fig, axes = plt.subplots(1, 3, figsize=(18, 5))\n", + "\n", + "# Plot for each n-body descriptor (2-body, 3-body, 4-body)\n", + "for j in range(3):\n", + " # Calculate x-axis values\n", + " x = np.arange(generator.distributions.cutoff_min[j],\n", + " generator.distributions.cutoff_max[j] + generator.distributions.width[j],\n", + " generator.distributions.width[j])\n", + "\n", + " # Plot on the respective subplot\n", + " for idx in range(len(descriptor[j])):\n", + " axes[j].plot(x, descriptor[j][idx,:],\n", + " color='black')\n", + "\n", + " # Set labels and title for each subplot\n", + " # axes[j].set_ylabel('Descriptor value')\n", + " # axes[j].set_title(f'{j+2}-body descriptor')\n", + "\n", + "# set the legend font size\n", + "for ax in axes:\n", + " for label in (ax.get_xticklabels() + ax.get_yticklabels()):\n", + " label.set_fontsize(16)\n", + "\n", + "axes[0].set_ylabel('Distribution function (arb. units)', fontsize=20)\n", + "axes[0].set_xlabel('Bond length (Å)', fontsize=20)\n", + "axes[1].set_xlabel('3-body angle (radians)', fontsize=20)\n", + "axes[2].set_xlabel('4-body angle (radians)', fontsize=20)\n", + "axes[0].set_xlim(0, 6)\n", + "axes[1].set_xlim(0, np.pi)\n", + "axes[2].set_xlim(0, np.pi)\n", + "\n", + "axes[0].set_ylim(0, None)\n", + "axes[1].set_ylim(0, 1.0)\n", + "axes[2].set_ylim(0, 1.0)\n", + "\n", + "# reduce number of ticks to five at most\n", + "axes[0].xaxis.set_major_locator(plt.MaxNLocator(3))\n", + "axes[0].yaxis.set_major_locator(plt.MaxNLocator(3))\n", + "\n", + "# set x ticks to 0, 1, 2, 3\n", + "axes[1].set_xticks([0, 1, 2, 3])\n", + "axes[2].set_xticks([0, 1, 2, 3])\n", + "# axes[1].set_yticks([0, 0.1, 0.2])\n", + "# axes[2].set_yticks([0, 0.05, 0.1])\n", + "\n", + "# have the ticks point intwards and on both sides\n", + "for ax in axes:\n", + " ax.tick_params(axis='both', which='major', direction='in', length=10, width=1)\n", + " ax.tick_params(axis='both', which='minor', direction='in', length=5, width=1)\n", + " ax.tick_params(axis='x', which='both', bottom=True, top=True)\n", + " ax.tick_params(axis='y', which='both', left=True, right=True)\n", + "\n", + "axes[1].yaxis.set_major_locator(MultipleLocator(0.5))\n", + "axes[2].yaxis.set_major_locator(MultipleLocator(0.5))\n", + "# add minor ticks to all axes\n", + "for ax in axes:\n", + " ax.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + " ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + " \n", + "\n", + "\n", + "# axes[0].set_xlabel('Distance (Å)')\n", + "# axes[1].set_xlabel('3-body angle (radians)')\n", + "# axes[2].set_xlabel('Improper dihedral angle (radians)')\n", + "# plt.tight_layout()\n", + "# plt.show()\n", + "\n", + "# get figures closer together\n", + "plt.subplots_adjust(wspace=0.1, hspace=0)\n", + "# remove labels for y axis for the second and third plots\n", + "\n", + "plt.savefig('C_RAFFLE'+identifier+'_graphite_diamond_gen_descriptor_rlxd_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')\n" ] }, { @@ -362,7 +489,7 @@ ], "metadata": { "kernelspec": { - "display_name": "raffle_env", + "display_name": "Python 3", "language": "python", "name": "python3" }, @@ -376,7 +503,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.12.8" + "version": "3.12.2" } }, "nbformat": 4, diff --git a/example/python_pkg/C_learn/Dgraphite_stacking/learn.py b/example/python_pkg/C_learn/Dgraphite_stacking/learn.py new file mode 100644 index 00000000..1f4c91f1 --- /dev/null +++ b/example/python_pkg/C_learn/Dgraphite_stacking/learn.py @@ -0,0 +1,239 @@ +from chgnet.model import CHGNetCalculator +from ase.calculators.singlepoint import SinglePointCalculator +from raffle.generator import raffle_generator +from ase import build, Atoms +from ase.optimize import FIRE +from ase.io import write +import numpy as np +import os +from joblib import Parallel, delayed + +import logging +logging.basicConfig(level=logging.DEBUG) + +# Function to relax a structure +def process_structure(i, atoms, num_structures_old, calc_params, optimise_structure, iteration, calc): + # Check if the structure has already been processed + if i < num_structures_old: + return None, None, None + + # calc = Vasp(**calc_params, label=f"struct{i}", directory=f"iteration{iteration}/struct{i}/", txt=f"stdout{i}.o") + inew = i - num_structures_old + atoms.calc = calc + + # Calculate and save the initial energy per atom + energy_unrlxd = atoms.get_potential_energy() / len(atoms) + print(f"Initial energy per atom: {energy_unrlxd}") + + # Optimise the structure if requested + if optimise_structure: + optimizer = FIRE(atoms, trajectory = f"traje{inew}.traj", logfile=f"optimisation{inew}.log") + try: + optimizer.run(fmax=0.05, steps=100) + except Exception as e: + print(f"Optimisation failed: {e}") + return None, None, None + + # Save the optimised structure and its energy per atom + energy_rlxd = atoms.get_potential_energy() / len(atoms) + + # Get the distance matrix + distances = atoms.get_all_distances(mic=True) + + # Set self-distances (diagonal entries) to infinity to ignore them + np.fill_diagonal(distances, np.inf) + + # Check if the minimum non-self distance is below 1.5 + if distances.min() < 1.0: + print(f"Distance too small: {atoms.get_all_distances(mic=True).min()}") + return None, None, None + + if abs(energy_rlxd - energy_unrlxd) > 10.0: + print(f"Energy difference too large: {energy_rlxd} vs {energy_unrlxd}") + return None, None, None + + return atoms, energy_unrlxd, energy_rlxd + + +if __name__ == "__main__": + + # set up the calculator + calc_params = {} + calc = CHGNetCalculator() + + + cell = [ + [1.22799768, -2.12695438, 0.00000000], + [1.22799768, 2.12695438, 0.00000000], + [0.00000000, 0.00000000, 7.31932291] + ] + host = Atoms('C', positions=[(0, 0, 0)], cell=cell, pbc=True, calculator=calc) + + + # set the parameters for the generator + optimise_structure = True + mass = 12.011 + num_atoms = 7 + + + seed = 0 + energies_rlxd_filename = f"energies_rlxd_seed{seed}.txt" + energies_unrlxd_filename = f"energies_unrlxd_seed{seed}.txt" + generator = raffle_generator() + generator.distributions.set_history_len(10) + generator.distributions.set_element_energies( + { + 'C': 0.0 + } + ) + + # set energy scale + generator.distributions.set_kBT(0.2) + + # set the distribution function widths (2-body, 3-body, 4-body) + generator.distributions.set_width([0.025, np.pi/200.0, np.pi/200.0]) + + # set the initial database + initial_database = [Atoms('C', positions=[(0, 0, 0)], cell=[8, 8, 8], pbc=True)] + initial_database[0].calc = calc + generator.distributions.create(initial_database) + + # set the host + generator.set_host(host) + + # check if the energies file exists, if not create it + if os.path.exists(energies_rlxd_filename): + with open(energies_rlxd_filename, "w") as energy_file: + pass + else: + open(energies_rlxd_filename, "w").close() + + if os.path.exists(energies_unrlxd_filename): + with open(energies_unrlxd_filename, "w") as energy_file: + pass + else: + open(energies_unrlxd_filename, "w").close() + + # initialise the number of structures generated + num_structures_old = 0 + unrlxd_structures = [] + rlxd_structures = [] + # start the iterations + generator.init_seed(put=seed) + generator.set_method_ratio_default({"void": 0.1, "rand": 0.01, "walk": 0.25, "grow": 0.25, "min": 1.0}) + for iter in range(200): + + # generate the structures + generator.generate( + num_structures = 5, + stoichiometry = { 'C': 3 }, + verbose = 1, + ) + + # print the number of structures generated + print("Total number of structures generated: ", generator.num_structures) + generated_structures = generator.get_structures(calc) + num_structures_new = len(generated_structures) + + # check if directory iteration[iter] exists, if not create it + iterdir = f"iteration{iter}/" + if not os.path.exists(iterdir): + os.makedirs(iterdir) + generator.print_settings(iterdir+"generator_settings.txt") + + # set up list of energies + energy_unrlxd = np.zeros(num_structures_new - num_structures_old) + energy_rlxd = np.zeros(num_structures_new - num_structures_old) + for i in range(num_structures_new - num_structures_old): + write(iterdir+f"POSCAR_unrlxd_{i}", generated_structures[num_structures_old + i]) + print(f"Structure {i} energy per atom: {generated_structures[num_structures_old + i].get_potential_energy() / len(generated_structures[num_structures_old + i])}") + unrlxd_structures.append(generated_structures[num_structures_old + i].copy()) + unrlxd_structures[-1].calc = SinglePointCalculator( + generated_structures[num_structures_old + i], + energy=generated_structures[num_structures_old + i].get_potential_energy(), + forces=generated_structures[num_structures_old + i].get_forces() + ) + + # Start parallel execution + print("Starting parallel execution") + results = Parallel(n_jobs=5)( + delayed(process_structure)(i, generated_structures[i].copy(), num_structures_old, calc_params, optimise_structure, iteration=seed, calc=calc) + for i in range(num_structures_old, num_structures_new) + ) + + # Wait for all futures to complete + for j, result in enumerate(results): + generated_structures[num_structures_old + j], energy_unrlxd[j], energy_rlxd[j] = result + if generated_structures[num_structures_old + j] is None: + print("Structure failed the checks") + continue + rlxd_structures.append(generated_structures[num_structures_old + j].copy()) + rlxd_structures[-1].calc = SinglePointCalculator( + generated_structures[j+num_structures_old], + energy=generated_structures[num_structures_old + j].get_potential_energy(), + forces=generated_structures[num_structures_old + j].get_forces() + ) + print("All futures completed") + + # Remove structures that failed the checks + for j, atoms in reversed(list(enumerate(generated_structures))): + if atoms is None: + energy_unrlxd = np.delete(energy_unrlxd, j-num_structures_old) + energy_rlxd = np.delete(energy_rlxd, j-num_structures_old) + del generated_structures[j] + del unrlxd_structures[j] + del rlxd_structures[j] + generator.remove_structure(j) + num_structures_new = len(generated_structures) + + # write the structures to files + for i in range(num_structures_new - num_structures_old): + write(iterdir+f"POSCAR_{i}", generated_structures[num_structures_old + i]) + print(f"Structure {i} energy per atom: {energy_rlxd[i]}") + # append energy per atom to the 'energies_unrlxd_filename' file + with open(energies_unrlxd_filename, "a") as energy_file: + energy_file.write(f"{i+num_structures_old} {energy_unrlxd[i]}\n") + # append energy per atom to the 'energies_rlxd_filename' file + with open(energies_rlxd_filename, "a") as energy_file: + energy_file.write(f"{i+num_structures_old} {energy_rlxd[i]}\n") + + # update the distribution functions + print("Updating distributions") + generator.distributions.update(generated_structures[num_structures_old:], from_host=False, deallocate_systems=False) + print("deltas", generator.distributions.history_deltas) + if generator.distributions.is_converged(threshold=1e-3): + print("Convergence reached") + + # print the new distribution functions to a file + print("Printing distributions") + generator.distributions.write_dfs(iterdir+"distributions.txt") + generator.distributions.write_2body(iterdir+"df2.txt") + generator.distributions.write_3body(iterdir+"df3.txt") + generator.distributions.write_4body(iterdir+"df4.txt") + generator.distributions.deallocate_systems() + + # update the number of structures generated + num_structures_old = num_structures_new + + # Write the final distribution functions to a file + generator.distributions.write_gdfs(f"gdfs_seed{seed}.txt") + + # Read energies from the file + with open(energies_rlxd_filename, "r") as energy_file: + energies = energy_file.readlines() + + # Parse and sort the energies + energies = [line.strip().split() for line in energies] + energies = sorted(energies, key=lambda x: float(x[1])) + + # Write the sorted energies back to the file + with open(f"sorted_{energies_rlxd_filename}", "w") as energy_file: + for entry in energies: + energy_file.write(f"{int(entry[0])} {float(entry[1])}\n") + + # Write the structures to files + write(f"unrlxd_structures_seed{seed}.traj", unrlxd_structures) + write(f"rlxd_structures_seed{seed}.traj", rlxd_structures) + print("All generated and relaxed structures written") + + print("Learning complete") diff --git a/example/python_pkg/MoS2_learn/DRAFFLE/DOutput/energies_rlxd_seed0.txt b/example/python_pkg/MoS2_learn/DRAFFLE/DOutput/energies_rlxd_seed0.txt index 206d528b..af72e826 100644 --- a/example/python_pkg/MoS2_learn/DRAFFLE/DOutput/energies_rlxd_seed0.txt +++ b/example/python_pkg/MoS2_learn/DRAFFLE/DOutput/energies_rlxd_seed0.txt @@ -1,1000 +1,999 @@ -0 -6.792280673980713 -1 -6.794041156768799 -2 -6.70339822769165 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b/example/python_pkg/MoS2_learn/DRAFFLE/DOutput_VASP/rlxd_structures_seed0.xyz new file mode 100644 index 00000000..7ab6bed4 --- /dev/null +++ b/example/python_pkg/MoS2_learn/DRAFFLE/DOutput_VASP/rlxd_structures_seed0.xyz @@ -0,0 +1,1600 @@ +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.78379004 pbc="T T T" +Mo 0.27178592 -0.21133147 0.90078690 0.00798431 -0.00754178 -0.00036702 +Mo 1.92840066 0.69544276 4.90457840 -0.00049931 0.00321185 0.00106937 +S 1.65004299 1.00704502 7.21733230 -0.00943541 0.00460526 -0.00717251 +S 0.97507556 -0.27662002 8.53496243 -0.00549876 0.00440032 -0.00242487 +S 1.86391129 0.71038885 12.49539296 0.00836387 -0.00815980 0.00099972 +S 0.34082546 -0.22657966 3.39616474 -0.00091471 0.00348415 0.00789532 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.0890279 pbc="T T T" +Mo -0.16792197 -0.15190724 -0.12335011 -0.00496329 -0.00066086 -0.01321604 +Mo 1.42032667 0.76755160 10.78614325 0.00026726 0.00045250 0.01720126 +S 1.41041210 2.60747109 7.34359546 0.01095518 0.00206266 0.01062818 +S 1.41859273 -2.91623530 9.29338107 0.00139605 0.00015320 -0.01952093 +S 3.02619251 -1.99213874 3.31945469 -0.00305263 -0.00144754 -0.00529010 +S 1.42815228 0.76926221 1.37000057 -0.00460256 -0.00055996 0.01019762 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.08900088 pbc="T T T" +Mo 0.68792359 0.62270355 -0.93125265 -0.00018375 -0.00369076 0.01938792 +Mo 2.28553447 -0.30839641 9.98117666 0.00170866 0.00894464 -0.01762356 +S 0.68324276 -3.04949452 2.51181013 0.00593536 -0.01173693 -0.00355761 +S 3.88137610 0.61094442 8.48745614 0.00143036 0.00744248 -0.00555935 +S 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-1.43620914 -0.30657606 0.00882950 -0.01186952 -0.01215341 +Mo 2.33548238 0.39823386 10.60115257 -0.00236675 0.00907404 0.01305464 +S 3.93340434 1.31833439 9.10696324 -0.00414012 0.00334040 -0.00005256 +S -0.86977001 0.40587156 1.18773374 -0.00114608 0.00144435 -0.00189218 +S 3.94612368 1.31616662 7.15768997 -0.01728939 0.00146238 0.00765594 +S -0.88224609 0.40886926 3.13688594 0.01611285 -0.00345164 -0.00661243 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.35205491000001 pbc="T T T" +Mo -0.12859386 -0.45646703 -0.07755027 -0.00155785 -0.01182736 -0.01558257 +Mo 1.45778962 -1.37775936 9.00704285 0.00157693 0.00831981 0.04022921 +S 1.46635375 -1.37574790 11.46666166 -0.00082672 -0.01345053 0.05152506 +S 1.45705615 2.30946602 7.52791867 0.00630387 -0.02629172 -0.09409956 +S 1.46669514 -1.37686036 1.47644852 -0.00202907 -0.00717042 0.02010198 +S 1.48159105 0.11117880 4.53570074 -0.00346717 0.05042023 -0.00217412 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.54494261 pbc="T T T" +Mo 0.28158072 -0.32794869 0.66008682 0.00605543 0.00139176 0.00390222 +Mo 1.81137695 0.35636307 4.64594534 -0.00139114 -0.00647040 0.00004679 +S 1.87640685 0.60156099 2.23812144 0.00524979 0.00217803 0.00280025 +S 1.87731751 0.59427334 12.20837644 0.00660363 0.00123170 0.00540496 +S 1.97202145 0.77438555 6.76746601 0.00223682 -0.00118749 -0.00695941 +S 1.67418333 1.77756304 8.34918719 -0.01875453 0.00285639 -0.00519481 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.781867389999995 pbc="T T T" +Mo -1.25969888 -0.62506791 -0.12681493 -0.01059159 0.00989668 -0.00102797 +Mo 1.88207925 1.28283519 8.97088597 -0.00493209 -0.01292444 -0.00252947 +S 0.33741665 -1.54918723 1.37856975 -0.01045635 0.01116649 -0.00335111 +S 2.21938741 1.19724396 6.65240681 0.01955089 0.00111545 0.00040831 +S 1.46216481 -0.03711441 5.33521231 0.01033967 0.00677077 0.00012730 +S 1.88016857 -0.55226071 10.47935900 -0.00391053 -0.01602495 0.00637294 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.63853752 pbc="T T T" +Mo -0.39971851 -0.66484804 -0.66395488 0.00850700 -0.00015502 0.00034785 +Mo 1.20670277 2.09782639 9.19110820 -0.01015487 0.00068226 0.00921484 +S 1.20751770 -1.58544496 7.66293656 0.00058819 0.00453577 -0.01884259 +S 2.81244956 1.18124300 5.72346490 -0.00822162 -0.00399946 0.01000373 +S 1.20145927 0.25658947 10.80471293 -0.00496221 -0.00359161 -0.00220746 +S 1.19446492 -1.58592482 0.87298377 0.01424351 0.00252806 0.00148363 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.01036514 pbc="T T T" +Mo 0.01724864 0.05776397 -0.78441589 0.00264195 0.00142175 0.00363809 +Mo 1.61311574 0.97909529 2.87328987 0.00267561 0.00138982 -0.01821996 +S 1.61193797 -0.86334339 1.04199745 0.00326176 0.00180167 0.00045228 +S 1.61292438 -0.86282148 4.37153326 0.00355116 0.00190993 0.00445247 +S 0.21185389 0.17128007 7.53329111 -0.01594649 -0.00854148 -0.00343884 +S 1.61198200 -0.86328493 10.81430523 0.00381601 0.00201832 0.01311596 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.87907765 pbc="T T T" +Mo 0.05980607 -0.35882977 -0.75620020 0.00055423 -0.00645359 -0.00567376 +Mo 1.65375180 -1.31304185 8.31909463 -0.00377258 -0.00004492 0.00140976 +S 1.65177706 0.52550937 6.75399696 -0.00171478 0.00032252 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Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.12895274 pbc="T T T" +Mo -0.13127936 0.17294593 1.34925322 0.00678916 0.00063644 0.00259970 +Mo 1.53608306 1.24347081 5.15271663 -0.00768084 0.00013457 -0.01622334 +S 3.12931476 0.31049310 6.59850808 -0.00719392 0.00086682 0.01103082 +S -0.05909724 0.29453275 8.53451911 -0.00950359 0.00072893 0.01177167 +S 1.45939913 -0.77009316 3.01657199 0.00704018 -0.00103221 -0.00574335 +S 1.46275447 -0.74747261 12.92570819 0.01054900 -0.00133455 -0.00343549 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.541616669999996 pbc="T T T" +Mo 0.35050566 -0.21893464 0.35983285 0.00526089 0.00251778 0.01413864 +Mo 2.10730628 -1.05576692 7.05936271 -0.00510157 -0.00258325 -0.01387305 +S 1.94561269 0.70208512 1.91299831 0.00355083 0.00070710 0.01661490 +S 0.51242463 -0.13469873 5.50589618 -0.00297898 -0.00234463 -0.01447730 +S 2.10699910 0.78571218 8.61204597 -0.00728720 -0.00270682 -0.01738325 +S 1.94546986 -1.13997358 11.90710643 0.00655603 0.00440981 0.01498006 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.740365749999995 pbc="T T T" +Mo -0.35147204 -0.08526284 -0.89865967 -0.00407293 0.00300106 0.00027656 +Mo 1.21091747 -0.98806443 8.20359971 -0.00232865 0.00172499 0.00698216 +S 1.21443645 0.85139441 6.63913088 -0.00202374 0.00159065 -0.00464693 +S 2.80743042 -0.06829091 9.78877158 -0.00225229 0.00170881 -0.00281016 +S 2.60776834 0.06518511 3.67501906 0.01530285 -0.01133192 0.00029858 +S 1.24250690 -1.00543917 0.58568011 -0.00462524 0.00330640 -0.00010020 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.44839759 pbc="T T T" +Mo 0.05347620 0.26100745 -0.59312908 0.00415530 -0.00346091 0.01052234 +Mo 1.65750185 1.17385430 8.50402610 0.00256747 -0.00177848 -0.01911420 +S 1.65691198 -0.66768504 7.03761430 0.00231085 -0.00113231 0.06645068 +S 1.64812494 1.18216398 0.96463073 0.00448683 -0.00368213 -0.01648975 +S 0.17823354 0.16977096 4.05951055 -0.01813161 0.01385471 -0.00051601 +S 1.64839946 1.18195390 10.95782333 0.00461116 -0.00380089 -0.04085307 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.38836254 pbc="T T T" +Mo -0.22639040 -0.18238485 -0.24419984 -0.00271276 -0.00601478 -0.01317839 +Mo 2.96430644 -0.18250570 9.66800334 0.00064154 0.00330431 0.00667260 +S 1.25547707 0.61505665 4.68774591 0.00816869 0.01071833 0.01083789 +S 1.36990611 -1.10262300 8.13429899 -0.00645524 -0.00866280 0.00770398 +S 1.36857492 -1.10332806 1.28906820 -0.00088599 -0.00083335 0.00166747 +S 1.36883039 -1.10346785 11.26252940 0.00124376 0.00148829 -0.01370354 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.00615646 pbc="T T T" +Mo -0.01490150 -0.12338919 -0.87190261 0.00337352 -0.00512364 -0.01217448 +Mo 1.57450371 0.62663392 5.58218157 0.01118344 0.00985858 0.01134863 +S 1.57998649 -1.04481495 0.68011430 0.00059516 -0.00266330 -0.01107323 +S 1.58050367 -1.04427884 10.67546561 -0.00413959 -0.00456718 -0.01146211 +S -0.01940009 -0.29456582 7.13480966 -0.01168801 0.00546758 0.01164990 +S 3.16937257 -0.29341335 4.03026016 0.00067549 -0.00297203 0.01171129 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.011982659999994 pbc="T T T" +Mo 0.05246023 0.09986130 -0.00209324 0.00259693 0.00277361 0.00208858 +Mo 1.64752654 1.02009800 3.65182035 0.00170393 0.00288904 -0.00188411 +S 1.73208241 1.17229930 8.42235718 -0.01138820 -0.01439660 0.00539215 +S 1.64742276 -0.82188036 5.15287921 0.00187772 0.00336239 -0.01004129 +S 1.64699942 -0.82185043 1.82695400 0.00215181 0.00224528 -0.00152736 +S 1.64725879 -0.82119164 11.59808426 0.00305782 0.00312627 0.00597204 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.30773513 pbc="T T T" +Mo 0.62989032 -0.58783103 -0.37747294 0.00856539 0.01284872 0.00159940 +Mo 0.89206584 -2.54049547 1.93738215 0.00613028 -0.00636918 -0.00678419 +S 0.88153157 -0.68718735 3.45866355 0.00575963 -0.00772681 -0.00621729 +S -0.10552031 0.59949676 6.45474318 -0.01567883 -0.00289033 0.00825595 +S 2.24204602 0.32085690 11.18744772 0.00890530 0.01379755 -0.00314783 +S 0.70242738 -0.77503548 7.74643755 -0.01368177 -0.00965995 0.00629395 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.58876654 pbc="T T T" +Mo -0.38144512 0.50143148 -1.35045618 -0.00992868 0.00773648 -0.00285604 +Mo 1.17969267 -0.39201450 7.76326447 0.01131762 -0.00524147 0.00306741 +S 1.16837868 1.46506246 4.35490944 0.00741387 -0.01250438 0.00587751 +S 2.77204784 -1.30998876 6.29485548 0.01032650 -0.00426926 -0.00977939 +S 1.21187366 -0.41771949 10.18474454 -0.00565261 0.00162821 0.00001652 +S 1.21493563 -0.42078462 0.19774638 -0.01347669 0.01265042 0.00367400 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.31412106 pbc="T T T" +Mo 0.05820251 0.03494176 -0.30367849 -0.00525879 -0.00117224 0.00555522 +Mo 1.89551489 -0.74492086 10.48206497 0.00776239 0.00363456 -0.01567633 +S 0.28130451 0.16485122 8.94785344 0.00628044 0.00418339 -0.00069807 +S 1.43655720 -1.00397853 5.55248111 -0.00546549 -0.00399825 0.00885652 +S 0.62683239 0.37032108 4.25876082 0.00035103 -0.00068255 0.00963170 +S 1.67080751 -0.87568213 1.21942196 -0.00366958 -0.00196492 -0.00766904 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.35135333 pbc="T T T" +Mo -0.26651089 -0.01005646 -0.21093774 0.00026467 -0.00635155 -0.00129471 +Mo 1.33293430 -0.95036391 8.86862727 -0.01577404 -0.00156419 -0.00278147 +S 1.17548230 0.74873246 4.39421482 0.02054068 0.02042205 -0.00249610 +S 1.32881424 -0.93038081 11.33253469 0.00026047 -0.00782780 -0.04475199 +S 1.32864438 -0.93008031 1.34219907 -0.00148210 -0.00781262 -0.01254509 +S 2.92930870 -0.02916474 7.38817446 -0.00380968 0.00313411 0.06386936 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.16958925 pbc="T T T" +Mo -0.11869510 0.08520528 0.48014570 -0.00124605 -0.01426822 0.01086217 +Mo 2.27074309 -1.29909007 2.56325590 0.00675540 0.00805099 -0.00887380 +S 1.52940842 0.97579510 12.05642779 -0.00415734 -0.00446897 0.01532580 +S 2.85762900 0.19032379 9.07721840 -0.00629706 0.00729125 -0.00957718 +S 0.72811440 -0.40904569 4.09895038 0.00195375 0.00531448 -0.00943020 +S 1.61305164 0.91006890 7.83723253 0.00299131 -0.00191954 0.00169321 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.125676 pbc="T T T" +Mo -0.53297114 0.08337903 0.61726158 -0.00675775 0.00377729 -0.00663073 +Mo 1.85574431 -1.30077024 2.67153277 -0.00716608 0.00390089 0.00462560 +S 1.37740397 -0.24952821 7.23598505 0.01669058 -0.00934775 0.08494181 +S 1.38011425 -0.24711690 9.16362241 0.01657921 -0.00930232 -0.07879963 +S 1.90579033 2.35075968 4.19523927 -0.00983004 0.00591919 0.00069248 +S 1.11585997 0.97622336 12.19324123 -0.00951591 0.00505270 -0.00482953 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.4540892 pbc="T T T" +Mo -0.36182187 0.73268181 0.06189845 -0.00478455 0.00169391 0.04866710 +Mo 1.22473900 -0.18466970 4.06584888 -0.00490476 0.00140984 -0.04582851 +S 2.81970238 -1.10557717 5.53096257 0.00073426 0.00019690 0.06690928 +S 1.23327645 -0.18821573 1.61241732 -0.00334661 0.00102901 -0.04536573 +S 2.73071593 0.77116539 8.50691567 0.01529675 -0.00514734 0.00132649 +S 1.23342769 -0.18828651 11.60520100 -0.00299509 0.00081768 -0.02570862 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.47908203 pbc="T T T" +Mo 0.05503197 -0.37358427 0.25700050 0.00062141 0.00946727 -0.01132719 +Mo 1.65065435 -0.37420037 2.33190213 -0.00063985 -0.00750164 0.00123514 +S 1.65274302 -0.90152410 7.35385007 0.00009900 0.00211959 -0.00681682 +S 1.65280943 1.86364628 8.63902394 -0.00056376 0.00265380 -0.01460377 +S 1.64978766 -1.35852565 11.82550426 0.00236548 -0.00194849 0.01638718 +S 1.65088222 1.40518417 3.86534183 -0.00188229 -0.00479053 0.01512545 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.52622056 pbc="T T T" +Mo -0.17458056 0.62041217 -0.28144565 -0.00440514 0.01845341 -0.00022676 +Mo 0.19356500 -0.52570255 6.26826293 0.00440109 -0.01843827 0.00011550 +S 1.42072830 -0.29984647 1.27043414 -0.00423196 0.01836082 0.00061305 +S 1.42002179 1.54115456 11.26666334 -0.00444325 0.01848720 -0.00066300 +S 1.78892199 -1.44651099 4.71639686 0.00431637 -0.01852718 -0.00075739 +S 1.78829494 0.39459004 7.82013155 0.00436289 -0.01833598 0.00091859 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.99759129 pbc="T T T" +Mo 0.07142220 -0.03514964 -0.87241690 -0.00125648 0.00282385 -0.00632849 +Mo 0.77538152 -1.47130263 5.65574454 0.00012167 0.00090425 0.00772332 +S 1.66691847 -0.95565315 0.67931017 0.00204981 -0.00013720 -0.00482292 +S 0.77578758 0.37064052 7.20777645 -0.00235840 -0.00073093 -0.00211056 +S 0.77592578 0.37086173 4.10414692 -0.00319284 -0.00241641 0.00318328 +S 1.66659579 -0.95568586 10.67544009 0.00463624 -0.00044356 0.00235538 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.45994056000001 pbc="T T T" +Mo -0.08389092 -0.00409475 -0.55935598 -0.00097122 0.00280887 0.00748158 +Mo 0.70196449 -1.39072369 1.51337073 -0.00238048 -0.00057420 -0.01032266 +S 1.56683104 -0.89314141 11.00695796 -0.00888980 -0.00089888 -0.00609247 +S 1.67501009 1.76307851 6.13086873 0.00473512 -0.00224453 0.00807941 +S 0.75249827 0.48464582 3.04210067 0.00235989 0.00114482 -0.00609420 +S 0.87039963 0.38556313 7.41605970 0.00514649 -0.00023608 0.00694834 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.3868527 pbc="T T T" +Mo 0.02609955 -0.08010118 0.28097510 0.00119052 -0.00240187 -0.01369729 +Mo 0.02638124 -0.08007232 3.46839320 0.00057045 -0.00290301 -0.01137094 +S 1.62117774 0.84066986 11.84703930 0.00010681 -0.00113237 0.00303694 +S 1.62151434 0.84075243 5.00164554 -0.00021601 -0.00206629 0.00446433 +S 1.66383278 -1.20291287 8.39340788 -0.00480089 0.01563684 0.01125006 +S 1.62101008 0.84127471 1.87444222 0.00314913 -0.00713330 0.00631689 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.88714456 pbc="T T T" +Mo -0.16732731 -0.00896925 0.79647035 -0.00139722 0.01648923 -0.00282619 +Mo 0.60882213 -1.41251744 2.89877212 0.00252340 0.01839737 0.00079250 +S 1.69853001 -1.79890629 7.40643019 -0.00109504 -0.03472702 0.01469805 +S 1.49372562 -0.88935684 12.35710172 -0.00394163 0.01459709 -0.00192852 +S 2.13711632 -0.52525048 4.43747377 0.00463702 0.01914200 0.00025603 +S 3.29138464 0.96760205 9.32027344 -0.00072654 -0.03389868 -0.01099186 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.99360879 pbc="T T T" +Mo 0.04229386 0.30174373 0.06419486 0.00020327 0.01927615 0.00062816 +Mo 1.58808076 1.76279342 6.61853107 -0.00020150 -0.01931393 -0.00157659 +S 1.58810622 -0.07971214 5.06700844 -0.00019455 -0.01894007 0.00050765 +S 1.63732694 1.22291138 11.61255732 0.00019417 0.01926842 0.00037264 +S 1.63733751 1.22285733 1.61579736 0.00019812 0.01925092 0.00079710 +S 1.58811462 -0.07973855 8.16989278 -0.00019951 -0.01954150 -0.00072896 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.38903138 pbc="T T T" +Mo 0.10319183 -0.13927343 -0.31061413 0.00085934 -0.00270629 -0.00489520 +Mo 0.10345141 -0.13968271 2.87750799 0.00010214 -0.00228871 -0.01424842 +S 1.69845823 0.78121296 4.41152826 0.00056583 -0.00205894 -0.01146138 +S 1.69832085 0.78156665 1.28339618 0.00021884 -0.00269953 0.00421952 +S 1.72193035 -1.21322554 7.81310228 -0.00285751 0.01233592 0.00855769 +S 1.69815370 0.78173145 11.25501973 0.00111137 -0.00258244 0.01782780 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.998331619999995 pbc="T T T" +Mo 0.03065775 -0.22602191 0.00000000 0.00147637 -0.01588534 -0.00000000 +Mo 1.64732809 -1.60576682 6.55000019 -0.00029130 0.01464087 -0.00000000 +S 1.62576277 0.69419092 11.54805137 -0.00031557 -0.01658823 0.00010779 +S 1.64735376 2.07783936 8.10197890 -0.00027696 0.01721046 0.00105179 +S 1.64735376 2.07783936 4.99802148 -0.00027696 0.01721046 -0.00105179 +S 1.62576277 0.69419092 1.55194940 -0.00031557 -0.01658823 -0.00010779 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.45631950999999 pbc="T T T" +Mo -0.14106906 0.13419405 0.01196192 0.00371997 0.01174993 0.01162991 +Mo 0.66238606 -1.24545168 2.08379646 -0.01116165 -0.00130030 -0.01054822 +S 0.72678853 1.35634583 7.19069179 0.00806656 -0.00830378 -0.00957424 +S 1.39778980 1.02204589 11.58232974 0.00029184 0.00494952 0.01568013 +S 3.11439513 -0.02183841 8.47031455 0.00893195 -0.00941664 -0.01101651 +S 2.20609031 -0.35528971 3.61726222 -0.00984868 0.00232127 0.00382892 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.87817726 pbc="T T T" +Mo -0.93819033 -0.12618585 -1.83273761 -0.01321171 -0.00227349 0.00348736 +Mo 2.16234429 -1.99165341 7.24814182 0.00359113 -0.00330812 0.00361402 +S 0.53676199 -1.08857487 3.74977756 0.01287508 0.01268239 0.00578221 +S 2.15513915 -0.15195609 8.82580829 0.00575405 -0.00381336 -0.00252841 +S 2.15654056 1.68873188 5.68448868 0.00531797 -0.00065628 -0.01528092 +S 0.66199110 0.79612471 -0.30960457 -0.01432653 -0.00263114 0.00492574 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.01140078 pbc="T T T" +Mo 0.05268875 0.09965681 0.00346170 0.00235064 0.00315411 0.00850014 +Mo 1.64710685 1.01986219 9.45004945 0.00245946 0.00326406 -0.00073019 +S 1.64761385 -0.82134665 1.50213944 0.00173014 0.00248946 0.00770964 +S 1.73256038 1.17345381 4.66861664 -0.01129973 -0.01444490 -0.00268346 +S 1.64691690 -0.82204834 7.95014385 0.00240302 0.00254313 -0.00994923 +S 1.64686342 -0.82224163 11.27559044 0.00235647 0.00299415 -0.00284689 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.35255111 pbc="T T T" +Mo 0.26903158 -0.10194415 0.63888233 0.00666965 0.00014778 -0.01362209 +Mo 1.87775798 -1.02807721 4.66107995 0.01206251 0.00345661 0.03636198 +S 1.86309274 -1.02279128 12.18517751 0.00881467 0.00060803 0.02589284 +S 2.05679816 0.83478252 9.13542338 -0.02421601 -0.00304950 0.00116326 +S 1.86366320 -1.02291543 2.19431530 0.00434105 -0.00041531 0.06370850 +S 0.28259716 -0.10755410 6.14422792 -0.00767188 -0.00074761 -0.11350448 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.97293544 pbc="T T T" +Mo -0.19142439 -0.15316294 0.08212878 0.00096758 -0.00677940 -0.00683868 +Mo 2.99442713 -0.15694662 9.96580239 -0.00264571 -0.00394033 0.01396605 +S -0.20590479 1.67497754 6.52558681 0.01140681 0.01039401 0.00694761 +S 1.40486080 0.76865014 1.61973629 -0.01136191 -0.00683750 0.00583282 +S 1.40159213 0.76527712 11.60344109 -0.00150914 0.00730832 -0.00439473 +S 1.39729051 -1.07967437 8.44535598 0.00314237 -0.00014510 -0.01551307 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.359747500000005 pbc="T T T" +Mo 0.76266935 -0.48858757 -1.14578291 0.00782950 -0.00551623 -0.01166958 +Mo 0.78023812 1.33438323 7.93333948 -0.00488920 0.00241283 0.02141146 +S 2.55476155 0.33218833 3.45547514 -0.02583844 0.01215389 0.00205134 +S 2.35721841 -1.40922285 10.39881767 0.00776633 -0.00533296 0.01391841 +S 2.35681590 -1.40877762 0.40888276 0.00674628 -0.00511706 0.01229976 +S 0.77931072 -0.50768739 6.45080077 0.00838554 0.00139953 -0.03801140 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.38642531 pbc="T T T" +Mo -0.02647921 -0.12759890 0.31665418 -0.00254218 -0.00254589 -0.00505398 +Mo -0.02604960 -0.12793818 3.50457958 -0.00361911 -0.00176908 -0.00482382 +S 1.56913935 -1.04885959 5.03839985 -0.00390649 -0.00107586 -0.00755128 +S 1.56855204 -1.04844937 11.88257137 -0.00254461 -0.00201619 0.01091509 +S 1.56888496 -1.04846398 1.91053960 -0.00240790 -0.00279580 0.00189997 +S 1.35345251 0.65806023 8.44526311 0.01502029 0.01020282 0.00461401 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.99662294 pbc="T T T" +Mo 0.21317103 0.08531248 -0.20343650 0.01394421 0.00780227 0.00164160 +Mo 2.12173427 -0.40183995 6.35442217 -0.01398504 -0.00766452 0.00266351 +S 0.52616258 -1.32319575 7.90632772 -0.01383700 -0.00765275 -0.00378079 +S 2.12130759 1.43947265 4.80266068 -0.01395110 -0.00810123 -0.00221835 +S 1.80835872 -0.83562292 1.34839605 0.01432503 0.00785296 0.00116956 +S 1.80849704 -0.83559737 11.34477415 0.01350391 0.00776326 0.00052448 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.91379932 pbc="T T T" +Mo 0.41010936 -0.07615961 0.40461436 0.00323035 0.00000365 -0.01664749 +Mo 0.39855260 -0.06502858 3.61856789 0.00341717 -0.00127854 0.00996121 +S 1.99614511 0.85376368 5.16859466 0.00442602 -0.00205729 -0.00671093 +S 1.38248038 -0.54809873 8.44896060 -0.01304283 0.00047180 0.00788479 +S 2.00236740 -0.99455581 1.96612352 -0.00010036 0.00191685 0.00393920 +S 2.00599508 -0.99796594 11.94504486 0.00206965 0.00094353 0.00157321 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.589523789999994 pbc="T T T" +Mo -0.01076422 -0.46511940 0.40853811 0.00033123 -0.00503566 -0.00838138 +Mo 3.18114655 1.35856281 4.39225945 0.00181096 -0.00543870 0.00517140 +S 1.58665984 0.43466760 5.86051600 -0.00504747 0.00829659 -0.00078176 +S 1.58653119 0.42423525 7.79973402 0.00064017 0.01051798 0.01333306 +S 1.58495670 -1.38461090 11.96039919 -0.00671531 -0.01289218 -0.00595030 +S 1.58337200 -1.38769638 1.97284439 0.00898042 0.00455197 -0.00339103 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.935780969999996 pbc="T T T" +Mo -0.21070143 -0.15471144 -0.79878989 0.01099369 -0.00621671 0.00244680 +Mo 1.46696929 -1.12503002 8.30122039 -0.00358476 0.00084282 -0.00683156 +S 1.37874357 0.76945965 0.70912120 0.01147456 -0.00629649 0.00301136 +S 1.47534161 0.71108859 6.73355792 -0.00562834 0.00279206 0.01546733 +S 1.51051915 0.68707394 4.80041664 -0.00877138 0.00827322 -0.01252677 +S 3.07097383 -0.20951231 9.87641768 -0.00448377 0.00060511 -0.00156716 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.106888590000004 pbc="T T T" +Mo -0.03055106 -0.05654072 -0.40562579 -0.01471809 0.00283340 -0.00715651 +Mo 0.75852847 -1.42805408 1.64512015 -0.00021866 -0.01318351 -0.00182152 +S 0.80705373 0.44882058 3.16577802 0.00487449 -0.01859182 0.02015209 +S 1.45352456 0.07440751 6.22943618 0.00952915 0.01139237 -0.10812293 +S 1.45672731 0.06952215 8.15292499 0.01534449 0.00731844 0.11012460 +S 1.62033545 -0.95226942 11.17339472 -0.01481138 0.01023111 -0.01317572 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.98998663 pbc="T T T" +Mo 0.28698591 -0.25885627 -0.87126605 0.01693271 -0.00891856 -0.00174704 +Mo 1.02249644 1.54122652 5.67907448 -0.01692770 0.00881922 0.00189616 +S 1.88200254 -1.17967625 10.67762888 0.01729679 -0.00879826 -0.00009322 +S 1.02239213 -0.30064066 4.12786829 -0.01636246 0.00931440 -0.00124384 +S 1.88203767 -1.17968258 0.67968658 0.01654221 -0.00877579 0.00213703 +S 1.02252976 -0.30051350 7.23037306 -0.01748156 0.00835898 -0.00094909 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.38695968 pbc="T T T" +Mo 0.02806761 0.12666963 0.29654666 0.00041901 0.00288415 -0.01608694 +Mo 0.02843626 0.12707473 3.48068932 -0.00003363 0.00265452 0.01246892 +S 1.65331965 1.26537745 8.40631893 -0.00319325 -0.01561989 0.01013122 +S 1.62342403 -0.79386614 5.01387038 0.00060857 0.00310837 0.00588365 +S 1.62319140 -0.79422170 1.88890879 0.00111383 0.00354479 -0.00285701 +S 1.62293617 -0.79435300 11.86366747 0.00108547 0.00342805 -0.00953985 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.93686505 pbc="T T T" +Mo -0.00436806 0.45818306 -0.92075939 0.00150192 0.00092052 -0.00388551 +Mo 1.57040062 -0.47973985 8.17578804 0.00259121 0.00219795 0.00168277 +S 1.56920084 1.36096470 6.66704208 0.00262974 0.00237752 -0.00035798 +S 1.59323299 1.38082935 0.64695421 0.00080193 0.00218520 0.00355287 +S 1.59339329 -0.46013175 10.60420974 -0.00133335 -0.00323307 0.00215826 +S 0.01098779 -1.37203155 2.58142103 -0.00619145 -0.00444811 -0.00315042 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.44847906 pbc="T T T" +Mo -1.10470568 -0.21011714 1.17320820 -0.00113141 0.00399783 -0.01171654 +Mo 3.68420826 0.72979192 5.17804437 -0.00883126 -0.01133903 0.02151908 +S 0.49053812 0.71105451 2.72294025 -0.00155448 0.00357699 0.04068411 +S 0.49029720 0.71016292 12.71451763 -0.00070547 0.00464415 0.03403905 +S 2.09087612 1.65290226 6.64525099 -0.00854077 -0.01143530 -0.07958276 +S 1.95899335 -0.26728492 9.62303574 0.02076339 0.01055536 -0.00494294 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.98927431999999 pbc="T T T" +Mo 0.03319282 -0.06183676 -1.02307816 0.00060640 0.00400771 -0.00175668 +Mo 1.62822919 1.96111981 5.53945598 0.00021355 -0.00385270 0.01285277 +S 1.62825900 -1.72245660 7.09141591 -0.00052923 -0.00401726 -0.01409969 +S 1.62821853 0.85915364 0.52849413 0.00001608 0.00349651 -0.00022936 +S 1.62825387 -1.72246266 3.98841874 -0.00030716 -0.00361206 -0.00511115 +S 1.62822174 0.85914638 10.52529469 0.00000035 0.00397781 0.00834411 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.27273646 pbc="T T T" +Mo 0.04784876 0.22888915 -1.03405075 -0.00018193 0.01161469 -0.01028444 +Mo 1.67685445 1.48228039 5.44148488 0.00064359 -0.00553243 0.01049438 +S 1.64274006 1.15041377 0.51818840 0.00089981 0.00864747 -0.01223557 +S 1.64285952 1.14949846 10.51294688 0.00061362 0.00836781 -0.00748597 +S 1.67701286 -0.36000074 3.88841717 -0.00189346 -0.01298155 0.00919771 +S 1.67682251 -2.20067726 6.99512051 -0.00008164 -0.01011598 0.01031388 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.27338691 pbc="T T T" +Mo 0.02031447 -0.17447515 -0.89157671 0.00889077 -0.00686175 -0.00514190 +Mo 1.81752815 0.45225363 5.60325027 -0.01011809 -0.00975417 0.00369763 +S 1.61575518 0.74664830 10.65589791 0.00308195 -0.00666557 -0.00751890 +S 1.81705432 -1.38999377 7.15654416 -0.00326053 0.01268240 0.01084066 +S 1.61536644 0.74624298 0.66099438 0.00379771 -0.00884734 -0.00396297 +S 0.22231204 -0.46974861 4.04990005 -0.00239182 0.01944642 0.00208548 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.45831863 pbc="T T T" +Mo 0.02740643 -0.00805674 -0.84316969 0.00597460 -0.00793534 0.00404426 +Mo 0.82677051 -1.39242652 1.22781002 0.00414725 0.00155677 -0.00953330 +S 1.48979684 0.17253020 7.18740518 -0.00739864 0.00911792 -0.00056676 +S 0.88200244 0.48190266 2.75743483 -0.00497352 -0.00089126 0.00313958 +S 1.67482509 -0.89719971 10.72346329 0.00580225 -0.01077237 0.00078276 +S 2.29194219 1.55058695 5.90694889 -0.00355194 0.00892428 0.00213346 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.01140079 pbc="T T T" +Mo 0.05268875 0.09965681 0.00346168 0.00235063 0.00315411 0.00850026 +Mo 1.64710685 1.01986219 9.45004946 0.00245946 0.00326405 -0.00073032 +S 1.64761385 -0.82134665 1.50213942 0.00173014 0.00248946 0.00770965 +S 1.73256038 1.17345381 4.66861662 -0.01129973 -0.01444490 -0.00268343 +S 1.64691690 -0.82204834 7.95014387 0.00240303 0.00254313 -0.00994927 +S 1.64686342 -0.82224164 11.27559044 0.00235647 0.00299415 -0.00284688 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.984110259999994 pbc="T T T" +Mo 0.06369901 0.03375968 -0.15777791 0.00391373 0.00853155 0.00064471 +Mo 0.73876723 -0.03614826 6.39652965 -0.00387517 -0.00852325 -0.01316761 +S 1.65866181 -0.88702764 11.39134489 0.00323771 0.00783896 0.00034903 +S 2.33395036 0.88470375 4.84505300 -0.00460569 -0.00828265 0.00612800 +S 1.65857476 -0.88718920 1.39309946 0.00422995 0.00941907 0.00064040 +S 2.33373991 0.88474550 7.94711671 -0.00290052 -0.00898368 0.00540549 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.054684030000004 pbc="T T T" +Mo -0.55284361 -0.27081510 0.56008968 -0.00080330 -0.00270994 0.02605775 +Mo 2.61327186 -2.11989614 4.55016150 0.00729675 0.00228932 0.02322353 +S -0.53676571 1.57286353 10.24943582 -0.01729371 -0.00124790 -0.03276260 +S 2.61217599 1.56323893 6.10839746 0.00761404 0.00303875 -0.03467192 +S 2.61336694 -0.27801275 2.95775606 0.00616037 0.00112024 -0.00427179 +S 1.04499077 -1.19113722 12.19111489 -0.00297416 -0.00249047 0.02242502 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.35546543 pbc="T T T" +Mo 0.03993619 -0.58112578 0.30456368 0.00051715 -0.00767373 0.00014534 +Mo 1.63578050 -1.50081060 4.32589796 -0.00016860 -0.00843332 -0.00074940 +S 1.64293036 0.05033506 8.80032340 -0.00120844 0.04244234 0.00209923 +S 1.63571240 2.18484727 5.80995080 -0.00018491 -0.01071564 0.01161975 +S 1.63493974 -1.50089439 1.85935604 0.00051136 -0.00774851 -0.00865057 +S 1.63491972 -1.50130440 11.84990971 0.00053343 -0.00787114 -0.00446437 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.348586309999995 pbc="T T T" +Mo 0.31416792 -0.38353420 -0.12713011 -0.00280239 0.00806195 -0.01005887 +Mo 0.32192961 1.48124155 3.89364150 -0.01343132 0.01136295 0.01475233 +S 1.75021539 0.80285226 8.36588739 0.02134552 -0.03414388 0.00330303 +S 1.90972619 -1.30486384 1.42870548 -0.00183691 0.00716630 0.05453590 +S 0.32345958 -0.36089810 5.37502318 0.00233938 -0.00433281 -0.08152118 +S 1.90942590 -1.30561246 11.41929617 -0.00561427 0.01188549 0.01898878 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.47431253999999 pbc="T T T" +Mo -0.24160361 0.08808523 -0.72628043 -0.00828430 0.00296109 0.00528389 +Mo 0.55480865 -1.29386019 1.34734822 -0.00686607 0.00383981 0.00147568 +S 2.16826483 1.73655021 6.21822670 0.01686409 -0.00571905 0.00635428 +S 1.40749994 -0.80091735 10.84126433 -0.01067845 0.00126899 -0.00582410 +S 2.96578844 0.35526659 7.49885752 0.01678372 -0.00566016 -0.00727349 +S 0.60839910 0.57945126 2.88021281 -0.00781898 0.00330932 -0.00001625 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.46685971000001 pbc="T T T" +Mo -0.18288316 -0.16875183 -1.54036390 -0.00392686 -0.00396525 0.00923684 +Mo 2.21216766 1.21284083 9.48649692 -0.00680174 0.00178911 -0.00220150 +S 2.15653178 -0.66108023 7.95547365 -0.00985038 -0.00099437 0.00387271 +S 1.11809382 0.63356076 4.70657816 0.01068291 0.00167621 -0.00714201 +S 1.35671884 0.72033670 -0.00745893 -0.00322427 -0.00163572 0.00373896 +S 1.91539360 -0.74788182 3.41771875 0.01312035 0.00313002 -0.00750499 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.9945118 pbc="T T T" +Mo 0.19854634 0.21212327 -0.16266829 0.00936094 0.00797062 0.00704143 +Mo 2.52202324 -0.86410058 6.37947601 -0.00955196 -0.00824445 -0.01190250 +S 1.79410802 1.13297368 11.38608306 0.00977827 0.00841207 -0.00448245 +S 0.92740418 0.05634730 7.93070157 -0.01158379 -0.00764208 0.00638906 +S 1.79425591 1.13308473 1.38901318 0.00928527 0.00793868 -0.00594970 +S 0.92691442 0.05638799 4.82738019 -0.00728873 -0.00843485 0.00890416 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.57999836 pbc="T T T" +Mo 0.70232786 -0.08368217 1.07304687 0.01005544 -0.00065069 -0.00018747 +Mo 0.73741817 -1.92788360 5.06873662 -0.01056070 -0.00070539 -0.00588834 +S 2.29766767 0.83711902 2.64334087 0.01576234 -0.00031537 0.00348074 +S 2.29673426 0.83725507 12.62695577 0.00560864 -0.00068668 0.00969704 +S 0.75095540 -0.08915274 8.47838444 -0.01045147 0.00294448 -0.01674761 +S 0.74036578 -0.08663632 6.53805885 -0.01041425 -0.00058635 0.00964564 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.45994056000001 pbc="T T T" +Mo -0.08389093 -0.00409475 -0.55935598 -0.00097123 0.00280887 0.00748159 +Mo 0.70196449 -1.39072369 1.51337073 -0.00238048 -0.00057421 -0.01032265 +S 0.87039963 0.38556312 7.41605970 0.00514650 -0.00023608 0.00694833 +S 1.56683104 -0.89314141 11.00695795 -0.00888979 -0.00089887 -0.00609247 +S 1.67501009 1.76307851 6.13086873 0.00473512 -0.00224453 0.00807940 +S 0.75249827 0.48464582 3.04210067 0.00235989 0.00114482 -0.00609420 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.35023952 pbc="T T T" +Mo 0.03625949 0.57335294 0.48962924 -0.00348280 0.00510102 -0.00083739 +Mo 1.61513008 1.49268370 4.50725077 0.00041938 0.00934575 -0.00103931 +S 1.63182085 1.49381535 12.03618604 -0.00387498 0.00595816 0.01699124 +S 1.61488337 -2.19381017 5.98647732 0.00100035 0.00761056 -0.02672376 +S 1.63145756 1.49322265 2.04657418 -0.00341208 0.00509976 0.01217772 +S 1.54513628 -0.09664356 8.98388376 0.00935013 -0.03311525 -0.00056850 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.740072100000006 pbc="T T T" +Mo 0.33342545 -0.20611918 -0.34033817 0.00679978 -0.01303483 -0.00431920 +Mo 1.95621037 -1.18963505 3.65660751 -0.00757031 0.00373263 -0.00681037 +S 1.88301501 2.29027331 8.17309756 0.00763588 0.01544939 0.00993500 +S 0.36255852 -0.26812303 2.07169632 -0.00657209 0.00162171 0.00680630 +S 1.92777440 -1.12846115 11.27536516 0.00849610 -0.01182619 -0.00700965 +S 1.95847878 0.65507564 5.22120306 -0.00878935 0.00405728 0.00139793 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.58990149 pbc="T T T" +Mo -0.14987149 -0.12576074 -0.95043004 0.00044369 -0.00153399 -0.00715185 +Mo 1.44416652 0.78962768 8.16565667 -0.00439713 0.00694681 -0.01522106 +S 1.44512056 0.79478827 10.58445752 0.00017831 -0.00108078 0.01382447 +S 1.43748669 -1.04566568 4.75735030 0.00731593 -0.00917412 -0.00352716 +S 1.44333273 -1.05170610 6.69695617 -0.00389354 0.00734588 -0.00271669 +S 1.44521961 0.79534936 0.59735458 0.00035274 -0.00250380 0.01479229 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.99763056 pbc="T T T" +Mo 0.07099403 0.03891438 -0.88857361 0.00008841 -0.00255655 -0.00280779 +Mo 0.77573122 1.46752805 5.63859499 0.00137741 -0.00093006 0.00272302 +S 0.77625242 -0.37465179 7.19039060 -0.00302384 0.00308750 0.00322473 +S 1.66646254 0.95951278 10.65958628 0.00136965 -0.00043377 -0.00330752 +S 1.66632700 0.95938937 0.66308892 0.00333436 -0.00001730 -0.00327741 +S 0.77626415 -0.37440378 4.08691397 -0.00314599 0.00085018 0.00344497 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.99432863 pbc="T T T" +Mo 0.08886742 -0.11385944 -0.13288180 0.00176496 -0.01448504 -0.00000069 +Mo 1.28820986 -1.57731671 6.41521114 -0.00249904 0.01462571 0.00802524 +S 1.68366048 0.80633953 11.41574680 0.00185184 -0.01439539 -0.00046074 +S 2.88291001 -0.65655821 4.86385998 -0.00177921 0.01662057 -0.00195251 +S 1.28779553 2.10654980 7.96703289 -0.00104184 0.01219803 -0.00500963 +S 1.68362703 0.80637851 1.41848064 0.00170330 -0.01456388 -0.00060168 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.254471280000004 pbc="T T T" +Mo 0.50936464 -0.26434742 -0.26770972 0.00330982 0.01406568 -0.00427429 +Mo 0.93026784 -1.34752666 6.25507711 -0.00333628 -0.01407885 0.00874583 +S 2.10496575 0.65634227 11.28076220 0.00775165 0.01013974 -0.00503497 +S 0.92921160 0.49457750 7.80754356 -0.00026671 -0.01064727 0.00255602 +S 2.10313616 0.65721590 1.28355557 -0.00110149 0.01795504 -0.00526308 +S 2.52625093 -0.42752192 4.70308608 -0.00635698 -0.01743433 0.00327049 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.38642564 pbc="T T T" +Mo -0.07220181 0.01979708 -0.27923947 -0.00329200 0.00068960 -0.00340395 +Mo -0.07186549 0.01980889 2.90746448 -0.00367652 0.00051772 -0.00279278 +S 1.52288347 0.94051369 11.28709193 -0.00352382 0.00166229 0.00509292 +S 1.52319558 0.94070758 1.31375216 -0.00351237 -0.00035200 0.00592906 +S 1.27417590 -0.80573827 7.88328646 0.01801987 -0.00394590 -0.00758367 +S 1.52328914 0.94054286 4.44072344 -0.00401516 0.00142829 0.00275841 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.92763827 pbc="T T T" +Mo 0.16811516 0.07033940 0.11727970 -0.00048550 0.00393446 0.00429502 +Mo 0.16951273 0.07104962 3.35013330 -0.00031134 0.00340460 -0.00023097 +S 1.76414170 -0.84947906 4.90334714 -0.00036974 0.00364359 -0.00072075 +S 1.76349367 0.99068477 1.68423784 -0.00095263 0.00421640 -0.00489450 +S 1.71077759 -2.37016156 8.32314222 0.00223326 -0.01897188 0.00570453 +S 1.76310123 0.99087691 11.65040057 -0.00011405 0.00377283 -0.00415333 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.388883050000004 pbc="T T T" +Mo 0.02744429 -0.12397530 0.29165049 0.00086603 -0.00431756 0.01201500 +Mo 0.02738987 -0.12434820 3.47943250 0.00117419 -0.00349019 -0.00757076 +S 1.62233667 0.79657988 5.01390272 0.00102707 -0.00257948 -0.01918772 +S 1.62239917 0.79703933 11.85751684 0.00055875 -0.00385712 0.01365776 +S 1.65741392 -1.27887097 8.42188480 -0.00411710 0.01724069 0.00378510 +S 1.62239118 0.79689430 1.88561420 0.00049107 -0.00299635 -0.00269938 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.13700373 pbc="T T T" +Mo 0.01661509 -0.07092424 0.03959991 -0.00653255 -0.00466895 0.01533871 +Mo 0.81112310 -1.45213012 2.09467622 -0.00574213 -0.00347678 0.00170824 +S 1.66551988 -0.96177184 11.61525390 -0.00201632 -0.00144778 0.00963512 +S 0.86252143 0.42018033 3.61999039 0.00017249 -0.00046437 0.00624456 +S 2.24620040 0.44195823 8.61271587 0.01187549 -0.00312070 0.02704147 +S 2.24686788 0.43760160 6.68363356 0.00224303 0.01317858 -0.05996810 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.452572939999996 pbc="T T T" +Mo 0.61563765 -0.02431934 -0.71795227 -0.00254630 -0.00273902 -0.02631227 +Mo 0.62639747 1.82389268 8.38164690 -0.00488437 -0.00313762 0.01938708 +S 0.62674948 -0.01758126 6.82536377 -0.00479303 -0.00381711 -0.03694419 +S 2.09036065 -1.05209290 3.71723882 0.02073941 0.01777193 0.01515996 +S 2.21119639 0.89716108 0.74794936 -0.00394641 -0.00440203 0.05346197 +S 0.62645241 -0.01770462 9.93045663 -0.00456930 -0.00367615 -0.02475256 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.47465277 pbc="T T T" +Mo 0.03730003 0.22348907 0.13167235 -0.00137431 0.00682222 0.01643687 +Mo 0.83449583 -1.15801169 2.20639149 -0.00096224 0.00707663 -0.01581505 +S 1.57789502 1.11351875 11.69974676 0.00480323 0.01035580 -0.01087698 +S 2.37497842 -0.26804489 3.73859108 0.00546534 0.01042956 0.01070475 +S 1.41021736 -2.43016256 8.36239543 -0.00380566 -0.01735020 -0.00710737 +S 0.61271483 -1.04877915 7.08185261 -0.00412635 -0.01733402 0.00665778 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.459940550000006 pbc="T T T" +Mo -0.08389092 -0.00409475 -0.55935598 -0.00097123 0.00280887 0.00748158 +Mo 0.70196450 -1.39072369 1.51337073 -0.00238048 -0.00057421 -0.01032265 +S 1.67501009 1.76307851 6.13086873 0.00473513 -0.00224453 0.00807941 +S 0.87039963 0.38556312 7.41605970 0.00514649 -0.00023608 0.00694834 +S 0.75249828 0.48464582 3.04210067 0.00235988 0.00114482 -0.00609420 +S 1.56683104 -0.89314141 11.00695796 -0.00888979 -0.00089887 -0.00609247 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.47911174 pbc="T T T" +Mo -0.17109277 0.17545613 0.56866310 -0.00065668 0.00218912 0.01358120 +Mo 2.21659313 -1.20394091 2.64459526 -0.00195417 0.00045062 -0.00441481 +S 1.77148270 -0.94800048 7.66679533 -0.00255755 0.00047367 -0.01436563 +S 2.56996252 0.43251165 8.95146100 0.00549035 -0.00177254 -0.01020884 +S 2.16145159 0.66908423 4.17797555 0.00317696 0.00278869 0.01419958 +S 1.36926534 -0.71314661 12.13851294 -0.00349891 -0.00412955 0.00120850 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.24918696 pbc="T T T" +Mo 0.12290962 -0.08772306 -0.46576142 0.00164012 -0.00618413 0.00331706 +Mo 2.36415545 0.90000126 5.97491474 -0.00259556 0.00764274 0.01593004 +S 1.71664535 -1.00828122 11.08355811 0.00102675 -0.00562031 0.00544302 +S 0.76935034 1.82098346 7.52714985 0.00678199 0.00082937 -0.01411720 +S 0.76892891 -0.02055981 4.42374314 -0.00898308 0.01023493 -0.01377707 +S 1.72027041 -1.00900070 1.08488592 0.00212978 -0.00690260 0.00320416 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.011493619999996 pbc="T T T" +Mo 0.05186137 -0.10022837 0.00408536 0.00232467 -0.00297446 0.01284139 +Mo 1.64628994 -1.02048388 9.44867339 0.00264101 -0.00298036 -0.01311105 +S 1.64674030 0.82080745 1.50432131 0.00226240 -0.00286235 -0.01453971 +S 1.73668916 -1.17045171 4.67217449 -0.01191497 0.01421357 -0.00505827 +S 1.64608829 0.82156353 11.27382952 0.00209092 -0.00257619 0.00236020 +S 1.64608108 0.82145678 7.94691741 0.00259598 -0.00282020 0.01750744 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.58036843 pbc="T T T" +Mo -0.13526945 -0.47979023 -1.35240678 -0.00111665 -0.00595345 0.00809564 +Mo 1.45479196 0.42108692 7.75456953 0.00196521 0.01051231 0.00236843 +S 1.45984103 0.44156906 0.19316151 -0.00068251 -0.00458672 -0.00360469 +S 1.45443093 2.26204252 6.28563611 0.00187199 0.00977673 -0.00027168 +S 3.04875143 -0.50091885 4.34579109 -0.00044386 -0.00161768 -0.00182186 +S 1.45966385 0.44064574 10.17804301 -0.00159419 -0.00813119 -0.00476584 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.00195397 pbc="T T T" +Mo 0.27255310 0.19272422 0.80024878 0.01371810 0.00488116 0.00318840 +Mo 0.74016208 -1.56336050 7.35269036 -0.01390493 -0.00498046 -0.00945363 +S 0.74027468 0.27853968 8.90481580 -0.01585376 -0.00675530 -0.00383158 +S 0.74001513 0.27833971 5.79989675 -0.01308744 -0.00425485 0.01223460 +S 1.86761245 1.11354511 2.35283997 0.01406709 0.00576735 -0.00931785 +S 1.86753007 1.11354024 12.34781319 0.01506094 0.00534211 0.00718006 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.545750240000004 pbc="T T T" +Mo 0.32430023 -0.02896866 -0.92175733 0.01416258 -0.00415417 0.00975583 +Mo 1.71234689 -1.03093693 8.19477055 -0.00539873 0.00932592 -0.00047266 +S 1.92960605 -0.94804526 10.60101897 -0.00510673 -0.00527527 0.00616656 +S 1.91976262 -0.94772644 0.62996683 -0.00237616 -0.00446032 0.00047217 +S 2.18213660 -0.94730742 6.09492950 0.01399378 0.00165917 -0.00507357 +S 1.53985170 1.92380166 4.47127196 -0.01527474 0.00290466 -0.01084834 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.35348423000001 pbc="T T T" +Mo -0.51180370 -0.51661363 1.17931555 -0.01151295 -0.00857384 -0.01643363 +Mo 2.65028542 1.28946170 5.19426083 0.00624116 0.00507968 -0.00180918 +S 0.75556564 0.26257989 9.65379724 0.04241440 0.01773541 0.01979157 +S 1.08436583 -1.43653175 12.72409109 -0.00832814 -0.00741003 -0.01706434 +S 2.65107179 -0.55335457 6.67534426 -0.01567016 0.00276422 0.02781483 +S 1.08393278 -1.43719966 2.73373677 -0.01314431 -0.00959544 -0.01229925 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.38695968 pbc="T T T" +Mo 0.02806761 0.12666962 0.29654666 0.00041901 0.00288416 -0.01608688 +Mo 0.02843626 0.12707473 3.48068932 -0.00003363 0.00265453 0.01246893 +S 1.62319139 -0.79422171 1.88890879 0.00111383 0.00354480 -0.00285704 +S 1.62342403 -0.79386614 5.01387038 0.00060857 0.00310836 0.00588361 +S 1.65331965 1.26537747 8.40631893 -0.00319325 -0.01561989 0.01013122 +S 1.62293617 -0.79435300 11.86366746 0.00108547 0.00342805 -0.00953986 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.38695968 pbc="T T T" +Mo 0.02806761 0.12666963 0.29654666 0.00041901 0.00288414 -0.01608694 +Mo 0.02843626 0.12707473 3.48068932 -0.00003364 0.00265452 0.01246890 +S 1.62293617 -0.79435300 11.86366747 0.00108547 0.00342805 -0.00953986 +S 1.65331965 1.26537744 8.40631892 -0.00319325 -0.01561989 0.01013123 +S 1.62319139 -0.79422170 1.88890879 0.00111383 0.00354480 -0.00285703 +S 1.62342403 -0.79386614 5.01387038 0.00060858 0.00310837 0.00588370 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.988544420000004 pbc="T T T" +Mo -0.00943537 -0.02798489 -1.51086449 0.00113770 0.00016283 -0.00507375 +Mo 0.06765497 0.03275605 5.00327509 -0.00662753 -0.00358601 0.00642596 +S 1.58553325 -0.94894841 10.03745239 0.00108347 0.00096491 -0.00552335 +S 1.66240550 0.95351127 6.55495318 0.00191850 0.00100624 0.00492343 +S 1.66242986 0.95349909 3.45208484 0.00150639 0.00090037 0.00477138 +S 1.58558281 -0.94886712 0.04055242 0.00098147 0.00055166 -0.00552367 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.95029622 pbc="T T T" +Mo 0.04112407 0.09533541 0.11829454 0.00620481 0.01718735 0.00345015 +Mo 1.46298307 -1.46805863 6.68380968 -0.00622987 -0.01735027 0.00073662 +S 1.46304192 0.37384358 5.13547018 -0.00629852 -0.01681653 -0.00560083 +S 1.63610532 1.01622628 11.67004287 0.00633090 0.01720830 0.00450813 +S 1.46300655 0.37374261 8.23231255 -0.00612646 -0.01743403 -0.00700878 +S 1.63607766 1.01600279 1.66669125 0.00611913 0.01720518 0.00391471 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.45239102 pbc="T T T" +Mo 0.62176281 0.22264453 0.29217148 0.00618966 -0.00571391 -0.00655433 +Mo 0.63801324 -1.62798244 9.38971675 0.00136227 -0.00266511 0.01210269 +S 2.21626909 1.14384541 1.85050213 0.00611065 -0.00561986 0.00636489 +S 2.21675454 1.14371431 11.84346637 0.00589250 -0.00558625 0.01110136 +S 0.76230193 0.07143332 4.94728671 -0.02125364 0.02386787 -0.00109745 +S 0.63788769 2.05624345 7.92233722 0.00169857 -0.00428275 -0.02191717 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.34785585 pbc="T T T" +Mo 0.17516842 1.13336663 -2.30036131 0.01230444 0.00736742 0.01259789 +Mo 1.75118778 -3.44359805 6.78006858 0.00922110 -0.00328817 -0.00203921 +S -1.10131499 0.22956860 2.17318642 -0.04333139 -0.00130953 -0.00055509 +S 1.75008259 -1.60118220 5.22631517 0.01148878 -0.00311924 0.02741287 +S 1.76842247 2.05254990 -0.82005335 0.00072863 0.00394267 -0.06818356 +S 1.75021021 -1.60214909 8.33620121 0.00958845 -0.00359315 0.03076709 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.58977373 pbc="T T T" +Mo -0.46584707 0.18735625 1.23323056 0.00274677 -0.00109396 -0.01325413 +Mo 2.73422653 -1.65885817 5.22093011 -0.00053272 0.00036491 0.00223126 +S 1.12884670 1.10833244 12.78380112 0.00273021 -0.00099750 0.01212627 +S 1.14604206 -0.74097446 8.62966272 -0.00591167 0.00228799 0.00130771 +S 1.12951199 1.10807941 2.79807486 0.00254432 -0.00129200 0.01029865 +S 1.14047747 -0.73855425 6.69028464 -0.00157692 0.00073055 -0.01270977 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.528029950000004 pbc="T T T" +Mo -0.09302259 0.17280413 0.08680650 0.01023914 0.00751402 0.00099659 +Mo -0.16181935 0.27860690 3.30190195 -0.00540908 -0.00498364 -0.00564627 +S 1.50983621 1.09222050 1.66380706 -0.01058687 0.00056527 -0.00345703 +S 1.55725099 -0.76898267 4.96351850 0.00328619 0.00671986 -0.00031134 +S 1.50683168 1.08769530 11.63849513 0.01539612 -0.00088132 0.00609807 +S 2.76849207 -1.14438914 6.81654222 -0.01292550 -0.00893420 0.00231998 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.44502631 pbc="T T T" +Mo -0.66136236 -0.56740448 0.06303347 0.00412477 -0.00556065 -0.04948446 +Mo 0.95750190 0.33815331 4.06105510 -0.01634703 0.00342420 0.08307686 +S 2.55567029 1.25892568 5.52758425 -0.01642916 0.00127112 -0.17275689 +S 0.93399002 0.35357199 1.61073058 0.00479086 -0.00722924 0.10102826 +S 2.41453995 -0.67625141 8.50899576 0.01887888 0.01471270 0.00010334 +S 0.93299579 0.35399566 11.60512773 0.00498167 -0.00661813 0.03803289 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.45290832 pbc="T T T" +Mo 0.45670431 -0.35772384 1.61032945 0.00548141 -0.00277979 0.01242674 +Mo 2.06593703 0.55771343 5.61172462 0.00184855 -0.00249941 -0.02036321 +S 0.47056198 1.47927732 7.07841117 0.00344982 -0.00496343 0.03393366 +S 0.61246169 -0.47340371 10.05935117 -0.02225822 0.01618362 -0.00064066 +S 2.05123700 0.56333673 13.15238415 0.00611938 -0.00314737 -0.01188570 +S 2.05164226 0.56339016 3.15905280 0.00535905 -0.00279362 -0.01347082 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.35938309 pbc="T T T" +Mo 0.26365521 0.70936077 -0.29089937 0.00271231 0.00760761 -0.04251560 +Mo 0.27264046 -1.13055300 8.78556185 -0.00164876 -0.00453444 0.04749560 +S 1.85835032 1.62982720 1.26347694 0.00183601 0.00407555 0.01656346 +S 1.85852027 1.62931915 11.25193269 0.00279833 0.00842942 0.03553194 +S 1.86767831 -2.05372670 7.30419629 0.00158387 0.01546039 -0.05559549 +S 1.91804988 0.00795412 4.31131965 -0.00728176 -0.03103853 -0.00147992 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.23512953 pbc="T T T" +Mo 0.19775403 -0.01977307 0.93977298 0.00118776 -0.00003385 -0.00549179 +Mo 0.43567102 -0.23028649 7.67674541 -0.00081087 -0.00003047 0.01079350 +S 2.02907312 -1.15165834 9.22799859 0.01033072 0.00733198 -0.01409893 +S 2.03244341 0.69093522 6.12607975 -0.01239513 -0.00776779 -0.01251581 +S 1.79306093 0.90098062 12.49024860 0.00403488 -0.00377860 0.01031927 +S 1.79214462 0.90138463 2.48952727 -0.00234737 0.00427874 0.01099376 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.339864750000004 pbc="T T T" +Mo -0.23573239 -1.06071724 0.62280167 0.00028702 -0.00898192 -0.00897118 +Mo 1.34372476 -0.13891362 4.64443197 0.00364388 -0.00525491 0.00308053 +S -0.14454980 0.54305063 9.25086326 -0.01165125 0.02970892 0.00479153 +S 1.34356958 1.70365211 3.08797454 0.00339439 -0.00466788 -0.00081065 +S 1.35922493 -0.13705476 12.24214495 -0.00032249 -0.00253294 0.03340679 +S 2.93812829 -1.05936159 6.19760367 0.00464845 -0.00827127 -0.03149702 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.53971452 pbc="T T T" +Mo 0.04366683 -0.09758506 -0.32683203 -0.00671209 0.00685077 -0.00341566 +Mo 1.50638750 -0.56439210 6.18486739 0.01527469 -0.00558748 0.01078310 +S 1.63855871 0.82370920 11.22008139 -0.00578030 0.00585519 0.00164387 +S 1.50691326 -2.40566982 7.73865650 -0.00031684 -0.00627899 -0.01232608 +S 1.50702259 1.27670623 4.63176389 0.00292460 -0.00602539 0.01263743 +S 1.63853078 -1.01864266 1.22622426 -0.00539006 0.00518590 -0.00932266 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.00598174 pbc="T T T" +Mo 0.11137531 0.00612173 -0.55800484 0.00249598 -0.00312505 -0.00952398 +Mo 1.88829693 -1.00651468 5.90840119 -0.00209412 0.00016582 0.01003741 +S 1.70695422 0.92662513 0.99432290 0.00290410 0.00008322 -0.01195612 +S 0.29414886 -0.08605735 7.46096054 -0.01139372 0.00522556 0.00987981 +S 0.29266990 -0.08543484 4.35650452 0.00024502 -0.00024118 0.00845791 +S 1.70611817 0.92700826 10.98925883 0.00784275 -0.00210837 -0.00689504 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.00607584 pbc="T T T" +Mo 0.01025223 -0.02849166 0.65349511 -0.00030537 -0.00071999 0.01702162 +Mo 1.58437504 0.88812045 7.33005926 0.00052170 0.00142784 -0.01729155 +S 1.60528272 -0.94936962 2.20631423 -0.00116992 -0.00088043 0.01464082 +S 1.58428948 2.72980715 5.77716141 0.00126177 0.00105608 -0.01490382 +S 1.60518998 -0.94942998 12.20155884 -0.00064803 -0.00007721 0.01601151 +S 1.58445389 -2.79519954 8.88184551 0.00033985 -0.00080628 -0.01547858 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.01078696 pbc="T T T" +Mo -0.02034041 -0.06573625 0.28559696 -0.00406244 -0.00506428 0.00568757 +Mo 1.46495979 -1.14367876 6.88994882 0.00413347 0.00506324 0.01634071 +S 1.46556101 2.54000114 8.44325624 -0.00122653 0.00412365 -0.01830111 +S 1.57462134 -0.98673262 11.83295173 -0.00455973 -0.00489667 0.00705268 +S 3.05941265 -0.22288357 5.33780726 0.00927379 0.00603629 -0.01644234 +S 1.57472554 -0.98653172 1.83843985 -0.00355856 -0.00526223 0.00566250 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.08904485 pbc="T T T" +Mo -0.28265770 -0.11166021 -0.15238824 -0.01764264 0.00510683 0.00049132 +Mo 1.30066607 0.80927634 2.03875268 0.01334695 -0.00358610 -0.00293217 +S 2.89431393 -0.11198158 3.53329907 0.00934267 -0.00354542 -0.00088563 +S 1.31319961 0.80981328 11.45291378 -0.01048064 0.00188910 0.00369672 +S -0.29848909 -0.11621833 5.48293224 0.00281095 0.00702820 -0.01681900 +S 1.31270166 0.81410279 9.50342919 0.00262271 -0.00689261 0.01644877 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.20915864 pbc="T T T" +Mo -0.80033754 0.57660613 0.65218962 -0.01511039 0.00364601 0.00205210 +Mo 2.31862967 -1.25062801 4.67370177 0.01341283 -0.00534535 0.00090585 +S 0.79874034 1.49660519 12.23189566 -0.01694510 0.00420330 0.00118004 +S 2.31545794 0.59185052 3.11700612 0.01568044 -0.00629017 0.00064883 +S 2.32052723 0.58588388 8.12438557 -0.00631483 0.00653467 0.00137796 +S 2.31798526 0.59034863 6.22446367 0.00927704 -0.00274846 -0.00616478 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.138998019999995 pbc="T T T" +Mo -0.01237863 0.09071296 -0.28344395 0.00272258 0.00061770 -0.00970799 +Mo 0.79241538 1.46964474 1.77080300 -0.00481204 0.00102943 0.00534590 +S 0.84776407 -0.40331218 3.29515574 -0.00764644 0.00100435 0.00626440 +S 1.48577760 -1.97832592 6.32328663 0.00150478 0.00393764 0.01674120 +S 1.63307204 0.98187328 11.29208117 0.00451513 0.00183354 -0.00980572 +S 1.48381840 -1.97356285 8.25211899 0.00371600 -0.00842265 -0.00883779 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.27080312 pbc="T T T" +Mo 0.10303614 -0.26520527 -1.00272257 -0.00646070 0.00750863 -0.00364791 +Mo 1.37944518 0.97082752 5.49876674 0.00742819 -0.00782634 0.00625024 +S 2.97371127 0.05009464 7.05107919 0.00734242 -0.00796549 0.00626190 +S 2.97501972 0.04973862 3.94644244 0.00749853 -0.00767842 0.00653697 +S 1.69768538 0.65553885 0.55062740 -0.00827561 0.00987358 -0.00797423 +S 1.69836572 -1.18576803 10.54400222 -0.00753283 0.00608804 -0.00742697 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.35329963 pbc="T T T" +Mo 0.07670893 -0.01086325 -0.21378953 -0.00088228 0.00634340 -0.00635918 +Mo 1.67764150 -0.91165444 8.86116044 -0.00748367 0.00894211 0.00644142 +S 0.08368482 0.00877532 7.37844851 -0.00003129 -0.00288072 0.05923863 +S 1.67180390 -0.93281016 1.34041401 -0.00237537 0.00991628 -0.02798867 +S 1.58691985 1.13391524 4.38655274 0.01168588 -0.02869467 -0.00225484 +S 1.67204521 -0.93218116 11.32961841 -0.00091326 0.00637360 -0.02907737 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.385785 pbc="T T T" +Mo -0.08559657 0.04476780 0.07730939 -0.00099200 0.00308770 0.00647545 +Mo -0.08527455 0.04480069 3.26538725 -0.00239490 0.00305403 0.00051162 +S 1.50978729 -0.87622748 4.79900043 -0.00244562 0.00417790 -0.00011225 +S 1.43721988 1.20977798 8.21860342 0.00855120 -0.01776094 0.00031451 +S 1.50944274 -0.87626727 11.64368957 -0.00117815 0.00377788 0.00117172 +S 1.50968334 -0.87632616 1.67170323 -0.00154054 0.00366344 -0.00836106 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.99675061 pbc="T T T" +Mo 0.04197098 -0.02793989 -0.86389402 -0.00462980 0.00565899 -0.00753542 +Mo 0.83723527 -1.39925970 5.63080747 0.00103241 -0.00659756 0.00716927 +S 1.63719730 -0.94840592 10.68426949 0.00137680 -0.00197402 -0.00836299 +S 1.63719085 -0.94823387 0.68748982 0.00207067 -0.00272778 -0.00624787 +S 0.83788029 0.44262209 4.07944448 -0.00123507 0.00116788 0.00683098 +S 0.83751730 0.44225950 7.18253813 0.00138499 0.00447248 0.00814603 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.38611289999999 pbc="T T T" +Mo 0.02275754 0.10370322 -0.24331545 0.00009030 0.00363480 0.01033164 +Mo 0.02265735 0.10371945 2.94342583 0.00004828 0.00395449 -0.00450996 +S 1.61765757 -0.81736370 1.35016016 0.00006895 0.00404343 -0.00366570 +S 1.61775899 -0.81729650 11.32409029 0.00024800 0.00388585 -0.01527761 +S 1.61760985 -0.81724770 4.47624513 0.00011939 0.00402087 0.01354826 +S 1.63109007 1.29483429 7.89939529 -0.00057492 -0.01953943 -0.00042662 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.44547803 pbc="T T T" +Mo -0.17535121 0.64090976 0.24374345 -0.00731099 0.01391011 -0.02773415 +Mo 1.40500982 -0.22756451 9.34039713 -0.00450113 -0.01971425 -0.03072554 +S 2.79834280 0.71259300 4.89652164 0.03042307 -0.00643219 -0.00035616 +S 1.42019553 -0.28150442 1.79998474 -0.00791215 0.01503795 0.00090583 +S 1.41980530 -0.27952168 11.79310020 -0.00790970 0.01460811 -0.03120666 +S 1.40593210 1.61768014 7.87381403 -0.00278910 -0.01740972 0.08911669 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.457570679999996 pbc="T T T" +Mo 0.04343401 0.08447830 0.03754985 -0.00141872 0.00699535 -0.00554905 +Mo 0.83722732 1.46686968 2.10722033 0.00502922 0.00447194 -0.00054752 +S 0.68429611 -1.44844402 7.13859677 -0.01094913 -0.01555743 0.00601096 +S 1.69359344 0.97208291 11.60726253 -0.00380289 0.00787248 -0.00701035 +S -0.11061567 -0.06518103 8.41941782 0.00374310 -0.00741491 0.00615907 +S 0.88940862 -0.40548248 3.63995349 0.00739842 0.00363256 0.00093689 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.381521330000005 pbc="T T T" +Mo 0.13260479 0.32618340 -0.79417347 -0.00127480 0.00463067 0.02548072 +Mo 0.13120698 0.32508214 9.11801891 0.00117292 0.00681141 -0.01957143 +S 1.72773152 -0.59478237 0.74059442 -0.00268261 0.00101354 0.04333128 +S 1.72598057 -0.59620266 7.58312903 0.00190628 0.00483693 -0.04611317 +S 1.72690557 -0.59535376 10.71184160 -0.00058426 0.00736589 0.00011428 +S 0.13493748 -1.16352831 4.17116574 0.00146248 -0.02465844 -0.00324168 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.7400014 pbc="T T T" +Mo -0.54585255 0.75158458 -0.55242814 -0.00377344 -0.01708463 -0.00024992 +Mo 1.04087961 -0.23051276 8.54984218 0.00902207 0.01160035 -0.00016752 +S 1.04978089 -0.16924090 0.93195337 -0.00329245 -0.01845494 -0.00236606 +S 2.63147166 -1.15421912 6.98500968 0.01196975 0.01088444 0.00145608 +S 1.22130889 -2.01579970 4.02344635 -0.01805041 -0.00441597 0.00139660 +S 2.63424646 0.68636027 10.13455730 0.00412447 0.01747075 -0.00006919 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.21003423999999 pbc="T T T" +Mo -0.57192222 0.41528435 -0.29974675 -0.00386303 -0.00158624 -0.00452289 +Mo 2.58494879 -1.44534909 8.77597537 0.00709112 0.00362077 0.00643303 +S -0.56743697 -1.42242128 3.15157033 -0.00336684 -0.00252923 -0.00893676 +S 2.58311784 0.39534916 7.25524412 0.00831337 0.00403762 0.00748771 +S 1.02422088 1.33678357 11.24313332 -0.00340974 -0.00126480 0.00143568 +S 1.02451529 1.33726593 1.25128982 -0.00476489 -0.00227812 -0.00189677 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.459940550000006 pbc="T T T" +Mo -0.08389093 -0.00409475 -0.55935598 -0.00097122 0.00280887 0.00748158 +Mo 0.70196449 -1.39072369 1.51337073 -0.00238049 -0.00057421 -0.01032265 +S 0.87039963 0.38556312 7.41605970 0.00514649 -0.00023608 0.00694833 +S 0.75249827 0.48464582 3.04210067 0.00235988 0.00114482 -0.00609421 +S 1.67501009 1.76307851 6.13086873 0.00473512 -0.00224452 0.00807941 +S 1.56683104 -0.89314141 11.00695795 -0.00888979 -0.00089888 -0.00609247 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.38548786 pbc="T T T" +Mo -0.09634804 -0.08535802 0.26226987 -0.00339056 -0.00198814 -0.00460385 +Mo -0.09656114 -0.08515105 3.44894162 -0.00339257 -0.00199070 0.00756705 +S 1.49873797 -1.00600489 1.85567814 -0.00346214 -0.00183691 -0.00245767 +S 1.49849863 -1.00586454 4.98250300 -0.00352538 -0.00212783 -0.00071598 +S 1.49879160 -1.00617736 11.82880745 -0.00349066 -0.00200900 0.00053909 +S 1.24395470 0.68593708 8.40357907 0.01726130 0.00995258 -0.00032865 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.01185165 pbc="T T T" +Mo 0.21117737 0.17469751 0.60550919 0.00371184 0.00010014 0.01657801 +Mo 1.80687700 1.09552567 10.05839371 0.00411967 0.00136148 0.00191237 +S 0.39000044 0.23502761 5.37782545 -0.01746869 -0.00348682 -0.00033109 +S 1.80604985 -0.74621238 2.10701393 0.00324728 0.00088515 -0.00670339 +S 1.80685914 -0.74624744 8.55882740 0.00277963 0.00049551 -0.01525301 +S 1.80574290 -0.74649128 11.88218277 0.00361028 0.00064454 0.00379711 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.38695968 pbc="T T T" +Mo 0.02806762 0.12666965 0.29654669 0.00041898 0.00288411 -0.01608746 +Mo 0.02843627 0.12707475 3.48068931 -0.00003369 0.00265448 0.01246882 +S 1.62319140 -0.79422168 1.88890879 0.00111385 0.00354482 -0.00285698 +S 1.62293617 -0.79435298 11.86366749 0.00108549 0.00342807 -0.00953977 +S 1.62342403 -0.79386613 5.01387034 0.00060861 0.00310840 0.00588415 +S 1.65331963 1.26537736 8.40631891 -0.00319324 -0.01561989 0.01013123 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.99694649 pbc="T T T" +Mo 0.01998727 0.00398849 -0.08758286 -0.00183973 0.00328300 -0.00262260 +Mo 0.78632278 -1.32418135 6.44644693 0.00095429 -0.00306302 0.00594407 +S 1.61538147 -0.91651607 1.46392340 -0.00109079 0.00317686 -0.00181554 +S 0.78648472 0.51821689 7.99834869 0.00397864 -0.00792434 0.00001814 +S 0.78704768 0.51724588 4.89495127 -0.00100177 0.00161228 0.00031307 +S 1.61534725 -0.91656841 11.46078164 -0.00100063 0.00291522 -0.00183714 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.99790534 pbc="T T T" +Mo 0.05467885 -0.04152100 0.27828779 0.01041278 -0.00818646 -0.00348419 +Mo 1.65913591 0.87072718 9.72597686 -0.01112547 0.00821414 -0.00173529 +S 1.65445347 -0.96662564 11.55204013 -0.00012844 -0.00027239 -0.00153062 +S 1.64678052 1.81187280 4.99000785 0.00146244 0.00046599 0.00805641 +S 1.64828367 -0.96141776 1.77710488 0.01108391 -0.00772014 -0.01277786 +S 1.66057399 -0.97203129 8.22658407 -0.01170523 0.00749885 0.01147156 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.58935306 pbc="T T T" +Mo 0.70860929 0.04547973 1.34236997 0.00842654 0.00237057 0.00425055 +Mo 0.72977484 1.89722957 5.33236377 -0.00333956 -0.00277783 -0.01883073 +S 0.73209010 -1.78539184 6.80110931 -0.00568622 -0.00378523 -0.00406521 +S 2.30291746 -0.87571169 12.89334527 0.00681489 0.00298113 0.00950235 +S 2.33656176 0.97963414 8.74060099 -0.00978649 -0.00152778 0.00060695 +S 2.30478288 -0.87504859 2.90775610 0.00357084 0.00273913 0.00853610 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.011726280000005 pbc="T T T" +Mo -0.41019349 -0.22664959 -0.84532404 0.00236371 -0.00258155 -0.00751552 +Mo 1.18440406 0.69417016 8.59819573 0.00221174 -0.00165150 0.01379424 +S 1.18464955 -1.14732468 0.65366507 0.00224863 -0.00257560 0.00169782 +S 1.31375949 0.59200101 3.82352695 -0.01092660 0.01006602 -0.01080948 +S 2.77925034 1.61511874 7.09793651 0.00200325 -0.00135624 -0.00205610 +S 1.18410972 -1.14713453 10.42355489 0.00209928 -0.00190113 0.00488903 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.460604710000005 pbc="T T T" +Mo -0.04805758 -0.04350359 0.35180818 0.00096268 -0.00032078 -0.00076012 +Mo 0.75930983 -1.41955910 2.42398621 -0.00166300 -0.00044825 -0.01302898 +S 1.59840746 -0.93086959 11.92280334 0.00213400 -0.00030427 0.00973744 +S 0.81448763 0.45384099 3.95704577 -0.00532539 -0.00202677 0.01606761 +S 1.85836350 -1.09660337 7.55470289 -0.00704427 0.00855311 -0.00954031 +S 2.66074650 0.28232212 8.83854071 0.01093598 -0.00545305 -0.00247564 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.351147059999995 pbc="T T T" +Mo -0.48056941 -0.43540443 -0.18774677 -0.00310804 0.00402748 -0.01972713 +Mo 1.10895289 0.46083420 8.88998841 0.00006013 0.00815569 0.01825984 +S 2.70406789 -0.46056638 10.44767590 0.00030965 0.00733358 0.01356519 +S 1.07317952 -1.13867610 4.28754530 0.00506527 -0.02947680 -0.00102599 +S 1.11518924 0.48459589 1.29161833 -0.00213739 0.00038561 -0.04271303 +S 2.70391039 -0.46113275 7.33630268 -0.00018962 0.00957444 0.03164112 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.454571720000004 pbc="T T T" +Mo -0.05892016 -0.04387142 -0.10211247 0.00357756 -0.00197858 0.01872313 +Mo 0.75187754 -1.41689587 1.96968899 -0.00090348 -0.00511882 -0.00314262 +S 1.47975409 1.47638381 8.30484777 -0.00209937 0.00142426 -0.01354566 +S 0.80862951 0.45676011 3.50330208 -0.00244223 -0.00610504 0.00165409 +S 1.58909260 -0.93720622 11.46807559 0.00284063 -0.00254514 0.00903694 +S 1.47906984 -1.28726580 7.02025344 -0.00097312 0.01432333 -0.01272588 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.589701170000005 pbc="T T T" +Mo -0.06128159 0.51735484 -1.02105027 -0.00182542 0.00030912 0.00979386 +Mo 1.52922307 -0.40220790 8.09278448 0.00022181 0.00870158 0.00157577 +S 1.53393026 -0.40494718 0.52780593 -0.00207024 0.01344838 -0.00335193 +S 1.53338914 -0.40176648 10.51441139 0.00014031 -0.01520317 -0.00535063 +S -0.06878974 -1.31110823 4.68465129 0.00283970 -0.01358012 0.00250694 +S 1.52868115 1.44104067 6.62429816 0.00069384 0.00632420 -0.00517402 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.364302699999996 pbc="T T T" +Mo -0.41026985 0.23175153 1.98795763 -0.01093904 0.00593052 0.03143779 +Mo 2.73522343 -1.58488389 6.01258305 0.00965692 -0.00665544 -0.03359097 +S 2.73541516 0.25710707 4.45600882 0.00707916 -0.00719330 0.00907808 +S 2.73381222 0.25754017 7.56741896 0.01213145 -0.00566973 0.01800044 +S 1.16898471 -0.71840862 10.61109810 -0.00062722 0.00616697 -0.00149820 +S 1.18663428 1.15188338 13.60532565 -0.01730127 0.00742099 -0.02342715 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.98811731999999 pbc="T T T" +Mo -0.14855777 -0.23060249 0.48036988 -0.00241223 0.00133624 0.00132198 +Mo 2.75137145 -0.28601202 7.03498367 0.00232358 0.00083751 0.00641096 +S 1.15521987 0.63484473 8.58673143 0.01326397 -0.00168728 -0.00479655 +S 1.15742047 0.63504654 5.48366416 -0.00845843 -0.00347505 -0.00427857 +S 1.44656097 -1.15151996 12.02896703 -0.00315878 0.00183987 0.00064347 +S 1.44640617 -1.15144273 2.03185380 -0.00155811 0.00114871 0.00069871 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.24943126 pbc="T T T" +Mo 0.06553623 -0.10774514 0.56810130 0.00243895 0.01341097 -0.00449807 +Mo 2.11643485 1.68357947 7.10307866 -0.01227403 -0.01378259 0.00300319 +S 1.65859027 0.81440773 2.11886478 0.00255077 0.01327263 -0.00500632 +S 2.11506096 -1.99942137 8.65473164 0.00160735 -0.01020200 0.01232515 +S 0.52179421 2.60341676 5.55147398 0.00317492 -0.01599296 -0.00150592 +S 1.66179974 0.81234842 12.11712360 0.00250204 0.01329395 -0.00431804 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.40964773 pbc="T T T" +Mo 0.02650330 -0.18870879 -0.14624464 -0.02854301 0.20452413 -0.01984065 +Mo 1.68775341 1.77865459 10.69215452 -0.01741758 -0.16462311 0.28359802 +S 1.32722333 -1.31864443 2.62652298 -0.04096439 -0.00910969 -0.27338423 +S 2.48441721 1.58731483 5.89630333 0.05995100 -0.03219163 0.00943089 +S 2.58712000 0.40618669 4.31524358 0.05455041 -0.02003245 -0.00644439 +S 1.70082885 -1.95845474 9.15565906 -0.02757642 0.02143276 0.00664036 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.445413900000005 pbc="T T T" +Mo 0.21710551 0.13848380 -0.12583520 -0.00522670 0.01560229 0.00947083 +Mo 1.79657532 1.10164097 3.87450258 0.00575590 0.00259643 -0.01886729 +S 1.81210937 1.05941697 1.42326523 -0.00536949 0.01482833 -0.02634797 +S 1.79568847 -0.73962646 5.33925233 0.00574165 -0.00092258 0.04690423 +S 1.78141285 -2.30522321 8.32206754 0.00435703 -0.04759581 0.00212701 +S 1.81254470 1.05804849 11.41725147 -0.00525838 0.01549135 -0.01328680 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.477498780000005 pbc="T T T" +Mo -0.19703166 -0.40007415 -0.06456186 0.00801051 -0.00844203 0.00687970 +Mo 0.60142201 0.98165240 10.96059373 -0.00959173 -0.00258940 -0.00599541 +S 1.94580884 1.91431615 4.83443065 -0.00296081 0.01207219 0.00046832 +S 2.25129041 1.87068702 9.42805921 0.00497624 -0.01100932 0.00391051 +S 1.14730025 0.53341622 6.12132286 0.00072525 0.01176899 -0.00274944 +S 1.45294153 0.48843565 1.46855334 -0.00115947 -0.00180043 -0.00251368 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.73801228 pbc="T T T" +Mo -0.44629153 0.03367926 0.39835719 0.00441210 0.00023883 -0.03793804 +Mo 2.70571134 1.91199602 4.39430369 0.00357079 -0.00728789 0.02557979 +S 1.14639811 -0.88646103 1.98235834 0.00431668 0.00086893 0.01401731 +S 2.70723040 0.06968574 5.88003970 0.00430671 -0.00805341 -0.02629019 +S 1.14406753 0.95682207 11.93216852 0.00373687 0.00115160 0.02514738 +S -0.17930325 1.71288170 8.96277410 -0.02034316 0.01308194 -0.00051626 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.00112162999999 pbc="T T T" +Mo -0.00549965 0.29026932 -0.67259103 -0.00485901 0.00441984 -0.01097183 +Mo 1.20376199 1.46808191 5.78448305 0.00500311 -0.00448335 0.01226155 +S 1.58949482 1.21115964 0.87902925 -0.00475409 0.00483612 -0.01558568 +S 1.20446710 -0.37415710 4.23264150 0.00476242 -0.00464279 0.01409058 +S 1.20392117 -0.37380133 7.33691049 0.00505603 -0.00410474 0.01234284 +S 1.58983765 1.21097082 10.87514111 -0.00520845 0.00397492 -0.01213747 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.99582551 pbc="T T T" +Mo 0.09889790 -0.17730660 -0.42697751 0.00300449 -0.00740798 -0.00162619 +Mo 1.03722494 -1.65000373 6.11955952 -0.00796948 -0.00175069 -0.00353442 +S 1.03696101 2.03241069 7.67102393 -0.00438260 0.01831478 0.00361420 +S 2.63105754 -0.72897059 4.56777428 0.00458123 0.00612309 0.00140044 +S 1.69383247 0.74315393 1.12438974 -0.00010658 -0.00784894 0.00298908 +S 1.69332449 0.74311972 11.12148987 0.00487294 -0.00743027 -0.00284311 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.447649320000004 pbc="T T T" +Mo 0.11343179 -0.19778164 0.43884093 0.00068336 -0.00810039 -0.00177280 +Mo 1.71430829 -1.13928377 4.44425390 -0.00371454 -0.00016665 0.01989625 +S 1.70830474 -1.11798070 11.98081782 0.00060911 -0.00850227 0.02530911 +S 1.68465914 2.37986870 8.88483933 0.00457753 0.02592612 0.00051913 +S 1.71507111 0.70269177 5.91082586 -0.00311934 -0.00003815 -0.08774773 +S 1.70852857 -1.11858505 1.98886136 0.00096388 -0.00911867 0.04379605 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.20392458 pbc="T T T" +Mo -0.23321119 -0.03695401 -0.64081936 0.00297274 0.01366823 0.00346568 +Mo 1.37413139 -1.36116063 1.61080075 -0.00702381 -0.01323908 -0.01259970 +S 1.37190291 0.50440037 3.11614320 -0.00631196 -0.01782302 0.00051614 +S 1.36230300 0.85954760 10.93306660 0.00530103 0.01704777 -0.00239395 +S 2.49095441 1.65392866 5.96397873 0.00134067 0.00132724 0.00300797 +S 1.68053199 0.27984979 7.25243280 0.00372133 -0.00098114 0.00800386 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.38695968 pbc="T T T" +Mo 0.02806762 0.12666963 0.29654667 0.00041900 0.00288414 -0.01608713 +Mo 0.02843627 0.12707474 3.48068931 -0.00003366 0.00265451 0.01246889 +S 1.62293617 -0.79435299 11.86366747 0.00108548 0.00342806 -0.00953982 +S 1.62342403 -0.79386614 5.01387036 0.00060859 0.00310838 0.00588383 +S 1.65331964 1.26537742 8.40631892 -0.00319325 -0.01561989 0.01013123 +S 1.62319140 -0.79422170 1.88890879 0.00111383 0.00354481 -0.00285701 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.23878407 pbc="T T T" +Mo 0.05463322 -0.01201401 -0.43521498 -0.00546837 0.00348478 -0.00836633 +Mo 0.51616192 -0.25867101 5.94985367 0.00497337 -0.00349245 0.00106237 +S 2.11177896 -1.17957824 7.50116224 0.00569997 -0.00619817 0.00515838 +S 1.65016720 -0.93311050 1.11426694 -0.00459794 0.00312648 -0.00399472 +S 2.11077573 0.66213591 4.39863654 0.00413676 0.00013386 0.00756319 +S 1.64868154 -0.93241682 11.11432520 -0.00474378 0.00294550 -0.00142290 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.357672089999994 pbc="T T T" +Mo -0.63116958 -0.39809953 -1.13999685 -0.01695415 -0.00638890 0.00322815 +Mo 2.49617385 1.42488466 7.93975338 0.01012986 0.00053663 0.01932435 +S 0.96395407 -1.31886866 10.40391455 -0.01337078 -0.00503134 0.03091731 +S 2.49401569 -0.41734690 6.45733015 0.01441902 0.00229136 -0.03532526 +S 0.73878227 0.38715063 3.47291099 0.02550185 0.01615888 -0.00817336 +S 0.96621257 -1.31802636 0.41608918 -0.01972580 -0.00756662 -0.00997119 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.35723008000001 pbc="T T T" +Mo 1.22663638 0.09930342 -0.36651498 0.00016081 0.00494000 0.03495684 +Mo 1.22607500 -1.75306887 3.65561660 -0.00029414 0.00501763 -0.00331073 +S 2.81375787 -0.66963800 8.26054126 0.00060397 -0.02283480 -0.00756363 +S 1.22611427 0.08831039 2.09908841 -0.00032800 0.00422583 0.02786822 +S 1.22677454 -1.74323916 11.25176694 0.00020320 0.00295883 -0.03936705 +S 1.22599767 0.08807325 5.21025325 -0.00034585 0.00569251 -0.01258366 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.99261787 pbc="T T T" +Mo 0.02693630 -0.05309422 -0.91099534 0.00243942 0.00443276 -0.00255220 +Mo 2.39890937 -0.52259689 5.66111532 -0.00564693 0.00062406 -0.00070410 +S 0.80365800 0.39830417 4.10959268 -0.00443927 -0.00458815 -0.00315902 +S 1.62170217 -0.97400339 10.63724761 0.00970764 0.00460970 0.00895896 +S 0.80402296 0.39853720 7.21254579 -0.00841283 -0.00716602 -0.00590001 +S 1.62195882 -0.97378494 0.64049510 0.00635197 0.00208765 0.00335636 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.4485913 pbc="T T T" +Mo -0.22480289 -0.53604529 0.02198445 0.00098458 -0.00731644 -0.00859840 +Mo 2.96660903 1.29061546 4.02428499 0.00025865 -0.00456262 0.00371501 +S 1.37021000 -1.45637944 11.56401738 0.00036928 -0.00755856 0.01264693 +S 1.37008408 -1.45687031 1.57177777 0.00166603 -0.00690214 0.01076960 +S 1.37149071 0.37066210 5.48969584 -0.00032494 -0.00290005 -0.03822658 +S 2.98573498 -0.72839857 8.45216037 -0.00295360 0.02923981 0.01969343 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.25533222999999 pbc="T T T" +Mo -0.00057658 -0.04018957 -0.74480597 0.00480589 -0.00310910 -0.01091414 +Mo 0.79172654 1.34131344 5.63507720 -0.00512937 0.00323857 0.01800752 +S 1.59313370 -0.96034019 0.80604351 0.00502403 -0.00313982 -0.01470466 +S 1.59489413 -0.96140338 10.80369334 0.00483959 -0.00321309 -0.01135393 +S 2.38643437 0.42060139 4.08292939 -0.00447398 0.00273017 0.01174129 +S 0.79146140 -0.50029297 7.18808191 -0.00506615 0.00349327 0.00722392 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.12733727 pbc="T T T" +Mo -0.02624743 0.07462309 -1.33476400 -0.00965482 0.00116969 0.01299810 +Mo 1.45950572 1.10613668 7.96799638 0.00826116 -0.00026990 -0.01398461 +S 3.05945764 0.17655513 6.52193701 0.00944102 -0.00127170 0.00003746 +S 1.56968237 -0.84623031 0.18809012 -0.01158635 0.00193805 0.00917583 +S 1.57800210 -0.86143947 10.09846382 -0.00643539 -0.00092998 0.00769932 +S -0.12804127 0.16568600 4.58576173 0.00997439 -0.00063617 -0.01592610 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.998086539999996 pbc="T T T" +Mo 0.05649247 -0.04286530 0.27752903 0.00848379 -0.00676254 -0.01405200 +Mo 1.65724533 0.87199685 9.72618201 -0.00954258 0.00759283 0.00992368 +S 1.65086306 -0.96328689 1.77545427 0.00447446 -0.00321873 -0.00221515 +S 1.64701635 1.81195213 4.99138356 0.00143872 0.00054662 0.00720543 +S 1.65440176 -0.96662255 11.55173007 -0.00005205 -0.00049129 -0.00135783 +S 1.65788742 -0.97016995 8.22772264 -0.00480234 0.00233311 0.00049587 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.45846526 pbc="T T T" +Mo -0.01909921 -0.10810863 0.53135564 0.00090292 -0.00099246 -0.00323222 +Mo 1.57709041 -0.10729252 2.60156748 -0.00741521 0.00972434 -0.01196622 +S 1.03839398 -1.55043557 7.60984753 0.01101474 0.00276837 0.00973444 +S 1.83198307 2.59190064 8.89141396 0.00326684 -0.00169440 -0.00202265 +S 1.57748425 -1.09236906 12.10070269 -0.00273629 -0.00605077 -0.00415680 +S 1.57749423 1.67384021 4.13368468 -0.00503299 -0.00375507 0.01164345 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.363011109999995 pbc="T T T" +Mo -0.66422714 -0.41177438 -1.13876095 -0.00498802 -0.00284505 0.01710102 +Mo 2.51312318 1.42496553 7.94208767 0.00100980 0.00045552 -0.01712507 +S 2.51321991 -0.41649133 6.45783505 -0.00233341 -0.00215515 -0.00318849 +S 0.93145649 -1.33230189 0.41727008 -0.00473900 -0.00263405 -0.00100171 +S 0.93107467 -1.33246281 10.40660219 -0.00524541 -0.00305269 0.00288429 +S 0.80332177 0.42775870 3.46496735 0.01629604 0.01023144 0.00132996 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.457547479999995 pbc="T T T" +Mo 0.19034977 0.02789119 0.12403391 -0.00421158 0.00382104 0.01271760 +Mo 0.98839358 1.40985915 11.15416611 -0.00031634 0.00177066 0.00715395 +S 1.04230622 -0.46204740 9.62167469 0.00335379 -0.00860897 0.00800270 +S 1.90142318 0.77289926 6.22718365 -0.00224909 -0.00313034 -0.01812212 +S 1.84039892 0.91927100 1.65586938 0.00554428 0.00797706 0.00814055 +S 1.90114983 -1.99728121 4.94508315 -0.00212107 -0.00182945 -0.01789268 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.455174150000005 pbc="T T T" +Mo -0.02697894 -0.06902662 -0.70939556 0.00179114 -0.00106415 -0.01269333 +Mo 1.56776141 -0.07941394 1.36004328 0.00201448 0.00234758 0.00224280 +S 2.22921542 0.83369775 7.44480229 0.00154745 0.00143522 0.01108063 +S 1.56679311 -1.04936627 10.85758185 0.00188199 -0.00484325 -0.00614485 +S 1.56687386 1.69684424 2.89146796 0.00239016 -0.00472482 -0.00790136 +S 1.43448560 -0.54822809 6.16372924 -0.00962521 0.00684942 0.01341611 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.89148025 pbc="T T T" +Mo 0.01522201 -0.15211047 -0.52275732 -0.00277623 0.00019722 0.00472769 +Mo 1.60679603 0.77174448 3.45542875 -0.00131928 -0.00342411 0.01191835 +S 1.60780881 2.61495301 1.86513388 -0.00158654 -0.00385679 -0.00232079 +S 3.13095401 -0.24552800 8.02014053 0.00985955 0.01036160 -0.01087664 +S 1.60772741 -1.06843447 5.01969150 -0.00127386 -0.00350539 -0.00279870 +S 1.61085262 -1.07267631 11.11411400 -0.00290362 0.00022748 -0.00064991 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.98720225 pbc="T T T" +Mo 0.02311858 0.06833222 -0.97446623 -0.00350573 -0.00205892 -0.01482478 +Mo 1.62187483 -1.99651044 5.49124794 -0.00216694 0.00586430 0.00827817 +S 1.61798478 -0.85255651 10.57379958 0.00156130 -0.00412863 -0.01195379 +S 1.61794158 -0.85260018 0.57644372 0.00191010 -0.00356381 -0.01388380 +S 1.62203598 1.68737769 7.04265776 -0.00056585 -0.00033044 0.01592464 +S 1.62157565 1.68696152 3.94031852 0.00276711 0.00421750 0.01645955 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.98590840999999 pbc="T T T" +Mo 0.27840812 0.36369889 -0.45610191 0.01056208 0.01610749 -0.00133693 +Mo 1.21901733 2.11165219 6.10053820 -0.01055704 -0.01616446 0.00149289 +S 1.87337111 -0.55646304 11.09287440 0.01023071 0.01569925 0.00238771 +S 1.87328581 -0.55663535 1.09477900 0.01085558 0.01653786 0.00219140 +S 1.21837040 -1.57201755 4.54948950 -0.01050603 -0.01633345 -0.00168048 +S 1.21838867 -1.57215370 7.65167775 -0.01058530 -0.01584669 -0.00305460 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.986146090000005 pbc="T T T" +Mo -0.40997856 0.03479109 -0.15596053 -0.01895309 0.00319691 -0.00382993 +Mo 0.79307401 -0.10651442 6.39197574 0.01905128 -0.00298645 -0.00519283 +S 2.38863754 -1.02789516 7.94271427 0.01881801 -0.00305245 0.00309445 +S 1.18455805 -0.88638730 11.39286606 -0.01850797 0.00280111 0.00215130 +S 1.18457497 -0.88640016 1.39493240 -0.01951228 0.00320894 0.00078344 +S 2.38863802 -1.02782169 4.84085630 0.01910405 -0.00316805 0.00299357 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.24817161 pbc="T T T" +Mo -0.21168410 0.02105784 -0.18377716 0.00060794 0.00628042 0.00939697 +Mo 1.34948227 1.38651353 6.25118200 0.00000100 -0.00470796 -0.01108811 +S 1.38324616 -0.89735023 1.36677115 0.00055969 0.00665337 0.00994982 +S 1.34875119 -0.45366577 7.80214351 0.00631549 -0.01016431 0.00003842 +S 2.94523337 0.46409879 4.69980780 -0.00814273 -0.00401180 -0.01697488 +S 1.38336702 -0.90117490 11.36593857 0.00065861 0.00595029 0.00867778 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.248400260000004 pbc="T T T" +Mo 0.02956268 0.06059179 0.22462910 0.01094544 -0.00489612 -0.00249597 +Mo 2.52449463 0.56422610 6.87089174 -0.01108455 0.00483237 0.00571750 +S 0.92909668 1.48590659 5.31921239 -0.01330132 0.00408220 -0.00592327 +S 1.62402988 0.98209797 11.77386920 0.01197646 -0.00546361 0.00416242 +S 1.62543690 0.98046478 1.77530791 0.00979116 -0.00441181 0.00416579 +S 0.92956690 -0.35725102 8.42288481 -0.00832720 0.00585697 -0.00562647 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.46221339 pbc="T T T" +Mo 0.22092677 -0.19622992 -0.18917928 0.00214238 0.02476424 0.00037812 +Mo 1.58073196 1.92754242 4.79544738 0.00086373 -0.02521547 -0.00038000 +S 0.99143612 -1.41014276 11.12637639 -0.00031986 0.02656522 -0.00074155 +S 1.57839624 -1.75596777 3.25251937 0.00092953 -0.02495348 -0.00041215 +S 1.47858010 1.20770997 9.50723326 -0.00436352 0.02402821 0.00140040 +S 1.58192637 -1.75460769 6.34860580 0.00074776 -0.02518871 -0.00024481 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.01164658 pbc="T T T" +Mo -0.01402672 0.08206286 0.62891262 0.00277521 -0.00226964 0.01178840 +Mo 1.58176978 -0.83940224 10.07848394 0.00267968 -0.00218414 -0.01592511 +S 1.58163907 1.00244437 8.58039027 0.00282691 -0.00235049 -0.01141530 +S 1.58079091 1.00309193 2.12871895 0.00286808 -0.00235877 0.01367958 +S 1.58082993 1.00304812 11.90461652 0.00300078 -0.00248265 0.00330075 +S 0.14902387 -0.03630488 5.42048298 -0.01415066 0.01164570 -0.00142833 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.36019353 pbc="T T T" +Mo 0.76580069 -0.43254031 0.13883955 0.00033336 -0.00026824 -0.03151647 +Mo 0.77636918 1.40393917 9.21360023 -0.01050188 0.00182528 0.07486599 +S 2.26652323 0.53107968 4.66326384 0.01393557 -0.00642744 -0.05015442 +S 0.77592719 -0.43739496 10.77157666 0.00265177 -0.00243205 -0.05021652 +S 2.36107900 -1.35351676 1.62222424 -0.00116017 0.00039015 0.06478924 +S 0.77704932 -0.43855237 7.66089925 -0.00525865 0.00691230 -0.00776782 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.38744724 pbc="T T T" +Mo 0.01584556 -0.10902988 -0.34590021 -0.00123800 -0.00203051 -0.00183636 +Mo 0.01782704 -0.11009037 9.56625028 -0.00546788 0.00000088 0.01078118 +S 1.61069718 -1.02970381 1.18834467 -0.00120182 -0.00211684 -0.01860912 +S 1.61199273 -1.03032230 11.16029290 -0.00307462 -0.00107528 -0.00333122 +S 1.61324982 -1.03107560 8.03227782 -0.00653769 0.00045023 0.01616499 +S 1.38919988 0.71808628 4.61934993 0.01752001 0.00477152 -0.00316947 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.892701020000004 pbc="T T T" +Mo 0.59091994 0.71494700 0.33326136 0.00413901 0.00179880 0.00389652 +Mo 0.60423436 -1.12206672 4.31167619 0.00051299 0.00174234 0.00656566 +S 2.18408657 1.63483870 1.93015255 0.00490875 0.00232211 -0.00440740 +S 2.36476121 -1.94385655 8.76063590 -0.01447006 -0.00952678 0.00043727 +S 2.19871565 -0.20168107 5.77743158 0.00064228 0.00198412 -0.00462993 +S 2.18476770 -0.20627229 11.87219273 0.00426703 0.00167942 -0.00186210 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.52798936999999 pbc="T T T" +Mo 0.56114743 0.29941659 0.19257980 0.00484248 0.00261974 0.09284188 +Mo 0.56324689 0.30047949 3.45755355 0.02027086 0.00878276 0.07626004 +S 0.51239591 -1.56373338 7.38321505 -0.03498081 -0.01568535 -0.06622512 +S 2.13082179 3.05129804 5.64229876 0.00000941 -0.00071363 -0.13668863 +S 0.56116675 -3.38403998 11.74568540 0.00239943 0.00133383 0.10738015 +S 2.15619803 -0.62135921 1.79446431 0.00745863 0.00366265 -0.07356832 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.87840828 pbc="T T T" +Mo 0.27920713 0.57746908 1.21240644 0.00091392 0.00237689 0.01656568 +Mo 1.88282841 -0.31719856 5.18994065 -0.00787437 0.00307780 -0.00126511 +S -1.31511688 -0.34420821 2.80652878 0.00019911 0.00197102 -0.00475572 +S 1.88360882 1.52379702 6.65362172 -0.00853050 0.00299189 0.00235028 +S 1.87411324 1.49962825 12.75149726 0.00166235 0.00223476 -0.00863777 +S 1.82878652 -1.37671003 9.68260326 0.01362949 -0.01265236 -0.00425737 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.3769502 pbc="T T T" +Mo 0.02917091 -0.00976898 0.10766157 -0.00399532 0.00410534 0.00404618 +Mo 0.02531650 -0.00314403 3.29236638 0.00373899 -0.00858969 -0.00851250 +S 1.62214635 -0.92711474 1.69944566 0.00265968 -0.00343972 0.00715203 +S 1.62469664 -0.93182678 11.67442268 -0.00313007 0.00706409 0.01322390 +S 1.67497662 2.44678941 8.27420901 -0.00659295 0.01104703 -0.01034839 +S 1.61969877 -0.92322317 4.82519190 0.00731968 -0.01018705 -0.00556122 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.35201249 pbc="T T T" +Mo 0.13600694 -0.59775141 -0.26203858 0.00194054 -0.01101696 0.00214686 +Mo 0.14572441 1.23635475 8.82201845 -0.00783573 -0.00464631 -0.00026757 +S 1.74145542 2.15919219 7.34008090 -0.00947316 -0.01025163 -0.04274849 +S 1.73105643 -1.51714453 11.28365631 0.00171664 -0.01328838 0.02042274 +S 1.66384755 -0.02770339 4.34546089 0.01140149 0.05084087 0.00313688 +S 1.73085736 -1.51766445 1.29212560 0.00225023 -0.01163759 0.01730959 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.27250825 pbc="T T T" +Mo -0.13492702 -0.12442345 0.48966698 -0.00912918 0.00467650 0.00202147 +Mo 1.11056590 -0.86147977 7.07998473 0.00893900 -0.00491766 0.01367999 +S 2.70604434 0.06037548 8.63384654 0.00286061 -0.01317520 -0.01164250 +S 1.45982518 -1.04523656 2.04224905 -0.00890769 0.00575423 0.00374849 +S 1.11036675 0.97912968 5.52708913 0.01563349 0.00393327 -0.01146980 +S 1.46014364 -1.04525475 12.03686694 -0.00939624 0.00372886 0.00366235 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.45840269 pbc="T T T" +Mo -0.01392388 -0.17228401 0.30442943 0.00031119 0.00775298 0.01373778 +Mo 1.58341399 -0.15394616 2.37669918 -0.00526737 -0.00800025 -0.00371015 +S 1.57708610 0.80802409 11.87557564 0.00210171 0.00600892 -0.00077927 +S 1.58389353 -1.93031071 3.91036503 -0.00707098 -0.01128694 0.00556709 +S 1.60287242 0.78776612 7.47451024 0.00166002 0.00001739 -0.00558784 +S 2.40426391 -0.59116797 8.76015484 0.00826544 0.00550790 -0.00922761 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.23541018 pbc="T T T" +Mo -0.22331051 0.07953841 0.24416947 0.00072193 -0.00011792 0.01043028 +Mo 2.96351904 0.15900432 6.61982195 -0.00059333 -0.00084658 -0.00106898 +S 1.36862899 -0.76243441 5.07063801 -0.00101998 0.00299070 -0.00327656 +S 1.37187585 -0.84124376 11.79335217 -0.00170250 -0.00212422 -0.00228607 +S 1.36834749 -0.76133628 8.16971411 0.00159110 -0.00247431 -0.00267216 +S 1.37157105 1.00022639 1.79532467 0.00100278 0.00257233 -0.00112652 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.10182529 pbc="T T T" +Mo 0.04273756 0.13672234 0.05716984 0.00103035 0.00777697 0.00037006 +Mo 1.64500787 0.13863691 2.10917079 0.00099016 0.00436110 0.00401158 +S 2.28572752 1.00521863 6.65125169 -0.00492248 0.00195044 -0.01323522 +S 0.68110095 -1.75340310 8.57712576 0.00054650 -0.01924951 0.00439220 +S 1.64941622 -1.64073901 3.63031489 0.00107084 -0.00024356 0.00255875 +S 1.63336112 1.11901522 11.63654020 0.00128463 0.00540456 0.00190263 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.45364553 pbc="T T T" +Mo 0.03304722 -0.04883339 0.04114845 0.00723429 0.00255660 -0.00627908 +Mo 1.62713613 -0.04978106 2.11072558 0.00715057 0.00571319 -0.00241394 +S 1.74569720 1.12904088 7.07140390 -0.01182231 -0.00981663 0.01072592 +S 1.62750573 -1.82980856 3.64346295 0.00700560 0.00676372 -0.00517597 +S 1.63133107 0.93554553 11.61006308 0.00728979 0.00159485 -0.00408466 +S 0.94375207 -0.24992855 8.35470708 -0.01685793 -0.00681172 0.00722772 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.343807119999994 pbc="T T T" +Mo -0.66608265 -0.01134594 -0.02549426 0.00746206 -0.01239386 0.00596384 +Mo 2.55342064 1.79105667 9.05578811 -0.00983086 0.00847422 0.00296912 +S 0.92900353 -0.93166746 11.51792782 0.00707793 -0.01238261 -0.00261270 +S 0.93339662 0.76452155 4.57688583 0.00147900 0.01639199 0.00291777 +S 2.55576015 -0.05178655 7.57692496 -0.01312504 0.01213395 0.02035966 +S 0.92813823 -0.93102834 1.52753895 0.00693691 -0.01222368 -0.02959769 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.987930350000006 pbc="T T T" +Mo 0.03650473 -0.07837816 -0.52401936 0.00006749 -0.00393414 -0.00154281 +Mo 0.04715514 -0.31295636 6.03190121 0.00002348 0.00285918 0.00690727 +S 1.64202858 0.60737298 4.48112420 0.00097465 0.00901865 -0.01348345 +S 1.63147520 -0.99932244 11.02432497 -0.00041480 -0.00276740 0.00439010 +S 1.64224818 0.60829245 7.58316920 -0.00083315 -0.00016867 0.00381410 +S 1.63149254 -0.99910889 1.02757067 0.00018232 -0.00500762 -0.00008522 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.92792463000001 pbc="T T T" +Mo 0.22203192 0.11639204 0.34491511 0.00269033 0.00174353 -0.01296435 +Mo 0.22245810 0.11544465 3.57698158 0.00255389 0.00177461 0.00273009 +S 0.46512242 0.28848472 8.56350159 -0.01417768 -0.00972638 -0.00111898 +S 1.81677876 -0.80459580 11.87687652 0.00302488 0.00211888 0.01112950 +S 1.81771311 1.03666717 5.13004871 0.00322328 0.00233613 -0.00291770 +S 1.81665364 -0.80496939 1.91094198 0.00268531 0.00175323 0.00314144 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.012466780000004 pbc="T T T" +Mo 0.06029081 -0.13514183 -0.57243317 -0.00043119 -0.00255983 -0.01239495 +Mo 1.65534726 0.78535697 3.08225675 -0.00061921 -0.00265117 0.00586885 +S 1.65540233 -1.05555149 1.25273626 -0.00048407 -0.00271093 0.00559167 +S 1.64019111 2.47260065 7.75644004 0.00268509 0.01441260 -0.01059676 +S 1.65538886 -1.05621950 4.58300141 -0.00064541 -0.00356035 -0.00459267 +S 1.65529886 -1.05592285 11.02572924 -0.00050519 -0.00293032 0.01612386 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.9201872 pbc="T T T" +Mo 0.29756896 0.42809765 0.24343180 0.00112281 0.00232672 -0.01070004 +Mo 0.30581338 0.43369181 10.13753848 0.00947109 0.00547285 0.00943661 +S 2.15377625 -0.34746059 5.37085444 -0.00678007 -0.00376747 0.01442558 +S 1.89211600 -0.49310141 1.80097830 0.00012001 0.00065751 -0.00440806 +S 1.89907653 1.35395095 8.58573254 -0.00423786 -0.00609934 -0.00189435 +S 1.89412148 -0.49155023 11.78396210 0.00030401 0.00140973 -0.00685974 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.00706632 pbc="T T T" +Mo -0.03598834 0.00930263 0.70337515 -0.00552032 -0.00283807 0.00384680 +Mo 1.47357835 -0.94053710 7.34808657 -0.00108646 0.00332174 -0.00509412 +S 1.55880497 0.93007303 2.25592286 -0.00064390 0.00013573 0.01560971 +S 3.06818156 -0.01905504 5.79553899 0.00597823 -0.00477880 -0.01560796 +S 3.06866130 -0.02002833 8.90026853 0.00265165 0.00476529 -0.01547307 +S 1.55866749 0.93002024 12.25089246 -0.00137920 -0.00060589 0.01671865 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.195384860000004 pbc="T T T" +Mo 0.10700631 -0.09060940 -0.36240585 0.00984263 -0.01001288 -0.00549445 +Mo 0.86376335 1.29543579 1.78375186 0.00415384 -0.00268084 0.00124701 +S 1.64306460 -0.98174113 11.19680050 0.00842159 -0.00818608 -0.00566072 +S 0.74628000 -0.50965275 7.59591379 -0.01386999 0.01296482 -0.00503258 +S 1.53543431 0.87658485 6.29978630 -0.01365954 0.01187541 0.00649051 +S 0.92298051 -0.57710393 3.31360645 0.00511147 -0.00396043 0.00845023 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.47738992 pbc="T T T" +Mo -0.00871490 0.00501678 -0.65923509 0.00413500 -0.00150861 -0.00710938 +Mo 0.78408890 1.38963247 1.41619960 0.00068642 -0.00134975 0.00211861 +S 0.59123080 -0.34186177 7.41309276 -0.00654198 0.00332736 0.01022548 +S 1.64151304 0.89382505 10.90684102 -0.00042292 0.00186503 -0.00453753 +S 0.83925049 -0.48378750 2.94698715 0.00772983 -0.00618487 -0.01090379 +S 1.38622552 1.04080017 6.12611568 -0.00558636 0.00385084 0.01020662 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.44675271 pbc="T T T" +Mo -1.06402791 -0.56026878 0.04318393 0.00140698 -0.00343395 0.03108468 +Mo 2.12709012 3.14513641 9.14232501 0.00257393 -0.00850743 -0.02820251 +S 2.12675293 -0.53814195 10.69095996 0.00313428 -0.01028144 0.01121463 +S 2.12704708 -0.53761139 7.58358672 0.00250690 -0.00927839 0.02769857 +S 0.52962844 -1.48038490 1.51020985 0.00488984 -0.00413720 -0.04007892 +S 0.62235469 0.14007490 4.48893732 -0.01451194 0.03563841 -0.00171646 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.45211606 pbc="T T T" +Mo -0.70900796 0.17540805 -0.12253450 0.00174085 0.00190551 0.05487542 +Mo 2.46603725 -1.67389300 3.87992919 0.00533987 0.00472902 -0.03963181 +S 2.46604883 0.16760509 2.33000106 0.00543963 0.00557957 0.03767226 +S 0.88583862 -0.74641935 11.51315423 0.00215979 0.00600605 -0.08275124 +S 2.46554429 0.16754913 5.43679348 0.00629871 0.00544964 0.02932849 +S 1.00746609 1.23922176 8.53409838 -0.02097886 -0.02366980 0.00050688 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.361793139999996 pbc="T T T" +Mo -0.59285015 -0.33963852 -1.24065827 -0.00517788 -0.00129356 -0.01271353 +Mo 2.58660561 1.50911762 7.83861076 0.00119927 -0.00115743 0.01198021 +S 1.00280296 -1.26043936 0.31448636 -0.00446276 -0.00011562 0.01341811 +S 2.58715578 -0.33140508 6.35610806 -0.00640769 -0.01096742 -0.02366764 +S 1.00245167 -1.26021604 10.30381227 -0.00578693 -0.00239813 0.01013206 +S 0.84871262 0.47072838 3.35972596 0.02063599 0.01593217 0.00085078 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.45883691 pbc="T T T" +Mo -0.03507419 -0.17054453 0.12359762 -0.00658307 -0.00553566 0.00790904 +Mo 0.75830847 1.21074603 2.19482850 0.00198547 -0.00198994 -0.01320809 +S 1.62314438 2.87554681 8.50554632 0.00803743 -0.00462636 0.00565286 +S 1.62366440 0.11622478 7.22408302 0.00572767 0.01731507 0.00568135 +S 0.81045678 -0.66166820 3.72753045 0.00491657 -0.00065420 0.00175823 +S 1.61696766 0.72028110 11.69360163 -0.01408407 -0.00450890 -0.00779338 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.00040657 pbc="T T T" +Mo 0.09150159 0.34211226 0.35477748 -0.00416859 0.00928513 -0.01596125 +Mo 1.68370830 1.27142713 9.80382944 -0.00213661 -0.00543046 0.01672899 +S 1.68687302 -0.58003804 1.85306430 -0.00501700 0.01146775 0.00999388 +S 1.68363016 -0.56908013 8.30643461 -0.00208669 -0.00941304 -0.00870959 +S 1.68611271 -0.57488457 11.62986630 -0.00350441 0.00057085 0.00131758 +S 1.08397980 -2.08255544 5.10839548 0.01691330 -0.00648023 -0.00336962 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.99831366 pbc="T T T" +Mo 0.03046329 0.22585010 0.00000000 0.00137122 0.01555572 -0.00000000 +Mo 1.64752005 1.60597522 6.55000019 -0.00020865 -0.01517300 -0.00000000 +S 1.64754841 -2.07766404 4.99817490 -0.00030899 -0.01691266 -0.00108538 +S 1.62556936 -0.69438455 1.55196426 -0.00027230 0.01672130 0.00098254 +S 1.64754841 -2.07766404 8.10182548 -0.00030899 -0.01691266 0.00108538 +S 1.62556936 -0.69438455 11.54803652 -0.00027230 0.01672130 -0.00098254 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.98795801 pbc="T T T" +Mo 0.27345828 0.12587947 1.08885575 -0.00440098 0.01070464 -0.00960436 +Mo 0.27225796 0.73183341 7.64461763 -0.00330391 -0.00267429 -0.00287224 +S 1.86725403 1.65266245 9.19557605 0.00079855 0.00377309 0.00184758 +S 1.86693153 1.65254545 6.09348533 0.00382015 0.00478163 -0.00182351 +S 1.86814965 -0.79418479 2.63973384 0.00275965 -0.01130592 0.00783539 +S 1.86838550 -0.79478884 12.63732144 0.00032654 -0.00527915 0.00461714 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.58971092 pbc="T T T" +Mo 0.05639662 -0.03994539 1.38683831 0.00256589 0.00081946 0.00449518 +Mo 1.65984337 -0.95759710 5.37595143 -0.00205819 0.00033628 -0.00032611 +S 1.66389641 0.88678662 8.78516516 -0.00345754 -0.00231729 -0.00381890 +S 1.66063429 0.88461728 6.84559520 -0.00192479 -0.00019822 -0.01243970 +S 1.65105225 -0.96104100 12.93779890 0.00333775 0.00195524 0.00867822 +S 1.65183555 -0.96055845 2.95254068 0.00153689 -0.00059546 0.00341131 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.128836390000004 pbc="T T T" +Mo 0.35223185 0.03253725 -0.00622916 0.00773226 -0.00588928 0.00063298 +Mo 1.14503765 1.41412915 2.04928596 0.00720681 -0.00620695 -0.00036158 +S 2.00329202 0.92229459 11.57072469 0.00804536 -0.00598710 0.00130013 +S 1.19465689 1.07784633 6.55687252 -0.01496901 0.01199540 -0.00123707 +S -0.39591204 -1.68299337 8.48361089 -0.01504812 0.01228518 0.00113366 +S 1.19681431 -0.45908479 3.57245390 0.00703270 -0.00619726 -0.00146812 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.01083097000001 pbc="T T T" +Mo 0.00569243 -0.25714944 -0.03182583 -0.00343553 -0.00168383 0.00768840 +Mo 1.60154928 0.66416554 9.41470004 -0.00351707 -0.00172040 -0.00609910 +S 1.60175364 -1.17749669 7.91431108 -0.00328647 -0.00159041 -0.00277529 +S 1.60190801 -1.17742857 11.24036729 -0.00341609 -0.00174839 -0.00056862 +S 1.60084981 -1.17796885 1.46696050 -0.00327581 -0.00157718 0.00400824 +S 1.40015391 0.56165681 4.63384224 0.01693097 0.00832021 -0.00225362 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.452986429999996 pbc="T T T" +Mo 0.00882789 0.91032763 -0.31313637 -0.00078242 -0.00059144 -0.00767688 +Mo 1.60203325 1.85375872 8.78386480 0.00056065 -0.00825480 0.01465928 +S 1.60564687 1.67678382 4.13302299 0.00011907 0.02623241 -0.00191491 +S 1.60392921 -0.01061917 1.15437707 -0.00094036 0.00026343 0.02714241 +S 1.60198225 -1.82897167 7.22563268 0.00060833 -0.00895358 -0.00604717 +S 1.60204261 -1.82965908 10.33328886 0.00043474 -0.00869601 -0.02616274 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.987706749999994 pbc="T T T" +Mo 0.41709566 -0.23991400 1.12768076 -0.00430221 0.00840070 0.00610801 +Mo 1.71823898 2.47666306 7.68975424 0.00250271 -0.00151191 -0.00202097 +S 2.01222225 -1.15994195 12.67651402 -0.00340725 -0.00699019 -0.00018306 +S 2.01191467 -1.16101552 2.67930735 0.00024445 0.00328637 -0.00051334 +S 1.71820668 0.63487217 9.24114138 0.00243410 -0.00154644 -0.00184938 +S 1.71818977 0.63491609 6.13828719 0.00252819 -0.00163853 -0.00154126 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.58954386 pbc="T T T" +Mo -0.59971687 0.45341473 -1.31988091 -0.00491486 0.00152279 -0.00547709 +Mo 0.97968701 -0.46260635 7.79100173 0.00361367 0.00268694 0.00479174 +S 2.57317239 -1.38249930 6.32179943 0.00424687 0.00115994 0.00737290 +S 0.99595732 -0.46858301 0.22930902 -0.00721910 0.01007286 -0.00840471 +S 0.97201438 1.38539788 4.38243521 0.00640061 -0.00624074 0.00358834 +S 2.58938903 2.29650526 10.21433453 -0.00212718 -0.00920179 -0.00187119 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.36955589 pbc="T T T" +Mo -0.09966407 0.09644993 0.01190881 -0.01061457 0.00711664 -0.00837701 +Mo 3.08576613 0.10013026 9.92588600 0.01077217 -0.01107428 0.00317943 +S 1.49054974 -0.82077402 8.38983013 0.00360616 -0.00100816 0.01881111 +S 1.49289267 -0.82246281 11.51901629 0.00169454 0.00023345 -0.00800591 +S 0.00731723 -0.06341759 4.98230945 -0.00813168 0.00648625 -0.00795311 +S 1.49532849 -0.82451509 1.54716366 0.00267339 -0.00175390 0.00234549 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.992928299999996 pbc="T T T" +Mo 0.04770004 -0.00074123 -0.40264099 0.00695427 0.00404323 -0.00341019 +Mo 2.40181937 -0.49012948 6.10707879 -0.00565390 -0.00414186 -0.00974935 +S 1.64291813 -0.92152077 1.14861171 0.00613575 0.00394719 -0.00593350 +S 0.80684587 0.43087721 7.65844148 -0.00752045 -0.00614005 0.00970447 +S 0.80672444 0.43048072 4.55492924 -0.00753975 -0.00230390 0.01755370 +S 1.64266999 -0.92158335 11.14590392 0.00762409 0.00459539 -0.00816512 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.65639711 pbc="T T T" +Mo 0.19057497 -0.02076849 -0.21167155 0.01510737 0.00565074 -0.01098682 +Mo 1.92714478 0.89621012 2.05251460 -0.00740691 -0.00790790 0.00362642 +S 1.93299746 2.74082331 3.54842281 0.00018312 -0.00182237 0.00173201 +S 2.21847341 0.90984774 8.12804605 -0.00285028 0.00406988 0.01361370 +S 1.79409520 0.89694725 11.39241515 0.00470057 -0.00271207 -0.01273091 +S 0.37285008 -0.01379672 5.55390331 -0.00973387 0.00272172 0.00474560 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.0103047 pbc="T T T" +Mo 0.05218572 -0.10181863 0.00567177 0.00148330 -0.00376598 0.00710373 +Mo 1.64736584 -1.02186213 9.45038133 0.00071764 -0.00371197 -0.00625968 +S 1.68287933 -1.24984954 4.66400540 -0.00523229 0.01904107 -0.00044230 +S 1.64710381 0.82046496 11.27581813 0.00081048 -0.00433113 0.00003875 +S 1.64732685 0.82009596 7.94984227 0.00063435 -0.00331876 -0.00243652 +S 1.64704487 0.81930130 1.50428260 0.00158651 -0.00391324 0.00199603 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.44840361 pbc="T T T" +Mo 0.14978395 0.08286101 -0.05575969 0.00564209 0.00647589 0.00528657 +Mo 0.93919068 1.46853200 2.01340405 0.01098190 0.00352429 -0.01131557 +S 1.80158945 0.97352597 11.51269209 0.00947792 0.00426882 -0.00309112 +S 0.99290321 -0.40273498 3.54421580 0.00423814 0.00751733 -0.00108295 +S 0.93843346 -2.39895871 6.80917706 -0.01472372 -0.01150568 0.00553085 +S 0.93774306 0.35599259 8.09102308 -0.01561633 -0.01028065 0.00467222 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.491704139999996 pbc="T T T" +Mo -0.40683256 0.40889248 -0.04767184 -0.00353625 0.01660231 -0.01031116 +Mo 2.74484051 -1.48127454 8.95782664 -0.04691331 -0.04950853 -0.05205282 +S 2.76681278 -0.69552311 6.80440287 0.04328924 0.06024049 0.11826702 +S 1.18774473 1.32770313 1.50945106 -0.00286139 0.01543964 -0.00450681 +S 1.19904653 1.34093457 11.48001963 -0.00317655 0.01783933 -0.05517023 +S 0.58186589 -1.26415338 5.26372559 0.01319825 -0.06061324 0.00377401 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.36530276 pbc="T T T" +Mo -0.07293732 -0.00412564 -0.06809162 -0.00798157 0.00311618 0.01869397 +Mo 1.49734519 0.91718013 3.95460150 0.00450931 0.00015006 0.00554372 +S 1.52319700 0.91637643 11.47606194 -0.00697267 0.00129439 -0.00915927 +S 1.52236398 0.91637415 1.48763880 -0.00875845 0.00401076 0.02534828 +S 1.35232828 -0.79356256 8.43273886 0.01953451 -0.01603768 -0.00432390 +S 3.09193926 -0.00435736 5.43861355 -0.00033114 0.00746628 -0.03610280 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-45.0026323 pbc="T T T" +Mo -0.14523746 -0.02031063 0.12308022 -0.01088829 -0.00559264 0.00039931 +Mo 1.11612285 0.78814224 6.66984812 0.01086687 0.00545255 -0.01154974 +S 1.11621659 -1.05346056 8.22163119 0.01446653 0.00595110 0.00615023 +S 1.44967268 0.90045285 11.67095468 -0.01088244 -0.00551658 -0.00066340 +S 1.44961090 0.90044330 1.67525002 -0.01071917 -0.00551516 -0.00068681 +S 2.71197773 1.70924226 5.11729635 0.00715650 0.00522074 0.00635042 diff --git a/example/python_pkg/MoS2_learn/DRAFFLE/DOutput_VASP/unrlxd_structures_seed0.xyz b/example/python_pkg/MoS2_learn/DRAFFLE/DOutput_VASP/unrlxd_structures_seed0.xyz new file mode 100644 index 00000000..8cd0bafe --- /dev/null +++ b/example/python_pkg/MoS2_learn/DRAFFLE/DOutput_VASP/unrlxd_structures_seed0.xyz @@ -0,0 +1,1600 @@ +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-31.345499219999997 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.44080926 -0.13330698 10.33521468 +Mo 2.04352562 0.54758223 4.25739534 -1.51156456 0.83276928 -2.55793407 +S 2.16540613 1.35058841 8.82161892 -0.35581911 -1.41575479 -2.61770114 +S 1.22611009 -0.19982514 10.07020303 -0.47025677 0.84958564 -3.36294164 +S 1.59500003 0.00000000 11.95000038 1.24389396 0.73935619 -4.98372106 +S 0.00000000 0.00000000 2.35000007 1.53455575 -0.87264935 3.18708323 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-30.44538925 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.12273912 -0.08045833 -3.73131368 +Mo 1.54515628 0.94965094 11.15000021 -0.15549127 0.04530660 3.78003581 +S 1.99375004 1.72663808 6.35000034 -1.00822325 0.45673462 -1.47016385 +S 1.95637920 -1.95197922 7.08922415 0.47606436 -0.12071361 3.58168468 +S 1.49531253 -1.72663808 4.04999995 1.13905096 -0.64457287 1.68938774 +S 1.54515628 0.08633190 3.35000028 -0.57413992 0.34370360 -3.84963069 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.529101020000002 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.28076860 -0.20390412 -3.03349072 +Mo 1.54515628 -0.94965094 11.15000021 -0.10145051 0.07602821 3.01229665 +S 1.09656252 -1.20864666 3.45000001 4.39130749 -0.57569200 -3.99674256 +S 3.09031256 0.00000000 5.65000029 -0.65314307 -1.32732139 5.60297464 +S 1.59500003 0.34532762 4.55000015 -2.94749040 2.86503521 3.96241311 +S 0.00000000 0.00000000 2.35000007 -0.96999210 -0.83414590 -5.54745112 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-28.58501295 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.17365081 0.25360807 2.69740249 +Mo 1.54515628 -0.94965094 1.94999998 -0.21924479 -0.55041458 -3.16927351 +S 1.00769743 -1.72926794 4.11098049 2.13268777 0.88950689 -6.46701359 +S 1.49531253 -0.17266381 5.25000020 -1.66152862 1.64263729 -3.75289048 +S 1.49531253 2.24462950 6.35000034 -0.42070771 -1.84165076 4.55263398 +S 2.04767369 0.77768317 7.51144445 -0.00485746 -0.39368692 6.13914110 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.78978044 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.06948682 0.13993408 -3.82981122 +Mo 1.64484378 0.94965094 11.05000048 0.04418550 -0.02369909 3.47505257 +S 1.39562503 1.03598285 7.35000036 -0.35504556 -0.55324714 4.20225939 +S 0.00000000 0.00000000 2.35000007 -0.01772363 -0.14899752 -1.54283822 +S 2.96000890 0.08030516 6.68384850 0.42632512 0.50941680 -3.76700836 +S 1.59500003 0.34532762 3.45000001 -0.02825462 0.07659287 1.46234584 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.193184259999995 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.65586672 0.33738306 -0.35604449 +Mo 1.29593752 -1.89930189 8.34999999 -0.07723372 0.26893895 2.56636125 +S 1.54515628 -0.94965094 11.65000041 0.58367113 0.19621786 -2.20122630 +S 1.35755819 1.78991144 6.89293594 -0.23168472 0.77859760 0.93903873 +S 1.59500003 -0.86331904 1.45000007 0.03234936 -0.71024507 2.18268443 +S 1.40723985 -0.24382940 5.59328576 0.34876467 -0.87089240 -3.13081361 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.134914370000004 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.66661543 -1.66908686 -0.32986238 +Mo 2.43329937 0.62132516 4.52076387 -0.24835556 0.09356769 -0.54622593 +S 1.54515628 0.94965094 1.45000007 0.47253785 0.35867408 1.61745501 +S 1.48783171 0.08559750 11.35604868 0.45946659 0.66777081 0.70933195 +S 2.77493680 0.57430604 8.46122793 0.77408555 0.74426704 -5.08926781 +S 1.25166265 1.54531767 9.08114270 -0.79111900 -0.19519276 3.63856916 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.56233470000001 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.51290970 0.20121586 2.07219343 +Mo 1.59500003 0.86331904 10.25000030 -0.09766419 0.21697630 -0.49086820 +S 1.19502976 -1.78883462 2.16020184 -0.48318061 0.52204710 -4.49633158 +S 1.88726925 1.24628777 4.67941613 -0.57552570 0.46265183 5.17694498 +S 0.29906251 0.34532762 3.95000022 0.92910751 -1.15278115 -1.68283518 +S 1.54515628 -0.94965094 11.65000041 0.74017269 -0.25010994 -0.57910345 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.88808161 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.22551597 -3.25748501 0.53926821 +Mo 1.54515628 0.94965094 10.25000030 0.38330092 0.23440076 -0.36305537 +S 1.37325681 -0.34338012 5.37749576 0.41241036 -0.65354271 3.68305488 +S 1.48100715 1.40827848 4.63423940 -0.49448057 0.66430642 -3.44776347 +S 1.59500003 -0.86331904 11.65000041 0.31359592 -0.38849309 -1.22108687 +S 1.22845547 -1.45178920 1.67951563 0.61068935 3.40081364 0.80958263 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.04446778 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.45640979 0.19707258 -0.77758348 +Mo 1.54515628 0.94965094 2.85000008 0.71214161 0.72920648 -0.85257682 +S 1.59500003 -0.86331904 1.45000007 -0.51827016 -0.79035959 -0.22757848 +S 1.49531253 -0.86331904 4.35000030 -0.42568576 -0.83804603 -0.74199812 +S 0.49843751 0.34532762 5.55000017 0.20144366 0.44105973 4.17343067 +S 1.54515628 -0.94965094 11.65000041 0.48678045 0.26106683 -1.57369378 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.025275210000004 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.21210129 -0.13882532 0.74662102 +Mo 1.99375004 -1.20864666 7.85000057 -0.48312871 -0.63701462 2.93358192 +S 1.95472100 0.63130633 6.32801360 -1.08347009 0.33498017 -1.11819446 +S 1.64484378 -0.94965094 1.55000009 -0.15746572 0.07874038 -1.26307942 +S 0.87880753 -0.47889159 4.62894778 0.51404196 0.09877446 -1.00433643 +S 0.24930070 -0.30214092 9.44436339 0.99792127 0.26334494 -0.29459263 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.08000868 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 2.29352681 0.91818287 0.72950736 +Mo 1.54515628 -0.08633190 6.55000019 0.05192150 0.05985515 0.19479513 +S 2.19923572 1.27098291 1.72564770 -1.78123280 -1.25823261 -0.58676848 +S 1.54515628 2.67628902 3.85000010 0.04524369 0.16366166 2.98178018 +S 1.59500003 0.86331904 11.65000041 -0.58611111 0.08586902 -0.30035235 +S 1.54515628 2.67628902 9.25000067 -0.02334809 0.03066391 -3.01896184 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.26564577 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.38281291 -0.53520010 0.98961576 +Mo 0.84734377 1.46764237 6.55000019 0.26173897 0.79184692 0.74756933 +S 2.46264349 0.59020873 8.07727566 0.13653669 -0.59505597 -2.25698264 +S 0.79750001 0.34532762 9.85000061 -0.00631469 -0.44911968 -0.40025783 +S 1.64484378 -0.94965094 1.55000009 -0.55015858 0.28975358 0.06853115 +S 1.64484378 -0.94965094 11.55000068 -0.22461530 0.49777525 0.85152422 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.86921128 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.51452238 -2.14491961 -2.27331749 +Mo 2.24556837 -1.32314254 7.16214189 -1.11262943 0.39669152 -1.78574917 +S 1.61303161 0.57685662 1.44216385 -0.20859560 2.44272631 2.51532061 +S 0.41282023 -0.29270997 5.51113676 1.04674321 -0.37623463 2.14682408 +S 2.34265629 1.29497856 10.05000007 -0.04102622 -0.09166124 -4.46371764 +S 2.35424174 -1.31755924 11.19179989 -0.19901434 -0.22660235 3.86063960 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.046607099999996 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.71756813 -0.57134156 -1.60149295 +Mo 0.94703127 -1.12231475 7.85000057 0.70497417 -0.35451378 0.59402036 +S 0.95534549 0.47194412 6.43752763 0.08004155 4.17679189 -4.34853706 +S 2.65788906 0.03910383 9.27569124 -0.75289271 -3.81336216 3.99757066 +S 2.62616544 0.33043992 2.98032220 -0.93781506 0.68796297 1.97566220 +S 1.54515628 -0.94965094 1.45000007 0.18812393 -0.12553736 -0.61722321 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.349970750000004 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.82533273 0.95434525 -1.76453023 +Mo 1.49531253 1.72663808 8.05000003 0.25953910 0.00672212 0.06893652 +S 1.54515628 -0.08633190 6.55000019 -0.23530262 -0.14041380 0.38312193 +S 1.54515628 0.94965094 1.55000009 0.76516643 -0.61333162 0.51856951 +S 0.71186662 -0.23854250 3.23047496 0.54244505 -0.02730941 0.87136023 +S 1.54515628 0.94965094 11.55000068 0.49348478 -0.18001254 -0.07745796 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.135690690000004 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.21703144 -0.62521317 -0.84535819 +Mo 2.81726693 -0.29663188 9.99744458 4.47142279 2.80992002 -5.09327578 +S 0.79750001 0.34532762 3.25000016 0.47589375 0.24098380 0.59433102 +S 1.19625002 -1.20864666 8.45000050 0.16479375 -0.16769086 0.24373121 +S 1.64484378 -0.94965094 1.55000009 -0.19212071 0.32887911 0.67925558 +S 1.64484378 -0.94965094 11.55000068 -5.13702103 -2.58687890 4.42131617 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.50262196 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.70344884 -0.59122662 -1.86182050 +Mo 1.29593752 0.51799142 4.65000027 3.80480624 1.18053329 0.41092014 +S 1.64484378 -0.94965094 1.55000009 -1.52241285 -0.33392214 -3.90861512 +S 1.64484378 -0.94965094 11.55000068 -0.49614873 0.32207275 -0.02299006 +S 0.35466285 -0.43576618 6.41095395 -3.01197643 -0.87212785 0.26498572 +S 2.92977692 -0.35675158 3.06997371 0.52228292 0.29467057 5.11751981 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.51009652 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.64036593 0.56877626 -0.03003314 +Mo 1.69468753 0.86331904 3.05000012 -0.41593401 -0.19834911 2.53262456 +S 1.69468753 1.89930189 9.85000061 0.07144448 -0.47625511 -0.42665734 +S 1.69468753 -1.03598285 4.65000027 0.03270023 0.43305871 -1.09177683 +S 1.64484378 -0.94965094 1.55000009 0.07377292 -0.14332124 -0.66076255 +S 1.64484378 -0.94965094 11.55000068 -0.40234955 -0.18390951 -0.32339470 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.77326534 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.20341139 -0.03087760 -2.98147301 +Mo 0.79750001 -1.38131046 1.75000013 0.12814011 -0.14992302 1.12967762 +S 1.01445423 -1.37207485 4.07703040 0.33489544 0.34512404 0.28204498 +S 0.47104913 0.11388428 5.89305733 -0.06085442 -0.23425495 0.59451765 +S 1.54515628 0.08633190 10.94999997 0.07016626 0.13864041 2.20031564 +S 1.41428116 -1.11702653 7.73711339 -0.26893600 -0.06870888 -1.22508289 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.43961288 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.77794377 0.03872178 -1.16071925 +Mo 0.24921875 0.08633190 6.35000034 0.03533963 0.33295364 -0.46702201 +S 1.83220201 2.10227559 3.14506291 -0.25927941 -1.23229726 0.28876569 +S 1.79437503 -0.86331904 4.85000012 0.18612603 0.14161522 1.83421060 +S 1.64484378 -0.94965094 11.55000068 -0.52951050 0.25297549 -0.03346203 +S 1.64484378 -0.94965094 1.55000009 -0.21061952 0.46603113 -0.46177300 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.3882682 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.13001539 0.29968331 0.46170053 +Mo 1.97671160 -1.04918717 11.01938527 -0.68571445 2.19585033 -0.76781959 +S 0.30406985 0.20336637 9.38751807 0.41113936 -2.46192391 -0.11441990 +S 1.39562503 -0.86331904 4.95000024 0.46878307 0.00756970 -1.76210688 +S 0.69781251 0.51799142 3.25000016 -0.25616676 -0.26679659 3.67698136 +S 1.59500003 -0.86331904 1.55000009 -0.06805662 0.22561717 -1.49433551 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.75454452 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.02163068 -0.60011336 -0.27024270 +Mo 0.99687502 -0.69065523 8.25000026 0.06272566 -1.38232044 0.68191975 +S 0.95023539 0.31597953 5.01481110 -0.09196291 0.00502977 -0.80351577 +S 1.64484378 -0.94965094 11.55000068 -0.61861035 0.35452508 -0.44434316 +S 1.64484378 -0.94965094 1.55000009 -0.53908634 0.31623231 0.23778706 +S 2.59187505 0.17266381 6.75000043 0.16530325 1.30664664 0.59839482 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.81897212 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.39016652 -0.35322720 1.68602983 +Mo 1.92315168 -0.95480134 2.20261993 -0.55060898 0.36577498 -0.19604813 +S 1.59500003 0.86331904 11.55000068 0.39221590 0.17629158 2.83398305 +S 2.85038560 0.08942612 10.18104445 0.37303894 -0.33650205 -2.61361360 +S 0.29906251 0.00000000 3.74999998 0.28681915 -0.38404734 -0.02522541 +S 2.21265163 0.45531349 8.42956564 -0.89163152 0.53171003 -1.68512573 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.27904015 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.19007080 0.62141201 1.48737838 +Mo 1.54515628 -1.29497856 3.25000016 -0.00170749 -0.72321434 -1.36063788 +S 1.54515628 -0.08633190 6.55000019 0.00668857 -0.38309964 1.02035821 +S 0.92081196 -0.33887015 9.95141440 0.34448919 0.42127490 -1.51561150 +S 1.54566091 2.38347638 4.77546686 -0.00050289 1.19732810 -0.97396294 +S 1.54515628 0.94965094 11.55000068 0.84110343 -1.13370103 1.34247573 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.56964403 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.39671372 0.34122526 0.12737567 +Mo 1.16325110 0.41675775 3.41000676 -0.39376313 -0.29053354 1.93096226 +S 2.79125005 -0.51799142 4.95000024 0.07732511 0.56497560 -0.40041427 +S 1.64484378 -0.94965094 1.55000009 0.20708990 -0.05937067 -0.43165263 +S 1.63585088 1.83763368 9.92323614 -0.03815009 -0.37329886 -0.86126560 +S 1.64484378 -0.94965094 11.55000068 -0.24921551 -0.18299779 -0.36500544 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.50795352 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.24691011 0.91762820 -5.28336788 +Mo 1.51745305 -0.42229930 1.56143638 -0.17903420 -6.03388420 -0.21202371 +S 1.64484378 -0.94965094 8.15000054 -0.01933089 0.18452946 1.53970377 +S 1.59500003 1.89930189 9.85000061 -0.04983394 -0.43338119 -3.18930204 +S 1.64484378 -0.94965094 11.55000068 -0.48344349 -0.24024477 0.08379838 +S 1.90976800 0.68329536 3.16118452 0.97855264 5.60535251 7.06119148 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.815075070000006 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.12054982 -0.42977624 -0.32876537 +Mo 0.24921875 0.08633190 6.35000034 -1.79539229 0.25594687 -2.83891311 +S 1.64484378 -0.94965094 1.55000009 -0.24025167 0.22419455 -1.23516138 +S 1.26523971 1.80710214 10.28013609 0.27775792 0.24821857 1.71965622 +S 1.82947019 -0.84891595 4.79979373 -0.42356579 -0.30724063 0.48416760 +S 1.44817901 0.18922960 8.08051294 2.06090201 0.00865688 2.19901603 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-42.76886949000001 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.76220352 -0.61905954 -1.05672388 +Mo 0.84734377 -1.46764237 4.75000000 -1.30109808 -0.68626286 2.53864582 +S 1.64484378 -0.94965094 1.55000009 0.00410039 0.13670180 -3.14495251 +S 0.79750001 0.34532762 6.35000034 0.43595016 0.25162293 -0.56274762 +S 0.79750001 0.34532762 3.25000016 0.63248699 0.66137706 2.33097019 +S 1.64484378 -0.94965094 11.55000068 -0.53364298 0.25562061 -0.10519199 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.65047755999999 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.02175994 -0.43436987 -2.80301204 +Mo 0.79750001 -1.38131046 1.85000006 -0.82790726 -0.85121688 1.44091583 +S 1.54515628 -0.94965094 11.55000068 1.03797167 0.56014966 -0.31783057 +S 1.64484378 1.81296998 5.05000036 -0.21713007 0.10780517 3.60085138 +S 0.74765626 0.43165952 3.35000028 0.84436406 0.69326864 -0.13045776 +S 0.74765626 0.43165952 6.75000043 0.18446154 -0.07563672 -1.79046685 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.78673797 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.76874746 -0.40066864 0.99306744 +Mo 0.00000000 0.00000000 3.25000016 0.36959446 3.97837011 -3.56163237 +S 1.64484378 0.94965094 11.55000068 -0.37762212 0.15406430 -0.61779128 +S 1.59564065 1.15961064 4.66590169 -0.09490905 -3.73719825 2.84428238 +S 1.69468753 -1.89930189 9.85000061 0.00779985 0.48967089 -0.55516017 +S 1.64484378 0.94965094 1.55000009 -0.67361061 -0.48423842 0.89723401 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.4103866 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.34113182 -0.83026649 0.14676210 +Mo 0.79750001 -1.38131046 1.85000006 0.22079043 0.15240996 0.29843602 +S 1.40193873 -0.87900478 8.27588526 1.34741091 -1.62616625 -2.68626374 +S 1.54515628 -0.94965094 11.55000068 1.18826947 0.67325323 -0.10833761 +S 2.21881641 -0.41230347 6.63129614 -1.58230151 -0.67445113 -5.39705401 +S 3.09884000 -0.04512859 8.90933946 0.16696252 2.30522068 7.74645726 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.3320761 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.07940424 0.64138585 0.00551257 +Mo 1.62773512 2.14959927 6.62256422 -0.97951401 -2.11422528 1.64889876 +S 1.59500003 0.34532762 5.15000008 0.33350755 -0.17640917 -1.20670702 +S 1.64484378 0.94965094 11.55000068 -0.53576513 -0.25778942 0.02407090 +S 1.64484378 0.94965094 1.55000009 -0.53854955 -0.29213708 0.03890859 +S 1.56883721 -0.04337359 8.27541676 0.64091690 2.19917510 -0.51068380 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.46959268 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.01537874 0.45488823 -0.40414059 +Mo 0.00000000 0.00000000 3.25000016 2.69445587 -2.64759377 -5.10320409 +S 1.77917952 0.76787721 4.63131991 -2.85206055 2.73113658 3.27149311 +S 1.64484378 0.94965094 1.55000009 -0.70614539 -0.26784546 0.98725493 +S 1.95463929 -1.81484972 6.34861946 0.41160776 0.00638226 1.07734863 +S 1.64484378 0.94965094 11.55000068 -0.56323644 -0.27696785 0.17124801 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.83653615 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.08337611 0.61716871 0.00000000 +Mo 1.64484378 -1.81296998 6.55000019 0.00108706 -1.37595617 0.00000000 +S 1.64484378 0.94965094 11.55000068 -0.54212141 -0.34562847 -0.03951197 +S 1.64484378 1.81296998 8.05000003 -0.00011018 0.72502219 1.06528993 +S 1.64484378 1.81296998 5.05000036 -0.00011018 0.72502219 -1.06528993 +S 1.64484378 0.94965094 1.55000009 -0.54212141 -0.34562847 0.03951197 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.97190381000001 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.72641817 0.88725970 -2.00207603 +Mo 0.79750001 -1.38131046 1.85000006 -1.35199721 0.75034935 3.97861757 +S 0.79750001 1.38131046 7.24999985 -0.72345418 -0.00710744 0.23178057 +S 1.54515628 0.94965094 11.55000068 -0.29766639 -0.73484213 -0.17946934 +S 2.94576399 0.02460573 8.55434081 0.77444537 -0.02636926 -0.28128812 +S 1.88046048 -0.08425070 3.75201528 0.87225424 -0.86929023 -1.74756465 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.954086419999996 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.57971370 -0.04280682 -0.52747140 +Mo 1.54515628 -2.33096141 6.25000022 -1.12397990 0.75131941 0.27135509 +S 1.11083173 -0.33481137 2.78780516 -0.97435703 -1.57676559 4.45910840 +S 0.87222253 -0.52575415 8.09048246 1.92540788 -0.69798708 -0.44975083 +S 1.56153246 1.36836236 4.68758625 -0.80107424 -0.30367707 1.88577726 +S 1.64484378 0.94965094 1.55000009 1.55371698 1.86991716 -5.63901851 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.51010547 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.64042706 0.56900370 0.02976782 +Mo 1.69468753 0.86331904 10.05000007 -0.41574725 -0.19826327 -2.53251764 +S 1.64484378 -0.94965094 1.55000009 -0.40278030 -0.18416238 0.32382528 +S 1.69468753 1.89930189 3.25000016 0.07168343 -0.47646880 0.42683474 +S 1.69468753 -1.03598285 8.45000050 0.03277377 0.43322337 1.09203421 +S 1.64484378 -0.94965094 11.55000068 0.07364328 -0.14333261 0.66005559 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.23601129 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 2.46924181 -0.67331344 1.07197100 +Mo 1.90166485 -1.04261720 5.34500814 0.21872600 0.16427988 0.08572854 +S 1.75838546 -0.91038969 11.48804333 -1.85833664 0.16975877 0.02112694 +S 2.55914046 0.54049010 9.72605467 -0.14024345 0.24098733 -0.51507985 +S 1.64484378 -0.94965094 1.55000009 -0.48261691 0.28223054 -0.04833342 +S 0.34890626 -0.08633190 6.85000016 -0.20677082 -0.18394307 -0.61541321 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.62325843 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.89815465 1.40898668 2.13241158 +Mo 2.40103423 -0.41239667 9.87994665 -0.23861771 1.26699509 -0.95978838 +S 0.79750001 1.38131046 6.64999992 -0.42795095 -0.17880828 -0.59934990 +S 1.20980711 1.19553471 1.81210409 1.36908966 -1.01757017 -1.82640741 +S 1.54515628 0.94965094 11.55000068 0.26269082 -0.82965697 1.78874206 +S 0.84734377 -1.29497856 8.34999999 0.93294284 -0.64994635 -0.53560795 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.39327425 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.31112508 -0.67974045 -1.10672041 +Mo 1.79437503 0.69065523 6.35000034 -0.74061155 0.38166585 0.20092321 +S 2.76242016 0.18325753 3.20153168 -0.55978268 0.41569335 0.24810051 +S 1.64484378 -0.94965094 11.55000068 -0.53644438 0.30193834 -0.03415353 +S 1.64484378 -0.94965094 1.55000009 -0.10539869 -0.09678921 -1.00279311 +S 1.74453128 -1.12231475 4.85000012 0.63111222 -0.32276788 1.69464333 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.582630380000005 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.13204008 -1.02092388 1.04124494 +Mo 0.00000000 0.00000000 3.25000016 2.20980419 -2.03040907 -0.34767492 +S 1.92031248 -1.18927554 4.89800616 -1.62316624 1.75093993 -0.54415783 +S 1.64484378 -0.94965094 11.55000068 -0.11373640 0.48180235 -0.67059642 +S 1.64484378 -0.94965094 1.55000009 -1.08353771 0.57807270 1.16683358 +S 0.79750001 0.34532762 9.85000061 0.47859607 0.24051797 -0.64564935 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.81035337 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.92175660 0.04918050 -0.78326310 +Mo 2.64171880 -0.43165952 6.75000043 -0.10386913 -0.09889778 -0.05048265 +S 1.02298108 -1.35347944 8.25314307 0.09796669 -0.02459404 -0.83379036 +S 1.64484378 1.81296998 3.45000001 -0.18482929 -0.19648673 1.81092665 +S 1.64484378 -0.94965094 1.55000009 -0.23910813 -0.06870650 -0.26370931 +S 1.64484378 -0.94965094 11.55000068 -0.49191674 0.33950454 0.12031877 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.82645518 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.75368195 -0.41583427 -0.11627070 +Mo 0.94169032 0.15213823 3.22273273 -1.76768411 1.17754288 1.22418249 +S 2.59636727 0.61760192 6.74922429 -0.20998987 0.31535740 1.12610175 +S 1.36790478 -0.69848324 8.47994811 0.16136976 -0.34062259 -1.69774559 +S 1.64484378 -0.94965094 1.55000009 1.48910034 -0.93778413 -0.61918117 +S 1.64484378 -0.94965094 11.55000068 -0.42647807 0.20134070 0.08291322 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.80649493000001 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.80607912 -2.87076793 -1.98296739 +Mo 2.80033279 0.29698163 4.57627282 0.73778416 1.01795286 -1.34550301 +S 2.13966181 -0.21791442 6.47405209 -0.95630255 -0.56395446 1.77984370 +S 1.58597290 0.99169536 8.30691586 0.24073585 -0.32339629 -0.58810948 +S 1.64484378 -0.94965094 11.55000068 -0.18764728 0.39905592 -0.35411549 +S 1.34109079 -1.14107265 1.48704973 1.97150894 2.34110989 2.49085167 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.3400793 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.55319437 0.59238602 0.40548495 +Mo 1.09656252 -0.17266381 9.15000017 0.04810706 -0.07269689 1.41204726 +S 1.59500003 0.86331904 1.55000009 -0.14273489 -0.59065322 -3.00189724 +S 0.89718752 -0.34532762 4.95000024 0.42933916 -0.15488797 -0.94429778 +S 2.44234379 -0.43165952 3.25000016 -0.23164610 0.76072788 3.32512100 +S 2.66075217 0.76470032 10.72194327 0.45012915 -0.53487581 -1.19645820 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.45792374 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.90010521 -0.55605766 -2.35616184 +Mo 0.79750001 -1.38131046 1.85000006 -1.49482017 -0.33902589 0.99831615 +S 0.74765626 0.43165952 3.35000028 1.13119525 0.30420106 -2.73436204 +S 1.42054414 0.09679752 5.01293128 0.19857726 -0.01362203 4.35167736 +S 1.55476176 -0.04160962 8.19809598 0.06665776 0.00314730 0.02836042 +S 1.54515628 -0.94965094 11.55000068 0.99849512 0.60135722 -0.28783005 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.97340655 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.18193736 -0.79211089 -1.60789272 +Mo 1.24609377 1.29497856 4.85000012 0.73331405 0.69290190 -0.40912939 +S 1.64484378 -0.94965094 11.55000068 -0.47704411 0.23904687 0.16403726 +S 1.22132296 -0.57424907 3.27512971 -1.10761771 1.35007033 6.93779605 +S 1.64484378 -0.94965094 1.55000009 0.94074155 -1.05156237 -6.87720690 +S 1.36134014 -0.49957035 6.29823465 -1.27133114 -0.43834585 1.79239569 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.27984092 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.76604845 0.52574385 0.99445672 +Mo 0.00000000 0.00000000 3.25000016 0.30049525 0.39367209 -1.29292572 +S 1.69468753 1.89930189 9.85000061 -0.00760906 -0.50193662 -0.57326037 +S 1.59500003 -0.86331904 4.75000000 -0.04108102 -0.54007108 0.29883338 +S 1.64484378 -0.94965094 1.55000009 -0.64509608 0.31138864 1.21172930 +S 1.64484378 -0.94965094 11.55000068 -0.37275754 -0.18879688 -0.63883331 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.85787846 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.01247627 1.32158783 0.08272373 +Mo 0.77873056 -0.56212841 6.68705143 0.76820842 -0.26307682 -1.15707345 +S 1.44546878 0.94965094 4.85000012 -0.46240030 0.54321069 2.20137456 +S 1.64484378 0.94965094 1.55000009 0.43875341 0.32888243 -0.49813063 +S 1.66630437 -0.10377191 11.41760391 -0.50298021 -1.26407198 -0.87213036 +S 0.79750001 -0.34532762 3.25000016 -0.22910506 -0.66653214 0.24323615 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14074979 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.66409923 0.70670527 0.67848649 +Mo 2.42236230 0.46727854 6.83552374 2.57106371 -1.34697341 -2.22746999 +S 1.64484378 0.94965094 1.55000009 -0.52553810 -0.29257188 0.17329810 +S 1.64484378 0.94965094 11.55000068 -0.43804643 -0.10234978 0.87399295 +S 1.10065749 1.30525670 8.27147206 -1.72999175 0.99474868 0.00778400 +S 0.79750001 -0.34532762 9.85000061 -0.54158666 0.04044111 0.49390845 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.1966804 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.79292843 -0.03568841 -1.53969040 +Mo 1.59500003 1.89930189 4.55000015 0.79066166 -0.01970642 0.13390681 +S 1.64484378 -1.81296998 6.05000038 -0.52020203 0.49170718 1.01421466 +S 1.64484378 0.94965094 1.55000009 -0.34268485 -0.88743901 -4.20298271 +S 1.64484378 -1.81296998 2.95000000 -0.25029965 0.89536031 4.81910162 +S 1.64484378 0.94965094 11.55000068 -0.47040355 -0.44423364 -0.22454998 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.01647667 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.23073083 0.47951342 -2.26900163 +Mo 1.59500003 1.89930189 4.55000015 0.74563847 0.57377672 -0.14543242 +S 1.64484378 0.94965094 1.55000009 -0.68080569 3.09536570 -6.03527952 +S 1.64484378 0.94965094 11.55000068 -0.49710243 -0.12765637 0.10730932 +S 1.83460679 -0.53523004 2.62210579 -0.38354421 -4.11921648 7.79520827 +S 1.64484378 -1.81296998 6.05000038 -0.41491697 0.09821701 0.54719599 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.51968282 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.92058548 0.55146733 -1.31807990 +Mo 1.69771083 0.00499380 4.80392973 3.96471899 0.18394231 3.86802605 +S 1.64484378 0.94965094 11.55000068 -0.48648197 -0.31230935 0.05584284 +S 1.64484378 -1.81296998 6.05000038 1.74521234 0.65551333 5.29491992 +S 1.64484378 0.94965094 1.55000009 -0.58933149 -0.03325142 -2.09048653 +S 0.47608843 -0.18039833 3.28107918 -5.55470334 -1.04536219 -5.81022238 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.56152661 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.28560814 -0.55777185 -2.98057525 +Mo 0.79750001 -1.38131046 1.85000006 -2.11749093 -0.24613246 -0.48311788 +S 2.16565721 0.04135859 5.36141202 -2.36712508 -3.33165271 9.21535285 +S 0.64796876 0.43165952 3.25000016 1.88797882 1.62323038 -3.63883622 +S 1.54515628 -0.94965094 11.55000068 1.15882344 0.60816045 -0.20057451 +S 2.03646125 1.76528011 4.94847959 2.72342190 1.90416618 -1.91224900 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.51010547 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.64042706 0.56900370 0.02976782 +Mo 1.69468753 0.86331904 10.05000007 -0.41574725 -0.19826328 -2.53251764 +S 1.64484378 -0.94965094 1.55000009 -0.40278030 -0.18416238 0.32382528 +S 1.69468753 1.89930189 3.25000016 0.07168343 -0.47646880 0.42683474 +S 1.69468753 -1.03598285 8.45000050 0.03277377 0.43322337 1.09203422 +S 1.64484378 -0.94965094 11.55000068 0.07364329 -0.14333261 0.66005559 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.86166485 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.09350757 -0.61173327 -0.00824842 +Mo 0.79750001 0.00000000 6.25000022 -1.00679251 0.57874979 -0.58322178 +S 1.64484378 -0.94965094 11.55000068 -0.54349816 0.31501670 -0.10333666 +S 2.35754920 0.94249477 4.71536474 0.38886420 -0.27822811 -0.29855565 +S 1.64484378 -0.94965094 1.55000009 -0.52368003 0.33963161 -0.05764272 +S 2.34265629 0.94965094 7.75000006 0.59159893 -0.34343672 1.05100522 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.66203602 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.34808949 -0.22673221 -1.50524380 +Mo 1.89406253 -1.89930189 5.35000032 0.51326287 0.41800427 -0.34922525 +S 0.99049443 1.54661259 9.87889488 -0.46535511 -0.24829156 -0.82207234 +S 1.94390628 1.81296998 6.85000016 -0.42410767 -0.98200817 -0.15247731 +S 1.90127987 -0.87277271 3.32140818 0.00589514 0.65116480 -0.07012120 +S 1.06445311 -1.31126673 11.21665186 0.02221528 0.38786286 2.89913990 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.56084685 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.07383716 -0.67006305 0.30443567 +Mo 1.64484378 -1.81296998 5.05000036 -0.00283110 -1.26710265 -0.64382095 +S 1.64484378 -0.94965094 8.25000026 0.00213636 0.35399063 0.88723852 +S 1.64484378 1.81296998 6.55000019 -0.00059943 1.02690749 -0.71051007 +S 1.64484378 -0.94965094 1.55000009 -0.53023815 0.23503344 0.29684976 +S 1.64484378 -0.94965094 11.55000068 -0.54230484 0.32123414 -0.13419294 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.86197913 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.83596836 -0.77580782 -0.17626184 +Mo 0.54724469 0.24542875 3.42971741 -0.45768025 2.09040657 -2.60385919 +S 1.63224887 1.52026491 8.77777036 -0.01637899 -0.03178062 -0.44334845 +S 1.64484378 -0.94965094 1.55000009 -0.40465818 1.23330710 -0.05695113 +S 1.05974344 -0.93720659 5.04793508 0.54985590 -2.80735020 3.30568382 +S 1.64484378 -0.94965094 11.55000068 -0.50710684 0.29122498 -0.02526321 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.85565739 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.05761958 -0.75936402 -2.42624025 +Mo 0.79750001 -1.38131046 1.85000006 -0.80575683 -0.25884006 0.82198126 +S 1.64484378 1.81296998 5.05000036 0.16600781 0.15808738 3.12100792 +S 1.54515628 -0.94965094 11.55000068 1.06820709 0.60244027 -0.31069563 +S 2.72800104 0.75090765 6.25962775 -0.12070189 -0.46958412 1.02124289 +S 0.74765626 0.43165952 3.35000028 0.74986340 0.72726054 -2.22729618 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.77566665 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.20208362 -0.00612851 1.00264049 +Mo 1.94390628 1.12231475 8.05000003 0.22555391 0.01536682 -0.81881105 +S 1.96965465 -0.71693520 6.54155015 0.05262475 -0.06489037 2.53609911 +S 0.92017017 0.41348083 4.53812699 0.18363763 0.22427301 0.53333028 +S 1.64484378 0.94965094 1.55000009 0.09916815 -0.24731154 -3.33375339 +S 2.09744766 -0.77948692 3.33876739 -0.76306806 0.07869059 0.08049456 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.81108207 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.08144693 0.63846315 -0.02402726 +Mo 2.68043952 -0.69047690 6.24998461 0.33505393 0.58265391 -1.52190820 +S 1.64484378 0.94965094 11.55000068 -0.53180288 -0.30413930 -0.09496116 +S 1.14640627 0.25899571 7.75000006 -0.66111830 -0.32813818 0.91608781 +S 1.64484378 0.94965094 1.55000009 -0.46333307 -0.23547459 -0.15085421 +S 1.04671877 0.25899571 4.65000027 0.23975339 -0.35336499 0.87566301 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.087671439999994 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.44690927 1.24043186 -0.00439833 +Mo 1.47893777 -2.29998067 6.08947360 -1.18302416 0.49918094 1.13166838 +S 1.64484378 0.94965094 1.55000009 -0.45338879 -0.34040583 0.02502216 +S 1.57693646 0.99524241 11.51906690 0.02758269 -0.44599589 2.54021500 +S 1.49531253 0.17266381 9.65000037 0.04938877 -0.06871343 -0.83687892 +S 1.32943860 -0.33055724 7.61998245 1.11253222 -0.88449765 -2.85562828 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.65047755999999 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.02175993 -0.43436987 -2.80301204 +Mo 0.79750001 -1.38131046 1.85000006 -0.82790726 -0.85121688 1.44091583 +S 0.74765626 0.43165952 6.75000043 0.18446154 -0.07563672 -1.79046685 +S 1.54515628 -0.94965094 11.55000068 1.03797167 0.56014966 -0.31783057 +S 1.64484378 1.81296998 5.05000036 -0.21713007 0.10780517 3.60085139 +S 0.74765626 0.43165952 3.35000028 0.84436407 0.69326864 -0.13045776 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.67502289 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.08342169 0.63868776 0.21269129 +Mo 1.59500003 1.89930189 5.55000017 -0.00044015 0.65415382 -1.55618769 +S 1.64484378 0.94965094 11.55000068 -0.53222157 -0.29824277 0.01397350 +S 1.64484378 -1.81296998 7.05000040 -0.33687781 -0.83063554 -1.94629812 +S 1.64484378 0.94965094 1.55000009 -0.53643579 -0.28760066 0.16039366 +S 1.54515628 0.77698714 8.34999999 0.32255364 0.12363740 3.11542736 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.92821559 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.07411582 0.10389014 -3.79153141 +Mo 2.24296879 -1.29497856 3.65000025 -1.06624718 -0.02358006 -0.60023036 +S 1.79437503 2.24462950 7.65000033 0.07275759 0.00174064 0.56836494 +S 0.64583740 -0.36498088 2.05763009 1.03872135 -0.63352809 2.61844346 +S 1.54515628 -0.94965094 11.55000068 0.40485115 0.26132784 0.62126858 +S 2.19312504 0.51799142 5.15000008 0.62403292 0.29014953 0.58368479 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.16811476 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.46543788 -0.30962550 -0.35565095 +Mo 1.04671877 1.12231475 7.15000012 0.99313479 0.73139830 0.30985829 +S 1.64484378 0.94965094 11.55000068 -0.47974025 -0.23962896 -0.06581670 +S 1.68232953 -2.08799670 3.95134401 0.01047076 0.24797135 -0.12573779 +S 1.09656252 -0.69065523 5.65000029 -0.98641575 -0.99199581 0.80031063 +S 1.59500003 0.86331904 1.55000009 -0.00288742 0.56188062 -0.56296348 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-42.74275945 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.75853459 0.62374105 -1.05145731 +Mo 0.84734377 1.46764237 4.75000000 -1.44172705 0.77111131 0.98354600 +S 0.79750001 -0.34532762 6.25000022 0.57897487 -0.33491770 1.13790562 +S 1.64484378 0.94965094 11.55000068 -0.53308115 -0.25420287 -0.10536824 +S 1.64484378 0.94965094 1.55000009 -0.01060439 -0.13319426 -3.18172880 +S 0.79750001 -0.34532762 3.25000016 0.64790314 -0.67253753 2.21710273 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.30474301000001 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.77069603 1.00322565 -1.56386158 +Mo 1.64484378 -1.81296998 7.05000040 0.00068994 -0.18677394 0.64572109 +S 1.64484378 0.94965094 11.55000068 -0.48994804 -0.38775687 0.42612508 +S 2.33569521 -0.52776841 3.24744825 0.03657896 -0.05819406 1.17797882 +S 1.64484378 1.81296998 8.55000023 0.00466832 0.34886779 -1.17795583 +S 1.64484378 0.94965094 1.55000009 -1.32268521 -0.71936857 0.49199242 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.20368966 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.66347112 0.60505218 0.34444116 +Mo 0.94703127 -1.46764237 4.75000000 0.15488308 0.41344644 -0.02181694 +S 1.64484378 0.94965094 11.55000068 -0.62042387 -0.82539812 0.29714300 +S 2.32299328 -0.14611453 9.96920775 -0.48149469 0.27957278 -1.74019728 +S 1.64484378 0.94965094 1.55000009 -0.37708950 -0.62034857 -3.38467772 +S 2.54348481 -0.51680534 3.24310630 -0.33934614 0.14767528 4.50510777 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.260812019999996 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.98751737 0.53954882 -0.59170797 +Mo 0.00000000 0.00000000 3.25000016 -0.45164110 0.19524863 -2.76805926 +S 1.64484378 0.94965094 11.55000068 -0.55516586 -0.30258535 0.13977311 +S 1.64484378 0.94965094 1.55000009 -0.71801058 -0.36563271 1.46051503 +S 0.81478919 -0.70698910 6.45307807 0.07088481 -0.21271599 0.82735105 +S 1.59500003 0.86331904 4.75000000 0.66641536 0.14613659 0.93212805 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.62679199 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.76127600 0.58012438 0.00367565 +Mo 0.00000000 0.00000000 3.25000016 0.71057859 1.06271743 -1.40587375 +S 2.40461074 -1.18302181 4.92853937 -1.04169486 -0.87070770 0.89058237 +S 1.64484378 0.94965094 1.55000009 0.04328363 -0.49094896 0.85265943 +S 1.64484378 -1.81296998 8.75000047 -0.02997965 0.01847935 -0.41642706 +S 1.64484378 0.94965094 11.55000068 -0.44346371 -0.29966450 0.07538335 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.27985015 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.76592081 -0.52580655 0.99499926 +Mo 0.00000000 0.00000000 3.25000016 0.30052145 -0.39367324 -1.29322962 +S 1.59500003 0.86331904 4.75000000 -0.04104498 0.54007371 0.29913984 +S 1.64484378 0.94965094 11.55000068 -0.37265663 0.18894834 -0.63942044 +S 1.69468753 -1.89930189 9.85000061 -0.00754976 0.50168737 -0.57323756 +S 1.64484378 0.94965094 1.55000009 -0.64519088 -0.31122962 1.21174852 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.17799181 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.15794802 -1.08921403 -1.11570501 +Mo 0.79750001 -1.38131046 1.85000006 -1.15031260 -0.21216170 1.40101227 +S 1.54515628 -0.94965094 11.55000068 0.63377212 0.67856063 -0.25112489 +S 0.74765626 0.43165952 3.35000028 1.15130241 0.49099321 0.53409559 +S 2.46572269 0.36888822 9.86586845 -0.47461507 0.17591229 -1.06859902 +S 2.29281254 0.34532762 6.05000038 -0.00219884 -0.04409039 0.50032107 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.793799400000005 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.05464437 -0.18763645 -0.64868906 +Mo 1.30245731 1.82746557 7.96801462 0.70981720 -1.79976152 3.29836212 +S 1.54515628 -0.08633190 6.55000019 -3.32014472 1.50048547 -3.13878162 +S 1.60618485 -1.17403291 3.13375682 0.25569634 -1.32237204 1.39995372 +S 1.54515628 0.94965094 1.55000009 -0.08380786 1.50792670 -1.14953320 +S 0.79783934 0.09260395 9.68293149 2.49308341 0.30135784 0.23868804 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.748776770000006 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.89110740 -0.43175422 -0.31068546 +Mo 0.79750001 -1.38131046 1.85000006 0.16786285 0.57785182 2.38484320 +S 1.60306101 0.85304649 11.73122374 -0.86098682 0.42171554 -2.66200207 +S 2.34265629 -0.43165952 3.35000028 -0.17390483 -0.59206009 0.96818409 +S 1.30688420 -2.09007556 9.03942578 0.15948415 -0.00612935 -1.95309085 +S 0.79750001 -0.51799142 7.24999985 -0.18356275 0.03037630 1.57275109 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.65047755999999 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.02175994 -0.43436987 -2.80301204 +Mo 0.79750001 -1.38131046 1.85000006 -0.82790727 -0.85121688 1.44091583 +S 1.64484378 1.81296998 5.05000036 -0.21713007 0.10780517 3.60085138 +S 0.74765626 0.43165952 6.75000043 0.18446154 -0.07563672 -1.79046685 +S 0.74765626 0.43165952 3.35000028 0.84436407 0.69326864 -0.13045776 +S 1.54515628 -0.94965094 11.55000068 1.03797167 0.56014966 -0.31783057 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.088549519999994 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.22692342 -0.13693880 1.07008895 +Mo 1.89281147 -1.18167806 2.57907339 1.13323789 1.91565358 -3.06688208 +S 1.84421878 -0.94965094 8.15000054 -0.72567927 0.09067024 1.68032761 +S 2.49218754 0.51799142 9.85000061 0.53251368 -0.29955266 -3.87435185 +S 1.97391238 0.99173192 4.05764340 -1.30246693 -1.99978380 1.67254416 +S 1.71453232 -0.96643031 11.51128524 -0.86452879 0.42995144 2.51827321 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.64470643 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.83861991 -0.64928379 -0.93465074 +Mo 2.14328129 0.43165952 5.15000008 -0.02358315 0.23684514 -0.96099041 +S 1.64484378 -0.94965094 11.55000068 -0.54174970 0.34574630 -0.04311446 +S 1.47385175 1.66174919 8.17940859 -0.04579718 0.03254149 0.16180041 +S 0.55543949 0.40131311 3.19908088 0.39029076 -0.54995848 3.97257054 +S 1.64484378 -0.94965094 1.55000009 -0.61778065 0.58410934 -2.19561534 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.51011206 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.64027860 -0.56888352 0.02975551 +Mo 1.69468753 -0.86331904 10.05000007 -0.41582333 0.19827188 -2.53232145 +S 1.64484378 0.94965094 1.55000009 -0.40251676 0.18406027 0.32381010 +S 1.69468753 -1.89930189 3.25000016 0.07164851 0.47634387 0.42653880 +S 1.64484378 0.94965094 11.55000068 0.07365136 0.14335921 0.66059886 +S 1.69468753 1.03598285 8.45000050 0.03276164 -0.43315170 1.09161819 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.69796691 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.68063805 0.28874526 -1.40651211 +Mo 1.54515628 -0.77698714 6.35000034 -0.42719317 0.38759936 -1.00886238 +S 1.54515628 0.94965094 1.55000009 -1.38967703 1.20061441 -2.17994836 +S 1.55326636 1.09195299 4.83212674 -0.17935867 0.23362950 3.49995329 +S 2.45378701 0.37036740 3.12266663 1.79390477 -1.83453228 0.87313793 +S 1.64484378 0.94965094 11.55000068 -0.47831394 -0.27605624 0.22223163 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-42.37196969000001 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.30605624 0.79896275 0.97102770 +Mo 0.99687502 -1.38131046 8.15000054 -1.01053718 -0.55929283 -0.57515651 +S 0.99455368 0.46367753 9.65830362 -0.70336772 -0.85826943 -3.41756940 +S 0.94703127 0.43165952 6.64999992 0.55826104 0.31764015 -0.95660527 +S 1.64484378 0.94965094 1.55000009 -0.52301677 -0.29431226 0.07279425 +S 1.64484378 0.94965094 11.55000068 0.37260439 0.59527162 3.90550922 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.12160026 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 2.14133818 0.59557371 -1.19004331 +Mo 2.04359379 -0.94965094 7.95000030 -0.09808593 -0.01512391 -0.50683087 +S 1.64484378 -0.94965094 11.55000068 -0.55112246 0.36096291 -0.04421240 +S 1.94629747 -0.89036297 1.66603066 -1.07301468 -1.06791391 -1.69388093 +S 1.93374793 -0.98635939 4.72877338 0.45003496 -0.04135333 0.63434699 +S 2.03952111 1.79684121 3.17539546 -0.86915007 0.16785454 2.80062052 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.09817615 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 2.18917140 -1.88351344 3.82173608 +Mo 1.64484378 0.60432333 6.75000043 0.13124819 0.42124153 0.38581026 +S 0.94703127 0.25899571 9.95000034 0.04193028 -0.14361159 0.30602393 +S 1.88169890 -1.09667945 11.66054462 -2.03663966 1.45138816 -2.84056578 +S 1.59500003 -1.20864666 8.25000026 0.41706178 -0.30885458 -1.83928457 +S 1.64484378 -0.94965094 1.55000009 -0.74277200 0.46334992 0.16628008 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.27984092 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.76604845 0.52574385 0.99445673 +Mo 0.00000000 0.00000000 3.25000016 0.30049525 0.39367209 -1.29292572 +S 1.64484378 -0.94965094 1.55000009 -0.64509608 0.31138864 1.21172930 +S 1.59500003 -0.86331904 4.75000000 -0.04108102 -0.54007107 0.29883338 +S 1.69468753 1.89930189 9.85000061 -0.00760906 -0.50193662 -0.57326037 +S 1.64484378 -0.94965094 11.55000068 -0.37275754 -0.18879688 -0.63883331 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.27984092 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.76604845 0.52574385 0.99445673 +Mo 0.00000000 0.00000000 3.25000016 0.30049525 0.39367209 -1.29292572 +S 1.64484378 -0.94965094 11.55000068 -0.37275753 -0.18879688 -0.63883331 +S 1.69468753 1.89930189 9.85000061 -0.00760906 -0.50193662 -0.57326038 +S 1.64484378 -0.94965094 1.55000009 -0.64509608 0.31138864 1.21172930 +S 1.59500003 -0.86331904 4.75000000 -0.04108102 -0.54007107 0.29883338 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-26.842123629999996 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.45654931 -0.47340362 -4.39424123 +Mo 0.00000000 0.00000000 3.25000016 -15.97457765 -8.62579019 18.39546965 +S 1.64484378 -0.94965094 11.55000068 -0.62863677 0.11338024 0.28879461 +S 2.01520611 1.23461227 5.01170070 0.28685665 -0.20991045 0.72831369 +S 1.24927736 0.67865560 2.21575178 18.27826164 9.25682134 -7.25867301 +S 1.64484378 -0.94965094 1.55000009 -2.41845319 -0.06109732 -7.75966370 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.19263905 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.00525409 -1.22930233 0.04221009 +Mo 1.49531253 -1.20864666 6.85000016 0.29467300 -3.66396823 -0.54217139 +S 1.50134459 0.27873032 5.19443699 -0.06039756 3.32911394 0.06180695 +S 1.59500003 0.86331904 11.55000068 0.00950046 0.64832262 0.20197194 +S 1.51568143 0.61037032 8.36218314 -0.25067959 0.28729337 0.18693071 +S 1.59500003 0.86331904 1.55000009 0.00164961 0.62854063 0.04925169 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.87587038 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.29041130 0.60174966 -0.16642299 +Mo 1.56240534 -1.02125249 10.60974244 1.44259770 2.13744007 -4.75323680 +S 1.64484378 0.94965094 1.55000009 -0.05166730 -0.41935748 0.33780271 +S 1.64484378 0.94965094 11.55000068 -4.19638315 -4.54684491 11.18863264 +S 0.79750001 -0.34532762 3.25000016 0.59500055 -0.09822698 0.64162071 +S 1.44339641 2.47717680 9.28573728 2.50086350 2.32523963 -7.24839627 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.23689858 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.50302637 2.81368556 -8.49166901 +Mo 1.58133199 -2.70929168 5.28414316 0.22910488 0.07152787 2.55429910 +S 0.11899914 -0.00020023 2.30381237 -2.01506172 1.02197572 1.82649366 +S 1.59500003 -0.86331904 3.74999998 0.93327224 -0.61330109 4.08970884 +S 1.20342529 1.20468580 1.20740107 2.57874649 -3.30266415 0.39007172 +S 1.59500003 -0.86331904 6.85000016 -0.22303551 0.00877608 -0.36890432 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.94720521 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.57520559 0.47374999 0.69145191 +Mo 2.10763473 -1.56165408 6.53925531 1.27815897 -1.01031065 -1.81519152 +S 1.64484378 0.94965094 11.55000068 -0.09647972 -0.28040498 2.03584896 +S 0.79750001 -0.34532762 9.85000061 0.16062686 0.26806119 -1.39667289 +S 1.64484378 0.94965094 1.55000009 -0.53767500 -0.30378594 0.11736852 +S 0.61843538 -0.72693897 7.86672731 -1.37983670 0.85269039 0.36719503 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.220358610000005 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.03272056 0.56162621 -0.52071154 +Mo 0.00000000 0.00000000 3.25000016 0.44514279 -0.04918503 -0.24906337 +S 1.64484378 0.94965094 1.55000009 -0.91285942 -0.29636248 1.10346202 +S 0.71913305 -1.23252723 5.14156331 0.04130812 0.52713399 -0.35346306 +S 1.64484378 0.94965094 11.55000068 -0.49547202 -0.28060064 0.01949324 +S 3.07874841 0.05118036 6.97950711 -0.11084003 -0.46261205 0.00028272 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.02170371 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.01961003 0.53815414 -0.03169806 +Mo 0.44859376 -0.08633190 4.35000030 0.23497782 -0.24843258 1.83677773 +S 2.07782676 0.82614986 5.92374047 0.12338915 0.34706499 -2.16190122 +S 1.54515628 0.94965094 1.55000009 0.21582056 -0.31733562 0.33123179 +S 1.41691501 -1.57812907 8.00278535 -0.06406278 -0.02807821 0.28375814 +S 1.64484378 0.94965094 11.55000068 -0.49051472 -0.29137271 -0.25816837 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-29.52886817 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.13481347 0.39262410 0.59362391 +Mo 2.54203130 0.08633190 8.25000026 -0.91982550 1.37568304 -3.61478677 +S 0.92659639 1.14807756 9.52398057 0.36350114 -4.11541142 -3.69628293 +S 0.95022902 -0.80112127 9.79727178 0.12248862 3.58885046 0.56006693 +S 1.64484378 0.94965094 11.55000068 -0.19051094 -0.93830657 6.19750401 +S 1.64484378 0.94965094 1.55000009 -0.51046679 -0.30343961 -0.04012515 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.14737154 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.06564756 0.62454291 -0.04131787 +Mo 0.89376383 -0.41130140 8.25751254 -0.08549046 -0.47243708 -1.65108457 +S 1.64484378 0.94965094 1.55000009 -0.56574285 -0.31577324 0.02525088 +S 1.64484378 0.94965094 11.55000068 -0.58229026 -0.30918113 -0.32349924 +S 1.99375004 -1.72663808 6.45000007 0.21966689 0.80383102 2.20685952 +S 1.86169302 1.03081912 4.81807469 -0.05179087 -0.33098248 -0.21620873 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.408821669999995 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.57251610 0.77631347 1.31917865 +Mo 0.57581607 -0.61325616 8.60787702 0.92943768 0.31934648 -3.62205967 +S 2.22151847 -0.53979077 10.19249441 -1.68873645 -0.22538772 -1.18724866 +S 2.19312504 0.34532762 7.05000040 -0.06601320 0.12822094 0.20561924 +S 1.64484378 0.94965094 11.55000068 -0.30909007 -0.65922578 3.30642253 +S 1.64484378 0.94965094 1.55000009 -0.43811406 -0.33926739 -0.02191209 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.250676639999995 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.28000959 0.08365888 -1.58536678 +Mo 1.39562503 -0.69065523 4.55000015 0.00074165 0.11921399 -0.70263686 +S 0.12478585 -0.12252993 9.26013573 -0.76624890 0.36801083 -2.32250027 +S 1.39244638 1.16121407 3.00723788 -0.03146701 0.01893455 1.11560249 +S 1.54515628 0.94965094 11.55000068 -0.02438516 -0.03243263 2.44264510 +S 2.14635184 -1.44702433 7.67844563 1.10136901 -0.55738562 1.05225632 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.390016880000005 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.24208823 0.92123446 -2.64674289 +Mo 1.54515628 -0.08633190 6.55000019 0.22175637 0.17750721 -0.04235194 +S 1.54515628 0.94965094 11.55000068 0.91302369 -0.44564738 0.07940855 +S 1.59500003 -1.89930189 8.05000003 -0.23901563 -0.13885532 -0.37533733 +S 1.08290105 0.12447656 2.89338600 0.72494724 0.10755143 3.21208929 +S 2.07286604 -1.07436791 1.63137451 -1.37862344 -0.62179040 -0.22706567 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.399403660000004 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.09294635 0.61693302 -0.20590882 +Mo 1.99375004 -1.03598285 5.35000032 -1.03610557 0.59895828 0.03564031 +S 1.64484378 0.94965094 1.55000009 -0.37228584 -0.32889074 -1.01579247 +S 0.34890626 -0.08633190 6.85000016 0.59216916 -0.34231797 1.12989492 +S 0.36721954 -0.09523886 3.85144188 0.25967880 -0.23442815 0.12779725 +S 1.64484378 0.94965094 11.55000068 -0.53640289 -0.31025444 -0.07163119 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.887949569999996 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.08035913 -0.62741383 0.23679849 +Mo 1.57850435 0.82103273 8.03485366 -0.61322995 2.18061063 -2.46810149 +S 1.64484378 -0.94965094 1.55000009 -0.55601844 0.32542147 -0.01605279 +S 1.54515628 2.67628902 6.45000007 0.32965902 -0.31569180 0.30343172 +S 1.64484378 -0.94965094 11.55000068 -0.59190192 0.33511081 1.74980536 +S 1.56049516 -2.70258306 9.46557985 0.35113216 -1.89803727 0.19411870 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.83372017 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.05836971 -0.64527126 0.05259070 +Mo 1.39562503 -1.20864666 7.15000012 0.47797100 0.60706010 1.07480801 +S 1.44546878 2.50362521 8.75000047 -0.40275456 -0.23709332 -0.96949319 +S 1.64484378 -0.94965094 11.55000068 -0.58273541 0.27812261 0.20454692 +S 2.98815857 -0.26123845 5.62799949 -0.00998941 -0.31551830 -0.47319729 +S 1.64484378 -0.94965094 1.55000009 -0.54086132 0.31270017 0.11074485 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.476129 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.62321886 1.59744047 -0.83957369 +Mo 0.79750001 1.38131046 1.85000006 0.84432790 -0.90144951 1.54377202 +S 2.44234379 0.43165952 3.45000001 -0.13353073 0.09389483 -0.01668543 +S 1.54515628 0.94965094 11.55000068 1.31963105 -1.62954471 -0.75739569 +S 0.37329013 -0.21802516 5.12966517 -0.56644884 0.34211535 0.90322776 +S 1.08144425 -0.45126347 9.87927280 0.15923948 0.49754356 -0.83334497 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.96899022000001 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.49833957 3.23407240 1.97621957 +Mo 1.92421983 -1.13173960 5.08030011 -2.08275518 -1.92290422 -2.31683939 +S 1.80383220 1.23668178 11.64515073 -0.52666021 -3.22696773 -1.59002789 +S 1.66206056 0.53130146 3.42857233 1.60801044 1.31672432 0.51560677 +S 1.98682775 1.26376745 8.31961903 -0.10457450 -0.49445970 2.10264814 +S 1.89406253 0.69065523 6.55000019 0.60763988 1.09353493 -0.68760720 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.1661794 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.98970841 0.16770763 -2.11952161 +Mo 0.79750001 1.38131046 1.85000006 -0.30247309 1.22800851 0.53074579 +S 0.74765626 -0.43165952 3.35000028 0.58768595 -0.71279917 0.84290558 +S 1.64484378 -1.81296998 5.05000036 -0.32458894 -0.26137772 1.10979860 +S 1.54515628 0.94965094 11.55000068 1.03030750 -0.46698463 0.18672295 +S 1.49531253 -1.89930189 8.85000020 -0.00122301 0.04544537 -0.55065130 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.14687277 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.74767997 -1.64894768 1.19704967 +Mo 1.29593752 1.03598285 5.15000008 -0.56104448 -0.09755770 -0.14191809 +S 2.84109380 0.08633190 6.64999992 0.59877936 0.29661898 0.77122327 +S 2.87326158 0.13601349 3.62045165 0.68892012 -0.34011171 2.18176703 +S 1.52079198 0.35505224 1.72020869 0.03900203 1.80904099 -4.81660256 +S 2.29617852 -1.33815414 9.44753508 -0.01797705 -0.01904288 0.80848068 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.28213247000001 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.00314823 0.18821155 -1.01050688 +Mo 1.80763817 -1.10847894 9.13842606 -0.22358084 0.22561336 -1.29511235 +S 0.19937500 -0.17266381 7.55000060 0.10904561 -0.13595990 1.03657244 +S 1.64484378 -0.94965094 1.55000009 -0.31782412 -0.86593417 0.75122231 +S 1.47210349 1.53562618 3.29397717 -0.10131528 0.29031509 0.61237595 +S 1.64484378 -0.94965094 11.55000068 -0.46947360 0.29775407 -0.09455147 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.150084469999996 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.84852377 -0.53897444 -0.26588498 +Mo 0.00000000 0.00000000 3.25000016 -0.21792865 -0.47563769 -1.46549233 +S 1.54515628 -0.94965094 4.75000000 0.44642040 0.31738328 0.36001387 +S 0.96041830 1.51947839 8.57569236 0.14141047 -0.05697612 -0.32594538 +S 1.64484378 -0.94965094 11.55000068 -0.57212733 0.33628629 0.25405667 +S 1.64484378 -0.94965094 1.55000009 -0.64629866 0.41791868 1.44325215 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-42.58736933 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.76051581 -0.64981759 -1.05901107 +Mo 0.84734377 -1.46764237 4.75000000 -0.22889358 1.44930615 1.31575758 +S 1.64484378 -0.94965094 11.55000068 -0.53167579 0.26963116 -0.10269585 +S 1.64484378 -0.94965094 1.55000009 -0.02431919 0.18868470 -3.17626808 +S 0.79750001 0.34532762 3.25000016 0.61483310 0.51761082 2.41626730 +S 0.89446064 0.58265884 6.30065442 -0.59046036 -1.77541524 0.60595012 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.27734238 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.96185415 -0.55206301 -0.64219850 +Mo 0.00000000 0.00000000 3.25000016 0.29902649 1.07102077 -1.70918070 +S 1.64484378 -0.94965094 1.55000009 -0.66249802 0.40013000 1.61806234 +S 1.64484378 -0.94965094 11.55000068 -0.52166880 0.32002402 0.07489892 +S 1.59500003 -0.86331904 4.85000012 -0.18652472 -0.91845106 -0.09856218 +S 1.64484378 1.81296998 6.55000019 0.10981091 -0.32066071 0.75698013 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.564673580000004 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.74958589 -0.11583539 1.23490642 +Mo 1.69468753 0.86331904 10.05000007 0.89732757 -1.27691980 -0.07591830 +S 2.10070483 1.23478427 4.47987541 -0.08877515 -0.05199834 0.32917832 +S 1.64484378 -0.94965094 1.55000009 -0.45475154 0.28426895 -0.45051511 +S 1.64484378 -0.94965094 11.55000068 -0.20673481 -0.88962624 0.81229767 +S 1.18885438 1.98379086 8.31768494 -0.89665196 2.05011082 -1.84994899 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.2180513 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.06991461 0.54790851 -2.70548297 +Mo 0.79750001 1.38131046 1.85000006 -1.20632702 0.71140699 1.88657127 +S 0.79750001 -1.38131046 7.24999985 0.06224918 0.02848529 2.60380191 +S 1.64484378 0.94965094 11.55000068 0.24576491 -0.52038106 0.02973214 +S 0.04984375 0.08633190 8.94999993 -0.15272491 -0.09112327 -2.93926655 +S 0.74765626 -0.43165952 3.35000028 1.12095245 -0.67629647 1.12464419 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.40633403 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.82954314 -0.25875720 0.37635165 +Mo 0.04984375 -0.08633190 9.85000061 0.06970289 0.03431281 2.17968738 +S 1.64484378 -0.94965094 1.55000009 -0.44905806 0.32346608 -1.10369372 +S 1.91970342 -0.57068835 4.62609583 -0.13376568 -0.93356388 4.61141805 +S 1.64484378 -0.94965094 11.55000068 -0.36308422 0.07189479 -2.56105194 +S 0.32013219 0.25772059 3.95447900 0.04666193 0.76264740 -3.50271141 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.348617 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.14712558 0.32127692 0.31209956 +Mo 0.59812501 0.34532762 7.65000033 0.88156863 -0.07596240 1.34141586 +S 1.59500003 -0.86331904 1.55000009 0.01060332 -0.24301483 -1.51663506 +S 2.14452670 -0.58961413 6.08110555 -0.34687828 -0.59324904 2.37902864 +S 1.75027694 -1.80120919 4.54127448 -0.31074861 0.71632967 -1.79142199 +S 1.94390628 0.77698714 10.25000030 -0.08741949 -0.12538032 -0.72448701 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.468809840000006 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.42478522 -0.05127551 0.16286494 +Mo 1.74453128 -1.81296998 7.35000036 -0.09501816 0.35782886 0.05109579 +S 0.14953125 0.08633190 4.15000006 -0.23040549 -0.21288310 -1.69145195 +S 1.69468753 0.00000000 5.85000014 0.29811547 -0.21533740 2.14376646 +S 1.54515628 0.94965094 11.55000068 0.23204411 -0.13741673 0.98313862 +S 0.94353728 1.39389976 2.47746497 0.22004930 0.25908389 -1.64941387 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.65047755999999 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.02175994 -0.43436987 -2.80301204 +Mo 0.79750001 -1.38131046 1.85000006 -0.82790727 -0.85121688 1.44091583 +S 0.74765626 0.43165952 6.75000043 0.18446154 -0.07563672 -1.79046685 +S 0.74765626 0.43165952 3.35000028 0.84436407 0.69326864 -0.13045776 +S 1.64484378 1.81296998 5.05000036 -0.21713007 0.10780517 3.60085139 +S 1.54515628 -0.94965094 11.55000068 1.03797167 0.56014966 -0.31783057 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.26310373 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.24965790 -0.67715987 0.87158991 +Mo 0.00000000 0.00000000 3.25000016 0.29418296 0.43303623 -1.31006895 +S 1.64484378 -0.94965094 1.55000009 -0.62047060 0.31279343 1.23622870 +S 1.59500003 -0.86331904 4.75000000 -0.04084364 -0.54347665 0.33549954 +S 1.64484378 -0.94965094 11.55000068 -0.45899979 0.13019964 -0.36441320 +S 0.66238613 0.26000214 9.68177822 0.57647317 0.34460721 -0.76883601 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.02031651 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.79457395 0.71759344 1.91619450 +Mo 1.69468753 0.86331904 10.05000007 0.07310264 0.17112109 -1.26086200 +S 0.99687502 0.34532762 6.75000043 -0.39937472 -0.24966885 -0.60512079 +S 1.79561284 0.04328682 1.78975075 -0.75946379 -0.08148480 -0.37219084 +S 1.69468753 -1.03598285 8.45000050 -0.17490758 0.11917816 0.22371009 +S 1.64484378 -0.94965094 11.55000068 0.46606950 -0.67673904 0.09826905 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.27984092 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.76604845 0.52574385 0.99445672 +Mo 0.00000000 0.00000000 3.25000016 0.30049525 0.39367209 -1.29292572 +S 1.64484378 -0.94965094 1.55000009 -0.64509608 0.31138864 1.21172930 +S 1.64484378 -0.94965094 11.55000068 -0.37275753 -0.18879688 -0.63883331 +S 1.59500003 -0.86331904 4.75000000 -0.04108102 -0.54007108 0.29883338 +S 1.69468753 1.89930189 9.85000061 -0.00760906 -0.50193662 -0.57326037 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.89778693 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.07247199 -0.62661356 -0.00578261 +Mo 0.74765626 -1.29497856 6.35000034 0.91653657 -0.21952826 0.47982915 +S 1.64484378 -0.94965094 1.55000009 -0.54116854 0.32400057 0.03543392 +S 0.77572734 0.55847445 7.87686783 -0.34185240 -0.11064206 0.59017181 +S 0.79750001 0.51799142 4.85000012 -0.56522173 0.31495150 -0.99889373 +S 1.64484378 -0.94965094 11.55000068 -0.54076589 0.31783181 -0.10075854 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.52710933 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.78397909 -0.44988812 1.14214651 +Mo 1.69468753 0.86331904 10.05000007 -0.34439161 -0.29628615 -2.38732472 +S 1.64484378 -0.94965094 11.55000068 0.02350895 0.01434687 0.56391867 +S 1.64484378 1.81296998 4.95000024 0.00011235 -0.00142931 0.03330594 +S 1.64484378 -0.94965094 1.55000009 -0.48346839 0.27542081 -0.33261045 +S 1.69468753 -1.03598285 8.45000050 0.02025961 0.45783590 0.98056405 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.3377638 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.38671915 -0.67148711 1.07898368 +Mo 1.59500003 2.41729331 6.75000043 0.33897490 -0.30452513 0.36514122 +S 1.59500003 -1.20864666 8.25000026 0.09771908 -0.11241504 -1.82712365 +S 1.64484378 -0.94965094 11.55000068 -0.22223646 -0.07721514 0.55079197 +S 2.63504873 0.07684654 9.91754396 -1.10739525 0.83695361 -0.26252735 +S 1.64484378 -0.94965094 1.55000009 -0.49378143 0.32868881 0.09473413 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.2217084 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.07322171 -0.87532894 -1.39344522 +Mo 0.79750001 0.51799142 7.45000009 -0.23607500 -0.12866927 -0.32767989 +S 1.64484378 -0.94965094 1.55000009 -0.02063983 0.50695719 0.46395425 +S 0.79750001 0.34532762 3.25000016 0.42782842 0.11311928 0.45179302 +S 2.35129211 1.41616396 5.95155409 0.29242830 0.13649609 0.74291871 +S 1.64484378 -0.94965094 11.55000068 -0.53676359 0.24742565 0.06245913 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.87817342 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.59320134 -1.00912098 -1.48576894 +Mo 0.79750001 -1.38131046 1.85000006 -1.18079390 -0.37676050 1.77785723 +S 1.54515628 -0.94965094 11.55000068 1.22264373 0.74009406 1.11904999 +S 0.74765626 0.43165952 3.35000028 1.15258105 0.54618713 1.06366863 +S 1.66569630 -0.93466412 8.30957612 1.17425349 -0.14553887 1.31256129 +S 2.88724848 0.07959348 9.98930998 -1.77548302 0.24513915 -3.78736818 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.50477557 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.04318668 -0.45077904 3.20340203 +Mo 0.74552942 0.05963731 8.55034535 -0.89344906 0.00044071 0.24272526 +S 2.29281254 -0.86331904 10.05000007 0.80256280 0.14991584 1.33419249 +S 1.23142019 -0.73457041 4.64940216 -0.25292993 -0.11206698 -0.89989245 +S 1.66215582 0.85122159 1.76563588 -0.35187955 0.28500475 -3.58591878 +S 2.29281254 -0.86331904 7.05000040 0.65250905 0.12748472 -0.29450856 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.28877384999999 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.06122546 -0.59371424 -2.68121155 +Mo 0.79750001 -1.38131046 1.85000006 -1.07249143 -0.62138109 1.88475673 +S 1.49531253 1.38131046 8.55000023 0.02415852 0.15813810 -2.50695380 +S 0.74765626 0.43165952 3.35000028 1.10728773 0.63839901 1.12341293 +S 1.54515628 -0.94965094 11.55000068 1.02601528 0.55751077 -0.29621201 +S 1.46387835 -1.23410395 6.86405415 -0.02374463 -0.13895255 2.47620769 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.37638132 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.07147671 -0.63339564 -0.22137125 +Mo 1.39821315 -0.01311269 7.07695980 0.69374820 -0.44675628 -1.09010524 +S 1.64484378 -0.94965094 1.55000009 -0.37772339 0.23030036 -0.45382125 +S 1.64484378 -0.94965094 11.55000068 -0.54270683 0.31017844 -0.16445253 +S 0.20812295 -0.02118710 3.98173161 0.06036817 0.18443632 -1.46299674 +S 1.09912862 1.37196739 5.26420880 -0.90516284 0.35523679 3.39274700 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-27.54210204 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.08270368 -1.79425663 14.27063195 +Mo 2.04359379 -1.12231475 6.15000010 -0.06042929 0.03466799 -0.81422416 +S 2.03208906 0.72235885 4.59973102 0.06388124 -0.01787682 1.16728540 +S 2.79111486 0.13503916 9.83425926 0.81842162 -0.33143733 -3.90478478 +S 1.64484378 -0.94965094 11.55000068 1.19717115 -2.78084111 -8.44090595 +S 1.63815845 0.80955730 12.10640114 -1.93634104 4.88974391 -2.27800246 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-33.67781308000001 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.04642566 -1.20272698 1.70749507 +Mo 2.79125005 -0.51799142 8.85000020 0.67878466 1.12338765 -0.91288522 +S 1.15457696 0.37169386 10.42025517 -1.04920210 3.60639510 -10.10584022 +S 0.62275034 0.40958160 3.27631383 0.64988312 0.34952040 0.63774565 +S 1.64484378 -0.94965094 11.55000068 0.72930258 -3.57389454 8.20287372 +S 1.59500003 -0.86331904 1.55000009 0.03765741 -0.30268163 0.47061100 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.03183055 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.89503006 -1.52386966 -0.41131427 +Mo 1.59500003 1.89930189 8.05000003 0.40129991 0.30117495 -0.50191226 +S 1.64484378 0.94965094 1.55000009 -0.48974954 -0.16418354 0.01602212 +S 1.64324231 -1.80091177 9.60060174 -0.05587174 0.31241153 -3.62636053 +S 1.47257064 2.05861786 5.49140620 -0.05120847 -0.08505264 1.05609687 +S 1.78355951 0.69992694 11.42136591 -1.69950022 1.15951936 3.46746807 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.00462829 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.09623418 0.12453331 -1.36473724 +Mo 1.64484378 1.64030617 10.55000027 0.50316790 0.10888181 2.15247715 +S 1.74289837 -1.09635531 2.72809910 0.11962869 -0.08009421 -1.21520448 +S 2.12296462 1.63911589 6.18408528 0.09794541 -0.04758063 0.14003894 +S 2.59187505 0.17266381 4.04999995 -0.36007379 0.06194457 0.07808522 +S 1.71126428 -2.04938242 9.02745423 -0.45690238 -0.16768486 0.20934042 +6 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1.46764237 4.95000024 0.12854318 -0.02986761 0.15604842 +S 1.99603726 1.42601332 8.30338577 -0.25313917 -0.16534307 0.83146634 +S 1.04671877 0.08633190 6.64999992 0.08364930 0.14624312 -0.09935110 +S 1.54515628 0.94965094 1.55000009 1.32160059 -0.56363239 0.50063009 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.65215561 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.35290986 -0.23713030 1.42645246 +Mo 1.59500003 1.72663808 5.05000036 0.61268433 0.39613779 -0.98622420 +S 1.54515628 -0.08633190 2.15000002 -0.04742215 0.02292437 -1.26647119 +S 1.54515628 -0.08633190 6.55000019 -0.21254326 -0.08337671 -0.79086204 +S 1.54515628 0.94965094 11.55000068 0.40311002 0.33092051 0.69084220 +S 0.84734377 1.29497856 8.25000026 -0.40291908 -0.42947567 0.92626276 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.45888642999999 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.65320184 4.92951243 -2.85679909 +Mo 1.24609377 1.64030617 5.15000008 -1.17457283 0.38200691 -0.26237612 +S 1.59500003 1.20864666 1.45000007 0.13245047 -4.08212342 1.25324158 +S 1.20348300 -0.19341671 3.63561362 0.53542169 -0.50203758 1.08548099 +S 1.19625002 -0.17266381 6.64999992 0.62746642 -0.36347620 0.99656425 +S 1.54515628 0.94965094 11.55000068 0.53243610 -0.36388214 -0.21611161 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.21720381 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.06312916 0.55318350 -0.13095532 +Mo 1.19625002 -1.89930189 5.75000002 -1.38106408 1.26086380 -1.65751936 +S 1.17109732 1.74596350 7.26881764 0.43537066 0.27360625 0.37782104 +S 2.63395096 -0.78356007 4.05844140 0.73673690 -1.18487399 2.32545930 +S 1.64484378 0.94965094 1.55000009 -0.31587091 -0.59871368 -0.80895576 +S 1.54515628 0.94965094 11.55000068 0.46169826 -0.30406589 -0.10584989 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.9444295 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.98970128 -0.20029009 1.00381547 +Mo 1.84421878 -1.12231475 4.75000000 0.04399773 0.03917713 -0.58451603 +S 1.64484378 -0.94965094 11.55000068 -0.44556910 0.13764291 0.28320131 +S 1.64484378 1.81296998 9.55000064 0.00329819 -0.24419700 -1.13306055 +S 1.86555350 0.71757599 6.24843780 -0.12877178 0.01578948 -0.20318182 +S 1.64484378 -0.94965094 1.55000009 -0.46265633 0.25187757 0.63374162 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.571392429999996 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.91724947 0.96477600 -2.75943356 +Mo 1.67623884 -1.06995176 1.80846000 -0.38800159 -0.06414616 1.99874184 +S 0.96431489 0.68676387 3.61887243 -0.69424489 -1.29949473 -3.45215527 +S 1.54515628 0.94965094 11.55000068 0.62736622 -0.65532841 -0.64216649 +S 2.31574623 1.41948064 4.70826942 0.87490129 0.16303135 4.97451278 +S 1.54515628 -0.08633190 6.55000019 0.49722843 0.89116195 -0.11949931 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.27984092 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.76604845 0.52574385 0.99445673 +Mo 0.00000000 0.00000000 3.25000016 0.30049525 0.39367209 -1.29292572 +S 1.64484378 -0.94965094 11.55000068 -0.37275753 -0.18879688 -0.63883331 +S 1.59500003 -0.86331904 4.75000000 -0.04108102 -0.54007107 0.29883338 +S 1.69468753 1.89930189 9.85000061 -0.00760906 -0.50193662 -0.57326038 +S 1.64484378 -0.94965094 1.55000009 -0.64509608 0.31138864 1.21172930 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.60706519 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.09513049 -0.63125073 0.04924463 +Mo 0.55670831 -0.28728731 5.44904159 -0.48288025 0.43907053 2.62010154 +S 2.10252142 -1.07138879 7.14398702 0.36051900 -0.77280610 -1.76836297 +S 1.64484378 -0.94965094 1.55000009 -0.50614168 0.27957822 -0.74354868 +S 2.14328129 0.60432333 3.95000022 0.07059368 0.37246240 0.00405994 +S 1.64484378 -0.94965094 11.55000068 -0.53722124 0.31294568 -0.16149445 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.558335979999995 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.58515985 -0.84875002 -1.10167502 +Mo 1.49531253 0.86331904 6.35000034 0.25418211 0.41200457 -0.04274190 +S 1.64484378 -0.94965094 11.55000068 -0.49026477 0.31321790 0.04750884 +S 1.44546878 -0.94965094 4.85000012 0.26483800 -0.44459251 2.17824704 +S 0.79750001 0.34532762 3.25000016 -0.15170501 0.34852827 -0.53104823 +S 1.64484378 -0.94965094 1.55000009 -0.46221018 0.21959181 -0.55029073 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.38001164999999 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.14282753 -0.07378840 0.16864235 +Mo 1.44432519 -1.97419731 4.42089454 -0.09681661 1.22954877 -1.59052984 +S 2.72228546 -0.07399207 7.58575205 0.98421106 0.05651219 4.03788219 +S 1.44546878 -0.08633190 2.85000008 -0.14024266 -0.53386477 -0.56353144 +S 1.88780754 -1.66940578 9.30410453 0.23010454 0.21982486 -0.07502614 +S 1.44546878 -0.08633190 5.95000026 -1.12008387 -0.89823265 -1.97743712 +6 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11.55000068 0.00815692 -0.62868050 -0.23809101 +S 1.59500003 -0.86331904 1.55000009 0.12930838 -0.67688251 0.34301466 +S 1.14640627 -0.60432333 5.95000026 -0.07932492 -0.25627130 -1.08143731 +S 2.79125005 -0.51799142 7.65000033 0.08614229 -0.58622737 0.83991194 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.533354380000006 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.13709043 -0.67728811 -0.82027608 +Mo 0.99687502 1.20864666 4.85000012 -1.30898305 0.36752197 -0.71156708 +S 1.64484378 -0.94965094 1.55000009 -0.98308092 0.18813717 -2.50264542 +S 1.64484378 -0.94965094 11.55000068 -0.51671629 0.27614734 -0.11072826 +S 2.54392964 0.26060153 3.34071632 -0.01807486 0.68657004 2.32630038 +S 0.32658134 -0.27025757 6.48030217 1.68976468 -0.84108841 1.81891645 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.40015211 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.50316964 -0.62243989 -0.96394155 +Mo 0.89718752 1.20864666 6.55000019 0.05797919 0.65116040 -0.62089298 +S 2.44234379 0.25899571 5.05000036 0.22280099 -0.36003547 1.92945625 +S 1.64484378 -0.94965094 1.55000009 -0.07673760 0.43486453 -0.82647927 +S 1.64484378 -0.94965094 11.55000068 -0.52999642 0.27155449 -0.06205506 +S 0.88314025 0.24699064 3.32748375 -0.17721580 -0.37510405 0.54391260 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.52710933 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.78397910 -0.44988812 1.14214651 +Mo 1.69468753 0.86331904 10.05000007 -0.34439161 -0.29628615 -2.38732473 +S 1.64484378 -0.94965094 1.55000009 -0.48346840 0.27542081 -0.33261045 +S 1.64484378 1.81296998 4.95000024 0.00011235 -0.00142931 0.03330594 +S 1.64484378 -0.94965094 11.55000068 0.02350895 0.01434687 0.56391867 +S 1.69468753 -1.03598285 8.45000050 0.02025961 0.45783590 0.98056406 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.4409559 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.54600906 1.01862026 -2.29114446 +Mo 1.59500003 0.00000000 1.75000013 -0.51742774 0.42747064 3.23995295 +S 1.15830595 -1.72487512 9.09849254 -0.21197891 -0.16511224 -5.13991935 +S 1.68988443 2.18275925 10.22007847 -0.42129645 0.40397724 -2.97832663 +S 1.59500003 -0.86331904 11.55000068 0.15573353 -1.26008822 6.16012949 +S 1.54515628 1.81296998 3.25000016 0.44896050 -0.42486768 1.00930800 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.558335979999995 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.58515985 -0.84875002 -1.10167502 +Mo 1.49531253 0.86331904 6.35000034 0.25418211 0.41200457 -0.04274191 +S 1.44546878 -0.94965094 4.85000012 0.26483800 -0.44459251 2.17824704 +S 1.64484378 -0.94965094 1.55000009 -0.46221018 0.21959181 -0.55029073 +S 1.64484378 -0.94965094 11.55000068 -0.49026477 0.31321790 0.04750884 +S 0.79750001 0.34532762 3.25000016 -0.15170501 0.34852826 -0.53104823 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.65172188 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.10242600 1.58033867 0.79615786 +Mo 1.14640627 1.12231475 10.05000007 -0.16137162 0.52844390 1.85261079 +S 1.18909210 -0.75734647 8.47025734 -0.46454312 -0.52043557 6.71492788 +S 1.85827413 0.65524385 7.23075028 0.44911105 0.16033410 -4.03793893 +S 1.69292958 1.60933322 2.01610506 -0.02374896 -1.65518506 -2.66607763 +S 1.97731943 -1.95895336 5.96089817 0.30297865 -0.09349605 -2.65967996 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.55090901999999 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.00071917 1.67686434 -3.57429187 +Mo 1.59500003 0.00000000 1.75000013 -0.61816798 -0.07141575 2.28209868 +S 2.00799410 0.69817515 6.50822784 0.60816231 -0.28094888 -0.47918959 +S 1.59500003 -0.86331904 11.55000068 0.00966107 -1.29581782 -0.57201793 +S 1.54515628 1.81296998 3.25000016 0.72088840 -0.49011690 -1.07847420 +S 1.59500003 -0.86331904 4.95000024 -0.71982462 0.46143502 3.42187491 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.63997224 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.74815338 -0.18222175 -3.88471842 +Mo 1.89078825 0.66126664 3.67319531 -2.06863045 1.14145815 -2.53601454 +S 1.51536856 2.58216978 2.14736046 2.96265112 -2.70455864 -1.13438486 +S 2.59187505 0.00000000 6.64999992 0.15486425 -0.37479624 0.99375101 +S 1.93648526 -1.44583726 4.93119495 -1.45369995 1.87738248 6.10625903 +S 1.64484378 -0.94965094 11.55000068 -0.34333835 0.24273599 0.45510779 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.25272524 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.74307525 0.06942669 -1.54812940 +Mo 1.59500003 -1.89930189 4.55000015 0.55105785 -0.66714028 0.17149318 +S 1.64484378 -0.94965094 11.55000068 -0.46747083 0.44198483 -0.24398783 +S 1.64484378 -0.94965094 1.55000009 -0.40951836 0.83815507 -4.20237511 +S 1.64484378 1.81296998 6.05000038 -0.49281614 -0.42482084 0.96685502 +S 1.59500003 1.72663808 2.95000000 0.07567223 -0.25760547 4.85614414 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.11665018 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.09955889 -0.57995373 -0.21406773 +Mo 1.44546878 2.50362521 5.65000029 0.59598177 -0.33600065 -0.03533988 +S 1.64484378 -0.94965094 11.55000068 -0.53820026 0.30457241 -0.09090782 +S 1.64484378 -0.94965094 1.55000009 -0.34665504 0.59786950 -1.90830550 +S 1.48803995 -1.18346138 4.10328160 -0.65244852 -0.24495346 1.85318734 +S 1.45764515 -1.20278050 7.17997428 -0.15823684 0.25846594 0.39543359 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.776691379999995 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.07170115 -0.62028212 -0.04777932 +Mo 0.34890626 -0.08633190 6.25000022 0.04648968 1.15986426 -0.66811582 +S 1.94390628 -0.94965094 7.75000006 0.00333635 -0.68057384 1.00357694 +S 1.64484378 -0.94965094 11.55000068 -0.54526943 0.31171674 -0.07318918 +S 1.64484378 -0.94965094 1.55000009 -0.59841630 0.31502164 -0.26603716 +S 1.94700393 -0.96494289 4.70738319 0.02215855 -0.48574668 0.05154452 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.91006507 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.00838349 -0.64676291 0.43320696 +Mo 1.24609377 1.12231475 4.95000024 0.05823058 0.02185419 -1.48872456 +S 1.64484378 -0.94965094 1.55000009 -0.69893491 0.34443614 -2.57073710 +S 0.84112998 0.14718823 9.88434033 0.58064791 -0.01290628 -0.96931978 +S 2.82148459 0.24927817 3.36772453 0.21376457 -0.22505394 4.78457935 +S 1.64484378 -0.94965094 11.55000068 -0.14532466 0.51843281 -0.18900487 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-42.57840412 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.34932531 1.13179738 -1.27229524 +Mo 2.44234379 0.77698714 7.24999985 0.61446401 0.00207073 -0.05664356 +S 1.25457009 1.09328904 5.33824311 -1.18012692 0.66458793 0.75788537 +S 1.47946617 1.01882310 11.43499982 0.87461996 -0.68706686 2.03331615 +S 1.64484378 0.94965094 1.55000009 -0.39245367 -0.32945021 -0.11616663 +S 0.84096385 -0.12271399 8.81355226 0.43282195 -0.78193898 -1.34609608 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.33480428 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.09071014 0.17142675 -1.06569480 +Mo 1.49531253 2.07196569 5.45000005 1.18751792 0.27681840 -3.18446791 +S 1.31367320 -1.76321529 10.13382041 0.16794466 -0.04870341 0.27823661 +S 1.54515628 -1.64030617 3.85000010 -0.41462144 0.22675975 0.47383299 +S 1.51905559 0.93961617 8.48889397 0.31268786 0.02898733 3.63162581 +S 1.55879997 -1.58975615 6.91828841 -1.16281885 -0.65528882 -0.13353270 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.24659198 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.85195216 1.02830651 3.13605324 +Mo 1.39562503 -0.69065523 10.15000058 0.87944040 -0.48281379 -1.28787963 +S 1.39562503 1.20864666 8.55000023 -0.25046907 -0.03978838 0.25400781 +S 1.59500003 0.86331904 1.55000009 0.15166535 0.37167102 -0.23703494 +S 1.42580799 1.09262540 11.64160424 0.54159673 -1.07511998 -1.40991987 +S 0.64796876 -0.25899571 6.85000016 -0.47028125 0.19774462 -0.45522661 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.088244079999996 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.75090613 -0.41358824 1.44634428 +Mo 1.69468753 0.86331904 10.05000007 -0.27321573 0.17558142 0.48712059 +S 2.06590087 0.80388616 4.67320080 -0.32785929 0.28641200 1.51920303 +S 1.64484378 -0.94965094 11.55000068 0.01813126 -0.01187808 -1.65939137 +S 1.64484378 -0.94965094 1.55000009 -0.50826524 0.28625359 -0.66102023 +S 0.67247266 -0.49488884 6.24720215 0.34030287 -0.32278069 -1.13225631 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.284989700000004 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.11859783 -0.38074776 -1.39654836 +Mo 0.28963010 -0.29809213 9.67573076 2.38180968 3.13394159 3.52336095 +S 1.64484378 -0.94965094 1.55000009 0.07053829 0.21504566 0.55602163 +S 1.64484378 -0.94965094 11.55000068 0.15987678 -0.62916945 -1.00005708 +S 2.06170456 -1.03635688 8.26813014 -2.85194055 -2.54192713 -2.59092529 +S 0.61779000 0.64161522 3.17675370 0.35831363 0.20285709 0.90814814 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.56717028 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.72635335 1.20965029 -2.73570782 +Mo 1.34578127 -0.77698714 4.95000024 -0.57381968 0.38132935 0.51807784 +S 2.10322721 1.58067471 1.69014319 1.01476736 -2.11505217 3.03173518 +S 2.04300811 -1.15079135 8.24520602 0.60028621 -0.38403573 0.65582945 +S 2.99062505 0.17266381 6.55000019 -0.19203281 -0.08189627 -1.81119758 +S 1.64484378 -0.94965094 11.55000068 -0.12284774 0.99000452 0.34126293 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.21395668 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.04724827 0.28199658 -0.21911415 +Mo 0.68386362 0.27833023 3.36467191 -0.79635046 -0.18000083 -0.08889885 +S 1.19625002 -0.86331904 8.55000023 -0.38162877 0.13562516 0.24278636 +S 1.19625002 1.89930189 6.45000007 0.26005552 0.16340110 -0.39676504 +S 1.81361309 -2.36893251 10.30112455 -0.00090953 -0.38372153 0.48250309 +S 1.59500003 -0.86331904 1.55000009 0.87158498 -0.01730049 -0.02051141 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.64441 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.19199580 2.08073697 2.59172317 +Mo 1.54515628 -0.08633190 6.55000019 -0.16546612 0.03027564 0.44248571 +S 0.08683224 0.13456620 2.49449253 -0.09873375 -0.23544195 -1.64094940 +S 1.59500003 1.72663808 8.05000003 -0.42148604 0.10805260 -2.81156727 +S 1.90820107 1.53817104 11.33649302 -1.39234917 -1.62908651 2.32134460 +S 1.29823763 -1.75026587 9.86561234 2.27003089 -0.35453676 -0.90303681 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.1194824 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.96373196 -0.53747772 -0.10967634 +Mo 0.00000000 0.00000000 3.25000016 0.30433058 0.43111871 -1.44663559 +S 1.64484378 -0.94965094 1.55000009 -0.67985060 0.35049178 1.39077960 +S 1.64484378 -0.94965094 11.55000068 -0.51189137 0.29265965 0.30541223 +S 1.71131821 2.41433263 8.77329626 -0.02609427 0.01186526 -0.46751615 +S 1.59500003 -0.86331904 4.75000000 -0.05022630 -0.54865768 0.32763625 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.26573049 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.10494935 -0.69253294 -0.10224167 +Mo 0.61941676 0.68493411 8.32130248 -0.52247636 -0.18805250 -1.70943053 +S 1.64484378 1.81296998 6.55000019 0.38637457 0.28371062 1.91799128 +S 1.64484378 -0.94965094 11.55000068 -0.53236819 0.21871479 -0.31758070 +S 1.59500003 -0.86331904 4.85000012 0.11815463 0.06015289 0.16620267 +S 1.64484378 -0.94965094 1.55000009 -0.55463400 0.31800713 0.04505895 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-32.03747578000001 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.07961992 -0.75679932 0.97622456 +Mo 1.23635336 -0.93975387 9.12625618 -1.58257193 3.32074834 -3.55753585 +S 2.65384709 0.23930852 10.42141235 2.29212227 -3.75740651 -4.60774579 +S 1.64484378 -0.94965094 1.55000009 0.17419035 -0.28789196 0.13219692 +S 0.53213077 0.56285787 3.16203406 0.49977464 0.59788208 1.13165298 +S 1.64484378 -0.94965094 11.55000068 -1.46313524 0.88346736 5.92520718 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.16152407 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.16455707 -1.30334103 -2.85183730 +Mo 1.59500003 0.00000000 1.75000013 -0.35139538 -0.45117848 2.92148511 +S 1.59500003 0.86331904 11.55000068 0.16072355 0.20880772 1.30218495 +S 1.54515628 -1.81296998 3.25000016 0.44025176 0.53747820 1.21437554 +S 1.64484378 0.60432333 8.25000026 -0.77244118 0.60487453 1.17216192 +S 2.35760596 -0.90659104 9.90173311 0.35830418 0.40335906 -3.75837021 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-41.886528080000005 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.97932379 0.12686013 0.03513822 +Mo 2.79125005 0.17266381 6.85000016 3.09466478 0.15761990 0.02597899 +S 1.76071495 -0.80585983 5.08011271 -2.98820236 -0.46501514 0.74183623 +S 1.59500003 -0.86331904 11.55000068 -0.61189148 -0.42609845 0.67871988 +S 1.17268733 -0.75421779 8.42545071 -0.21109012 0.34486419 -1.06795227 +S 0.90097955 1.12448751 1.78745611 1.69584298 0.26176937 -0.41372106 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.15218161 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.69120813 -0.65901007 -2.60655940 +Mo 1.59500003 0.00000000 1.75000013 -0.22982355 -0.46425753 2.82765559 +S 2.39397818 0.59405943 6.31581054 -0.08275366 -0.01841333 0.26833022 +S 0.80821671 -0.63895749 9.79576167 -0.09940580 -0.39016762 -0.59452593 +S 1.54515628 -1.81296998 3.25000016 0.36899944 0.57753494 0.93171055 +S 1.59500003 0.86331904 11.55000068 0.73419171 0.95431360 -0.82661102 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.01760551 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.77332462 -1.55936108 -2.43739355 +Mo 1.59500003 0.00000000 1.75000013 0.71434456 1.58906551 4.60704032 +S 1.69468753 1.03598285 6.25000022 -0.00028991 0.04607109 0.33106989 +S 1.70032778 -1.66235849 3.40976509 -0.50060042 -0.89390682 -0.96253212 +S 1.59500003 0.86331904 11.55000068 0.48260150 0.58060230 -0.62897301 +S 1.02345405 -0.35070854 9.87174491 0.07726890 0.23752901 -0.90921152 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.6541748 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.11635397 -0.58508107 -0.98002006 +Mo 1.55144892 2.01106038 9.72956992 0.32941831 -0.20203452 -1.93598234 +S 1.64484378 -0.94965094 11.55000068 -0.51873285 -0.29290301 0.46626750 +S 0.79750001 0.34532762 3.25000016 0.39175367 0.32204030 0.54804602 +S 1.59500003 0.17266381 8.15000054 -0.12841390 0.49099742 0.99431807 +S 1.64484378 -0.94965094 1.55000009 0.04232874 0.26698088 0.90737080 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.44720034 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.10660368 -0.65970052 0.20969709 +Mo 0.04984375 -0.08633190 5.15000008 0.30334929 -0.18495426 -0.57269696 +S 1.69637302 0.81153337 3.52406946 -0.35521339 0.34580475 3.93758767 +S 1.64484378 -0.94965094 11.55000068 -0.55161603 0.31056731 -0.31503783 +S 1.59500003 0.00000000 7.85000057 -0.00804891 -0.04863950 -1.71262199 +S 1.64484378 -0.94965094 1.55000009 -0.49507464 0.23692221 -1.54692798 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.76603331 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.15207142 -0.21427275 3.07083030 +Mo 0.04984375 0.08633190 3.35000028 0.10499482 0.04172035 1.05544271 +S 1.37702983 0.64449402 9.80729517 -0.58694466 -0.32133562 -0.88071941 +S 1.64484378 -0.94965094 11.55000068 0.75716997 0.70651276 -0.95126763 +S 1.69404054 1.02956741 4.94596925 -0.38124554 -0.15118977 -0.70365432 +S 1.59500003 -0.86331904 1.75000013 0.25809682 -0.06143497 -1.59063165 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.53343361 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.85748356 -0.52088910 -1.43509686 +Mo 1.69468753 0.86331904 3.05000012 -0.37063696 -0.90685728 1.01624971 +S 1.64484378 -0.94965094 1.55000009 -0.05630410 0.02732915 -0.55338805 +S 1.64285659 2.02708764 6.32772938 -0.10261298 -0.17862977 0.72326216 +S 1.69468753 -1.03598285 4.65000027 0.17100937 1.29489843 -0.14220554 +S 1.64484378 -0.94965094 11.55000068 -0.49893889 0.28414857 0.39117858 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.94765309 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.42555689 1.51502788 2.39151178 +Mo 0.34890626 0.60432333 9.85000061 -0.56320307 -0.58617421 2.19817152 +S 2.74140630 0.08633190 6.75000043 -0.56811348 -0.30532130 -0.78551319 +S 1.59500003 -0.86331904 1.55000009 0.30811711 -0.59655427 -0.52283203 +S 1.81589542 1.40711529 8.43525080 1.33119485 0.79829443 -3.09086391 +S 1.94126459 -0.35082331 11.33724573 -1.93355230 -0.82527253 -0.19047417 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-43.83596019 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.06071732 0.62308694 0.37941323 +Mo 1.37112393 -0.92319454 8.05408294 1.35615381 -0.95951549 -0.26079384 +S 1.64484378 0.94965094 1.55000009 -0.55983191 -0.32647773 -0.00134580 +S 2.99062505 0.00000000 6.55000019 -0.33169690 0.04421050 -0.96467438 +S 3.04046880 -0.08633190 9.55000064 -0.79528990 0.98993206 -1.22557913 +S 1.64484378 0.94965094 11.55000068 -0.73005241 -0.37123629 2.07297993 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.81865472 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.69846801 -0.58126297 -4.01506925 +Mo 0.79750001 1.38131046 1.75000013 -0.92317481 0.62146519 2.15233416 +S 1.54515628 -0.94965094 11.55000068 -0.47235019 0.70073956 -0.26996560 +S 1.20993431 -0.89269528 8.31395652 -0.07796404 0.00648498 -0.15247388 +S 1.41859470 0.90560873 4.96349555 0.42097744 -0.67255745 0.50179408 +S 0.84734377 -0.43165952 3.25000016 0.35404359 -0.07486932 1.78338050 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.23677283 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.23623493 0.60381187 -3.85400944 +Mo 0.79750001 1.38131046 1.75000013 -1.09181731 0.57153430 2.70557849 +S 0.69781251 -0.34532762 6.64999992 0.05563975 0.00604164 -1.85984027 +S 1.54515628 0.94965094 11.55000068 1.07607726 -0.59180860 -0.63877612 +S 0.74765626 -0.43165952 3.25000016 1.18813082 -0.45241942 0.02857161 +S 1.44546878 0.94965094 4.95000024 0.00820441 -0.13715979 3.61847574 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.791174409999996 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.39202080 1.08862057 -1.31421685 +Mo 1.54515628 2.67628902 9.25000067 -0.05964280 -0.17400593 0.60333607 +S 1.54515628 -0.08633190 11.15000021 -0.22038183 -0.15691169 -1.17360751 +S 1.54515628 -0.08633190 6.55000019 -0.02112636 -0.09209964 -0.15923953 +S 0.86390006 -1.10583269 1.64749553 1.71653834 -0.91426789 0.32488914 +S 0.96947649 -1.22898822 4.86170618 -0.02336654 0.24866459 1.71883867 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.92772091 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.14280312 -0.26614122 -0.59713850 +Mo 1.92129555 -1.64657925 4.27963155 -1.02872766 -0.80203579 -2.38358549 +S 1.89406253 0.17266381 2.75000015 0.48252922 0.25709424 -0.29294044 +S 1.64484378 -0.94965094 11.55000068 -0.22895913 0.19209325 0.99559438 +S 1.89406253 0.17266381 5.85000014 1.02908332 0.43886323 -0.78793214 +S 1.22766273 1.58037425 7.14180931 -0.11112263 0.18012629 3.06600219 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.018551040000006 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.19465801 -0.71780739 -2.02736612 +Mo 1.69468753 1.03598285 6.25000022 0.01643601 0.04882996 -1.74087368 +S 1.64484378 -0.94965094 1.55000009 -0.32362439 0.69043412 -1.75774781 +S 1.69468753 -0.86331904 4.65000027 0.13016910 0.16245173 3.56681253 +S 1.64484378 -0.94965094 11.55000068 -0.45530685 0.30393334 0.20643400 +S 0.75581588 0.51478507 2.93208387 0.43766811 -0.48784177 1.75274108 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.580919179999995 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.32635720 -0.89199597 -4.17540185 +Mo 0.79750001 1.38131046 1.75000013 -0.50580332 0.63540164 3.04413078 +S 1.62596100 2.49492448 9.33874253 -0.01553112 0.56276644 -3.13589788 +S 1.54515628 -0.08633190 7.65000033 0.02481893 -0.30521346 2.22655076 +S 0.84734377 -0.43165952 3.25000016 0.33085909 -0.61573725 1.21708725 +S 1.58150645 0.73234249 11.48044438 0.49201361 0.61477861 0.82353094 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.831922309999996 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.40569058 1.09110127 1.85800226 +Mo 1.69468753 0.86331904 10.05000007 -0.28005814 -0.29789792 -2.44146857 +S 1.36419703 -0.09785837 1.80964001 0.91410211 -0.62906262 -0.76165845 +S 1.69468753 -1.03598285 8.45000050 0.05182251 0.44179605 1.08432627 +S 1.64484378 -0.94965094 11.55000068 -0.26136772 -0.56477811 0.40996636 +S 1.51738974 -0.97284566 5.19672636 -0.01880818 -0.04115868 -0.14916786 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-44.83653881 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.08335128 -0.61733687 -0.00000000 +Mo 1.64484378 1.81296998 6.55000019 0.00101152 1.37628636 -0.00000000 +S 1.64484378 -1.81296998 5.05000036 -0.00018528 -0.72498343 -1.06669233 +S 1.64484378 -0.94965094 1.55000009 -0.54199612 0.34550869 0.04017527 +S 1.64484378 -1.81296998 8.05000003 -0.00018528 -0.72498343 1.06669233 +S 1.64484378 -0.94965094 11.55000068 -0.54199612 0.34550869 -0.04017527 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-40.19239245 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 2.23973353 1.07569780 3.21804406 +Mo 0.49843751 0.86331904 8.75000047 -1.54718394 -0.89040334 -3.44253428 +S 2.02353528 1.75014335 10.24532241 -0.85521574 -0.11826424 -4.48726482 +S 2.04359379 1.81296998 7.15000012 0.42031727 -0.34033587 0.52638292 +S 1.59500003 -0.86331904 1.55000009 -0.10460975 -0.26119390 0.42069519 +S 1.85587035 -0.98916619 11.60426695 -0.15304137 0.53449955 3.76467694 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.52208140999999 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.45897599 -0.75916632 1.49664901 +Mo 1.75861738 -0.69042034 6.57974010 0.95331058 -0.16553736 2.44633123 +S 0.94079410 0.58349493 10.17033784 0.04215355 0.01239736 -2.22622281 +S 2.35455946 0.85848925 8.43381096 -0.53772467 0.21563564 -4.18374271 +S 1.64484378 -0.94965094 11.55000068 -0.33092970 0.43047473 2.31930943 +S 1.64484378 -0.94965094 1.55000009 -0.58578577 0.26619594 0.14767585 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.05589871 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.81041000 -0.07455926 -2.61742794 +Mo 0.79750001 1.38131046 1.75000013 -0.74463317 -0.11462154 2.90358976 +S 1.54515628 0.94965094 11.55000068 1.22588836 0.50222994 -0.97402525 +S 1.02016484 1.03324694 5.89959437 0.00203958 0.02613989 0.67280596 +S 1.33579953 -1.54148776 9.77712347 -0.35034733 -0.33992027 -0.49807283 +S 0.79750001 -0.51799142 3.25000016 0.67746257 0.00073124 0.51313030 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.80292922 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.22649374 -0.63843515 0.21351288 +Mo 1.69468753 0.86331904 10.05000007 0.51660140 -0.75301310 -1.42571075 +S 2.03003199 -1.87356598 8.23835432 -1.32954041 0.28496509 -0.24517050 +S 1.64484378 -0.94965094 11.55000068 0.63276515 0.50751822 0.56647975 +S 1.64484378 -0.94965094 1.55000009 -0.02558651 0.39613930 0.27042384 +S 0.79750001 0.34532762 3.25000016 0.43225411 0.20282563 0.62046478 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-35.43931237 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.01712567 0.16349947 0.68497970 +Mo 1.65461678 2.48647064 7.85791653 0.65637274 0.10452816 2.16153130 +S 1.47654751 1.56160324 4.63932372 0.22342525 0.72267809 -2.93373727 +S 1.50392273 -0.85916034 3.01980929 0.37557427 -1.01954180 -0.13759068 +S 1.69468753 -1.20864666 6.35000034 -0.86730851 -0.06423810 0.50410029 +S 1.69468753 -1.20864666 9.45000013 -0.37093807 0.09307418 -0.27928334 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-34.58548532 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.48255853 -0.25287700 -1.19555419 +Mo 1.65835630 2.38640030 7.90859102 0.86663273 0.52935764 0.36463311 +S 2.53175306 -0.51793791 10.97456693 0.32717044 -0.24252967 4.65165439 +S 1.98697905 -1.95582110 4.79515799 0.19505095 -0.30714752 -1.72122175 +S 1.72409207 0.75494713 9.52436864 -0.42088478 -1.05331110 -2.58741343 +S 1.69468753 0.51799142 6.35000034 -0.48541080 1.32650765 0.48790186 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-37.06157254 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -0.45879101 0.17064753 0.44010675 +Mo 0.09968750 0.17266381 6.45000007 0.13983286 0.77536622 -0.25878183 +S 1.69468753 -0.69065523 4.95000024 -0.11335930 -0.61492372 1.58175506 +S 1.64484378 -0.94965094 1.55000009 0.47608538 0.06825911 -0.34851211 +S 1.64484378 1.98563379 3.25000016 -0.02118073 -0.58781334 -0.33404196 +S 2.42644068 1.30363780 11.41899846 -0.02258719 0.18846420 -1.08052591 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.12602688 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.06489921 -0.60842480 0.70667627 +Mo 2.45331433 0.45649578 9.65856988 0.66530912 -0.12639656 -0.60088151 +S 1.59471259 -0.82002951 7.98766553 -0.45449411 -0.12391894 -0.41492964 +S 1.64484378 -0.94965094 11.55000068 -0.72576764 0.63743592 0.03962948 +S 0.13447573 -0.07175370 5.62987815 -0.03205758 -0.07001652 0.01952940 +S 1.64484378 -0.94965094 1.55000009 -0.51788899 0.29132090 0.24997600 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.890088039999995 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.34530466 -0.74098199 -0.95334855 +Mo 2.44234379 -0.43165952 6.15000010 -0.09788597 0.22369693 0.02747710 +S 1.64484378 -0.94965094 1.55000009 -0.15897483 0.47674973 -0.38536987 +S 0.81914646 0.51301689 7.71232311 0.04670950 -0.17265989 -1.20679940 +S 0.79750001 0.34532762 3.25000016 0.41196812 -0.05534864 2.53350392 +S 1.64484378 -0.94965094 11.55000068 -0.54712149 0.26854386 -0.01546320 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.14530855 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 3.45973871 -2.42040877 1.92145179 +Mo 1.57896843 0.64866211 1.93374524 0.22546605 0.64770482 0.81573482 +S 1.54515628 2.50362521 3.45000001 1.41518671 0.03508566 0.53471462 +S 2.31600168 0.78496351 8.30342481 -0.08370039 0.00518931 -0.14094864 +S 1.85911977 0.83696736 11.74413539 -3.72481367 2.01526876 -3.96469015 +S 1.13688975 0.63504501 5.03232491 -1.29187741 -0.28283976 0.83373756 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.46102194 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.65081355 -0.58426724 -0.01752674 +Mo 1.69468753 -0.86331904 10.05000007 -0.39673071 0.19852871 -2.52980278 +S 1.64484378 -1.98563379 3.25000016 0.00968608 0.65714186 0.42937937 +S 1.64484378 0.94965094 11.55000068 0.03241670 0.16245782 0.69124027 +S 1.69468753 1.03598285 8.45000050 0.03035324 -0.42920364 1.09552987 +S 1.64484378 0.94965094 1.55000009 -0.32653887 -0.00465751 0.33118002 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.80273441 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.53614441 0.77270929 -3.88234350 +Mo 0.79750001 1.38131046 1.75000013 0.21116939 -1.33389799 5.06237978 +S 1.54515628 0.94965094 11.55000068 1.18017004 -0.55888749 -0.42906819 +S 0.82511245 -0.69776926 3.41475063 0.16429460 1.13645529 -0.67571257 +S 1.29593752 -2.24462950 6.75000043 -0.05198475 0.13867260 2.44724504 +S 1.29593752 0.69065523 8.45000050 0.03249513 -0.15505171 -2.52250056 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-36.236921970000004 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 -1.67491395 -0.19469384 3.51958489 +Mo 1.64484378 -1.81296998 9.55000064 0.04154514 -0.04745296 -1.69629514 +S 2.64171880 -0.25899571 6.35000034 -0.04359320 -0.24175334 -2.41624631 +S 1.14638821 1.02314227 1.85477126 1.67547552 -0.02705421 -2.35758658 +S 1.64484378 0.94965094 11.55000068 0.00612690 0.41153379 0.41217039 +S 0.99568332 -0.26424836 4.66298103 -0.00464041 0.09942055 2.53837276 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-38.38997066 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 1.13930489 0.63695613 -1.18479338 +Mo 1.09656252 0.51799142 4.25000018 0.17238750 1.58934343 -1.54286888 +S 1.64484378 0.94965094 11.55000068 -1.03554154 -0.67433155 0.31778194 +S 2.40706857 1.35547831 1.74385878 -0.39729014 -0.14869582 2.00633384 +S 1.09656252 -0.51799142 7.45000009 0.26942735 -0.02370010 1.03856841 +S 2.66919899 -0.35724410 5.72770329 -0.14828807 -1.37957207 -0.63502193 +6 +Lattice="1.5950000286102295 -2.7626209259033203 0.0 1.5950000286102295 2.7626209259033203 0.0 0.0 0.0 13.100000381469727" Properties=species:S:1:pos:R:3:forces:R:3 energy=-39.549653850000006 pbc="T T T" +Mo 0.00000000 0.00000000 0.00000000 0.17686202 0.77297457 1.06853944 +Mo 0.89718752 0.34532762 6.05000038 -0.15506828 -0.19896376 -0.27085682 +S 1.05332438 -0.24826713 9.75951831 0.08963378 0.08330104 -0.89186260 +S 1.64484378 0.94965094 11.55000068 0.16098862 -0.64718866 -0.47928439 +S 1.64484378 0.94965094 1.55000009 -0.58223464 -0.24970604 -0.32739487 +S 2.45816382 1.22814711 4.56854113 0.30981850 0.23958286 0.90085924 diff --git a/example/python_pkg/MoS2_learn/DRAFFLE/learn.py b/example/python_pkg/MoS2_learn/DRAFFLE/learn.py index 38d61596..11a97e97 100644 --- a/example/python_pkg/MoS2_learn/DRAFFLE/learn.py +++ b/example/python_pkg/MoS2_learn/DRAFFLE/learn.py @@ -7,18 +7,18 @@ import numpy as np import os from joblib import Parallel, delayed +from pathlib import Path + +script_dir = Path(__file__).resolve().parent import logging logging.basicConfig(level=logging.DEBUG) # Function to relax a structure -def process_structure(i, atoms, num_structures_old, calc_params, optimise_structure, iteration, calc): +def process_structure(i, atoms, calc_params, optimise_structure, calc): # Check if the structure has already been processed - if i < num_structures_old: - return # calc = Vasp(**calc_params, label=f"struct{i}", directory=f"iteration{iteration}/struct{i}/", txt=f"stdout{i}.o") - inew = i - num_structures_old atoms.calc = calc # positions_initial = atoms.get_positions() @@ -28,9 +28,9 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct # Optimise the structure if requested if optimise_structure: - optimizer = FIRE(atoms, trajectory = f"traje{inew}.traj", logfile=f"optimisation{inew}.log") + optimizer = FIRE(atoms, trajectory = f"traje{i}.traj", logfile=f"optimisation{i}.log") try: - optimizer.run(fmax=0.05, steps=100) + optimizer.run(fmax=0.02, steps=200) except Exception as e: print(f"Optimisation failed: {e}") return None, None, None @@ -49,7 +49,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct print(f"Distance too small: {atoms.get_all_distances(mic=True).min()}") return None, None, None - if abs(energy_rlxd - energy_unrlxd) > 10.0: + if abs(energy_rlxd - energy_unrlxd) > 5.0: print(f"Energy difference too large: {energy_rlxd} vs {energy_unrlxd}") return None, None, None @@ -92,9 +92,9 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct generator.distributions.set_width([0.025, np.pi/200.0, np.pi/200.0]) # set the initial database - Mo_bulk = read("../Mo.poscar") + Mo_bulk = read(script_dir/ ".." / "Mo.poscar") Mo_bulk.calc = calc - S_bulk = read("../S.poscar") + S_bulk = read(script_dir/ ".." / "S.poscar") S_bulk.calc = calc initial_database = [Mo_bulk, S_bulk] generator.distributions.create(initial_database) @@ -119,21 +119,20 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct num_structures_old = 0 unrlxd_structures = [] rlxd_structures = [] + generator.init_seed(put=seed) # start the iterations for iter in range(200): # generate the structures - generator.generate( + generated_structures = generator.generate( num_structures = 5, stoichiometry = { 'Mo': 1 , 'S': 4 }, - seed = seed*1000+iter, - method_ratio = {"void": 0.5, "rand": 0.05, "walk": 0.5, "grow": 0.0, "min": 1.0}, + method_ratio = {"void": 0.1, "rand": 0.01, "walk": 0.25, "grow": 0.25, "min": 1.0}, verbose = 0, + calc = calc, ) # print the number of structures generated print("Total number of structures generated: ", generator.num_structures) - generated_structures = generator.get_structures(calc) - num_structures_new = len(generated_structures) # check if directory iteration[iter] exists, if not create it iterdir = f"iteration{iter}/" @@ -142,64 +141,63 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct generator.print_settings(iterdir+"generator_settings.txt") # set up list of energies - energy_unrlxd = np.zeros(num_structures_new - num_structures_old) - energy_rlxd = np.zeros(num_structures_new - num_structures_old) - for i in range(num_structures_new - num_structures_old): - write(iterdir+f"POSCAR_unrlxd_{i}", generated_structures[num_structures_old + i]) - print(f"Structure {i} energy per atom: {generated_structures[num_structures_old + i].get_potential_energy() / len(generated_structures[num_structures_old + i])}") - unrlxd_structures.append(generated_structures[num_structures_old + i].copy()) - unrlxd_structures[-1].calc = SinglePointCalculator( - generated_structures[num_structures_old + i], - energy=generated_structures[num_structures_old + i].get_potential_energy(), - forces=generated_structures[num_structures_old + i].get_forces() - ) + for i in reversed(range(len(generated_structures))): + if generated_structures[i] is None: + print(f"Structure {i} is None, skipping") + del generated_structures[i] + continue + write(iterdir+f"POSCAR_unrlxd_{i}", generated_structures[i]) + print(f"Structure {i} energy per atom: {generated_structures[i].get_potential_energy() / len(generated_structures[i])}") + # Start parallel execution print("Starting parallel execution") results = Parallel(n_jobs=5)( - delayed(process_structure)(i, generated_structures[i].copy(), num_structures_old, calc_params, optimise_structure, iteration=seed, calc=calc) - for i in range(num_structures_old, num_structures_new) + delayed(process_structure)(i, generated_structures[i].copy(), calc_params, optimise_structure, calc=calc) + for i in range(len(generated_structures)) ) # Wait for all futures to complete + energies_unrlxd = [] + energies_rlxd = [] for j, result in enumerate(results): - generated_structures[num_structures_old + j], energy_unrlxd[j], energy_rlxd[j] = result - if generated_structures[num_structures_old + j] is None: + rlxd_generated_structure, energy_unrlxd, energy_rlxd = result + if rlxd_generated_structure is None: print("Structure failed the checks") continue - rlxd_structures.append(generated_structures[num_structures_old + j].copy()) - rlxd_structures[-1].calc = SinglePointCalculator( - generated_structures[j+num_structures_old], - energy=generated_structures[num_structures_old + j].get_potential_energy(), - forces=generated_structures[num_structures_old + j].get_forces() - ) + else: + unrlxd_structures.append(generated_structures[j].copy()) + unrlxd_structures[-1].calc = SinglePointCalculator( + generated_structures[j], + energy=generated_structures[j].get_potential_energy(), + forces=generated_structures[j].get_forces() + ) + rlxd_structures.append(rlxd_generated_structure.copy()) + rlxd_structures[-1].calc = SinglePointCalculator( + rlxd_generated_structure, + energy=rlxd_generated_structure.get_potential_energy(), + forces=rlxd_generated_structure.get_forces() + ) + energies_unrlxd.append(energy_unrlxd) + energies_rlxd.append(energy_rlxd) print("All futures completed") + num_structures_new = len(energies_unrlxd) - # Remove structures that failed the checks - for j, atoms in reversed(list(enumerate(generated_structures))): - if atoms is None: - energy_unrlxd = np.delete(energy_unrlxd, j-num_structures_old) - energy_rlxd = np.delete(energy_rlxd, j-num_structures_old) - del generated_structures[j] - del unrlxd_structures[j] - del rlxd_structures[j] - generator.remove_structure(j) - num_structures_new = len(generated_structures) # write the structures to files - for i in range(num_structures_new - num_structures_old): - write(iterdir+f"POSCAR_{i}", generated_structures[num_structures_old + i]) - print(f"Structure {i} energy per atom: {energy_rlxd[i]}") + for i in range(num_structures_new): + write(iterdir+f"POSCAR_{i}", rlxd_structures[num_structures_old + i]) + print(f"Structure {i} energy per atom: {energies_rlxd[i]}") # append energy per atom to the 'energies_unrlxd_filename' file with open(energies_unrlxd_filename, "a") as energy_file: - energy_file.write(f"{i+num_structures_old} {energy_unrlxd[i]}\n") + energy_file.write(f"{i+num_structures_old} {energies_unrlxd[i]}\n") # append energy per atom to the 'energies_rlxd_filename' file with open(energies_rlxd_filename, "a") as energy_file: - energy_file.write(f"{i+num_structures_old} {energy_rlxd[i]}\n") + energy_file.write(f"{i+num_structures_old} {energies_rlxd[i]}\n") # update the distribution functions print("Updating distributions") - generator.distributions.update(generated_structures[num_structures_old:], from_host=False, deallocate_systems=False) + generator.distributions.update(generated_structures, from_host=False, deallocate_systems=False) # print the new distribution functions to a file print("Printing distributions") @@ -210,7 +208,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct generator.distributions.deallocate_systems() # update the number of structures generated - num_structures_old = num_structures_new + num_structures_old += num_structures_new # Write the final distribution functions to a file generator.distributions.write_gdfs(f"gdfs_seed{seed}.txt") diff --git a/example/python_pkg/MoS2_learn/DRAFFLE/learn_chgnet-dftd4.py b/example/python_pkg/MoS2_learn/DRAFFLE/learn_chgnet-dftd4.py new file mode 100644 index 00000000..2b2d1625 --- /dev/null +++ b/example/python_pkg/MoS2_learn/DRAFFLE/learn_chgnet-dftd4.py @@ -0,0 +1,231 @@ +from dftd4.ase import DFTD4 +from chgnet.model import CHGNetCalculator +from ase.calculators.mixing import SumCalculator +from ase.calculators.singlepoint import SinglePointCalculator +from raffle.generator import raffle_generator +from ase import build, Atoms +from ase.optimize import FIRE +from ase.io import write, read +import numpy as np +import os +from joblib import Parallel, delayed +from pathlib import Path + +script_dir = Path(__file__).resolve().parent + +import logging +logging.basicConfig(level=logging.DEBUG) + +# Function to relax a structure +def process_structure(i, atoms, calc_params, optimise_structure, calc): + # Check if the structure has already been processed + + # calc = Vasp(**calc_params, label=f"struct{i}", directory=f"iteration{iteration}/struct{i}/", txt=f"stdout{i}.o") + atoms.calc = calc + # positions_initial = atoms.get_positions() + + # Calculate and save the initial energy per atom + energy_unrlxd = atoms.get_potential_energy() / len(atoms) + print(f"Initial energy per atom: {energy_unrlxd}") + + # Optimise the structure if requested + if optimise_structure: + optimizer = FIRE(atoms, trajectory = f"traje{i}.traj", logfile=f"optimisation{i}.log") + try: + optimizer.run(fmax=0.02, steps=200) + except Exception as e: + print(f"Optimisation failed: {e}") + return None, None, None + + # Save the optimised structure and its energy per atom + energy_rlxd = atoms.get_potential_energy() / len(atoms) + + # Get the distance matrix + distances = atoms.get_all_distances(mic=True) + + # Set self-distances (diagonal entries) to infinity to ignore them + np.fill_diagonal(distances, np.inf) + + # Check if the minimum non-self distance is below 1.5 + if distances.min() < 1.0: + print(f"Distance too small: {atoms.get_all_distances(mic=True).min()}") + return None, None, None + + if abs(energy_rlxd - energy_unrlxd) > 10.0: + print(f"Energy difference too large: {energy_rlxd} vs {energy_unrlxd}") + return None, None, None + + return atoms, energy_unrlxd, energy_rlxd + + +if __name__ == "__main__": + + # set up the calculator + calc_params = {} + calc = SumCalculator( [ DFTD4(method='PBE'), CHGNetCalculator() ] ) + + # set up the hosts + hosts = [] + a = 3.19 + hosts.append(Atoms('Mo', positions=[(0, 0, 0)], cell=[ + [a * 0.5, a * -np.sqrt(3.0)/2.0, 0.0], + [a * 0.5, a * np.sqrt(3.0)/2.0, 0.0], + [0.0, 0.0, 13.1] + ], pbc=True, calculator=calc)) + + # set the parameters for the generator + optimise_structure = True + + # loop over random seeds + for seed in range(1): + print(f"Seed: {seed}") + energies_rlxd_filename = f"energies_rlxd_seed{seed}.txt" + energies_unrlxd_filename = f"energies_unrlxd_seed{seed}.txt" + generator = raffle_generator() + generator.distributions.set_element_energies( + { + 'Mo': -23.00869551/2, + 'S': -525.85160941/128 + } + ) + # set energy scale + generator.distributions.set_kBT(0.4) + # set the distribution function widths (2-body, 3-body, 4-body) + generator.distributions.set_width([0.025, np.pi/200.0, np.pi/200.0]) + + # set the initial database + Mo_bulk = read(script_dir/ ".." / "Mo.poscar") + Mo_bulk.calc = calc + S_bulk = read(script_dir/ ".." / "S.poscar") + S_bulk.calc = calc + initial_database = [Mo_bulk, S_bulk] + generator.distributions.create(initial_database) + + # set the host + generator.set_host(hosts[0]) + + # check if the energies file exists, if not create it + if os.path.exists(energies_rlxd_filename): + with open(energies_rlxd_filename, "w") as energy_file: + pass + else: + open(energies_rlxd_filename, "w").close() + + if os.path.exists(energies_unrlxd_filename): + with open(energies_unrlxd_filename, "w") as energy_file: + pass + else: + open(energies_unrlxd_filename, "w").close() + + # initialise the number of structures generated + num_structures_old = 0 + unrlxd_structures = [] + rlxd_structures = [] + generator.init_seed(put=seed) + # start the iterations + for iter in range(200): + # generate the structures + generated_structures = generator.generate( + num_structures = 5, + stoichiometry = { 'Mo': 1 , 'S': 4 }, + method_ratio = {"void": 0.1, "rand": 0.01, "walk": 0.25, "grow": 0.25, "min": 1.0}, + verbose = 0, + calc = calc, + ) + + # print the number of structures generated + print("Total number of structures generated: ", generator.num_structures) + + # check if directory iteration[iter] exists, if not create it + iterdir = f"iteration{iter}/" + if not os.path.exists(iterdir): + os.makedirs(iterdir) + generator.print_settings(iterdir+"generator_settings.txt") + + # set up list of energies + for i in reversed(range(len(generated_structures))): + if generated_structures[i] is None: + print(f"Structure {i} is None, skipping") + del generated_structures[i] + continue + write(iterdir+f"POSCAR_unrlxd_{i}", generated_structures[i]) + print(f"Structure {i} energy per atom: {generated_structures[i].get_potential_energy() / len(generated_structures[i])}") + + + # Wait for all futures to complete + energies_unrlxd = [] + energies_rlxd = [] + for j in range(len(generated_structures)): + rlxd_generated_structure, energy_unrlxd, energy_rlxd = process_structure( + j, generated_structures[j].copy(), calc_params, optimise_structure, calc=calc + ) + if rlxd_generated_structure is None: + print("Structure failed the checks") + continue + else: + unrlxd_structures.append(generated_structures[j].copy()) + unrlxd_structures[-1].calc = SinglePointCalculator( + generated_structures[j], + energy=generated_structures[j].get_potential_energy(), + forces=generated_structures[j].get_forces() + ) + rlxd_structures.append(rlxd_generated_structure.copy()) + rlxd_structures[-1].calc = SinglePointCalculator( + rlxd_generated_structure, + energy=rlxd_generated_structure.get_potential_energy(), + forces=rlxd_generated_structure.get_forces() + ) + energies_unrlxd.append(energy_unrlxd) + energies_rlxd.append(energy_rlxd) + print("All futures completed") + num_structures_new = len(energies_unrlxd) + + + # write the structures to files + for i in range(num_structures_new): + write(iterdir+f"POSCAR_{i}", rlxd_structures[num_structures_old + i]) + print(f"Structure {i} energy per atom: {energies_rlxd[i]}") + # append energy per atom to the 'energies_unrlxd_filename' file + with open(energies_unrlxd_filename, "a") as energy_file: + energy_file.write(f"{i+num_structures_old} {energies_unrlxd[i]}\n") + # append energy per atom to the 'energies_rlxd_filename' file + with open(energies_rlxd_filename, "a") as energy_file: + energy_file.write(f"{i+num_structures_old} {energies_rlxd[i]}\n") + + # update the distribution functions + print("Updating distributions") + generator.distributions.update(generated_structures, from_host=False, deallocate_systems=False) + + # print the new distribution functions to a file + print("Printing distributions") + generator.distributions.write_dfs(iterdir+"distributions.txt") + generator.distributions.write_2body(iterdir+"df2.txt") + generator.distributions.write_3body(iterdir+"df3.txt") + generator.distributions.write_4body(iterdir+"df4.txt") + generator.distributions.deallocate_systems() + + # update the number of structures generated + num_structures_old += num_structures_new + + # Write the final distribution functions to a file + generator.distributions.write_gdfs(f"gdfs_seed{seed}.txt") + + # Read energies from the file + with open(energies_rlxd_filename, "r") as energy_file: + energies = energy_file.readlines() + + # Parse and sort the energies + energies = [line.strip().split() for line in energies] + energies = sorted(energies, key=lambda x: float(x[1])) + + # Write the sorted energies back to the file + with open(f"sorted_{energies_rlxd_filename}", "w") as energy_file: + for entry in energies: + energy_file.write(f"{int(entry[0])} {float(entry[1])}\n") + + # Write the structures to files + write(f"unrlxd_structures_seed{seed}.traj", unrlxd_structures) + write(f"rlxd_structures_seed{seed}.traj", rlxd_structures) + print("All generated and relaxed structures written") + + print("Learning complete") \ No newline at end of file diff --git a/example/python_pkg/MoS2_learn/DRAFFLE/learn_mace.py b/example/python_pkg/MoS2_learn/DRAFFLE/learn_mace.py new file mode 100644 index 00000000..17f5fc56 --- /dev/null +++ b/example/python_pkg/MoS2_learn/DRAFFLE/learn_mace.py @@ -0,0 +1,234 @@ +from mace.calculators import mace_mp +from ase.calculators.singlepoint import SinglePointCalculator +from raffle.generator import raffle_generator +from ase import build, Atoms +from ase.optimize import FIRE +from ase.io import write, read +import numpy as np +import os +from joblib import Parallel, delayed +from pathlib import Path + +script_dir = Path(__file__).resolve().parent + +import logging +logging.basicConfig(level=logging.DEBUG) + +# Function to relax a structure +def process_structure(i, atoms, calc_params, optimise_structure, calc): + # Check if the structure has already been processed + + # calc = Vasp(**calc_params, label=f"struct{i}", directory=f"iteration{iteration}/struct{i}/", txt=f"stdout{i}.o") + atoms.calc = calc + # positions_initial = atoms.get_positions() + + # Calculate and save the initial energy per atom + energy_unrlxd = atoms.get_potential_energy() / len(atoms) + print(f"Initial energy per atom: {energy_unrlxd}") + + # Optimise the structure if requested + if optimise_structure: + optimizer = FIRE(atoms, trajectory = f"traje{i}.traj", logfile=f"optimisation{i}.log") + try: + optimizer.run(fmax=0.02, steps=200) + except Exception as e: + print(f"Optimisation failed: {e}") + return None, None, None + + # Save the optimised structure and its energy per atom + energy_rlxd = atoms.get_potential_energy() / len(atoms) + + # Get the distance matrix + distances = atoms.get_all_distances(mic=True) + + # Set self-distances (diagonal entries) to infinity to ignore them + np.fill_diagonal(distances, np.inf) + + # Check if the minimum non-self distance is below 1.5 + if distances.min() < 1.0: + print(f"Distance too small: {atoms.get_all_distances(mic=True).min()}") + return None, None, None + + if abs(energy_rlxd - energy_unrlxd) > 5.0: + print(f"Energy difference too large: {energy_rlxd} vs {energy_unrlxd}") + return None, None, None + + return atoms, energy_unrlxd, energy_rlxd + + +if __name__ == "__main__": + + # set up the calculator + calc_params = { 'model': "medium", 'dispersion': True } + calc = mace_mp(**calc_params) + + # set up the hosts + hosts = [] + a = 3.19 + hosts.append(Atoms('Mo', positions=[(0, 0, 0)], cell=[ + [a * 0.5, a * -np.sqrt(3.0)/2.0, 0.0], + [a * 0.5, a * np.sqrt(3.0)/2.0, 0.0], + [0.0, 0.0, 13.1] + ], pbc=True, calculator=calc)) + + # set the parameters for the generator + optimise_structure = True + + # loop over random seeds + for seed in range(1): + print(f"Seed: {seed}") + energies_rlxd_filename = f"energies_rlxd_seed{seed}.txt" + energies_unrlxd_filename = f"energies_unrlxd_seed{seed}.txt" + generator = raffle_generator() + generator.distributions.set_element_energies( + { + 'Mo': -23.00869551/2, + 'S': -525.85160941/128 + } + ) + # set energy scale + generator.distributions.set_kBT(0.4) + # set the distribution function widths (2-body, 3-body, 4-body) + generator.distributions.set_width([0.025, np.pi/200.0, np.pi/200.0]) + + # set the initial database + Mo_bulk = read(script_dir/ ".." / "Mo.poscar") + Mo_bulk.calc = calc + S_bulk = read(script_dir/ ".." / "S.poscar") + S_bulk.calc = calc + initial_database = [Mo_bulk, S_bulk] + generator.distributions.create(initial_database) + + # set the host + generator.set_host(hosts[0]) + + # check if the energies file exists, if not create it + if os.path.exists(energies_rlxd_filename): + with open(energies_rlxd_filename, "w") as energy_file: + pass + else: + open(energies_rlxd_filename, "w").close() + + if os.path.exists(energies_unrlxd_filename): + with open(energies_unrlxd_filename, "w") as energy_file: + pass + else: + open(energies_unrlxd_filename, "w").close() + + # initialise the number of structures generated + num_structures_old = 0 + unrlxd_structures = [] + rlxd_structures = [] + generator.init_seed(put=seed) + # start the iterations + for iter in range(200): + # generate the structures + generated_structures = generator.generate( + num_structures = 5, + stoichiometry = { 'Mo': 1 , 'S': 4 }, + method_ratio = {"void": 0.1, "rand": 0.01, "walk": 0.25, "grow": 0.25, "min": 1.0}, + verbose = 0, + calc = calc, + ) + + # print the number of structures generated + print("Total number of structures generated: ", generator.num_structures) + + # check if directory iteration[iter] exists, if not create it + iterdir = f"iteration{iter}/" + if not os.path.exists(iterdir): + os.makedirs(iterdir) + generator.print_settings(iterdir+"generator_settings.txt") + + # set up list of energies + for i in reversed(range(len(generated_structures))): + if generated_structures[i] is None: + print(f"Structure {i} is None, skipping") + del generated_structures[i] + continue + write(iterdir+f"POSCAR_unrlxd_{i}", generated_structures[i]) + print(f"Structure {i} energy per atom: {generated_structures[i].get_potential_energy() / len(generated_structures[i])}") + + + # Start parallel execution + print("Starting parallel execution") + results = Parallel(n_jobs=5)( + delayed(process_structure)(i, generated_structures[i].copy(), calc_params, optimise_structure, calc=calc) + for i in range(len(generated_structures)) + ) + + # Wait for all futures to complete + energies_unrlxd = [] + energies_rlxd = [] + for j, result in enumerate(results): + rlxd_generated_structure, energy_unrlxd, energy_rlxd = result + if rlxd_generated_structure is None: + print("Structure failed the checks") + continue + else: + unrlxd_structures.append(generated_structures[j].copy()) + unrlxd_structures[-1].calc = SinglePointCalculator( + generated_structures[j], + energy=generated_structures[j].get_potential_energy(), + forces=generated_structures[j].get_forces() + ) + rlxd_structures.append(rlxd_generated_structure.copy()) + rlxd_structures[-1].calc = SinglePointCalculator( + rlxd_generated_structure, + energy=rlxd_generated_structure.get_potential_energy(), + forces=rlxd_generated_structure.get_forces() + ) + energies_unrlxd.append(energy_unrlxd) + energies_rlxd.append(energy_rlxd) + print("All futures completed") + num_structures_new = len(energies_unrlxd) + + + # write the structures to files + for i in range(num_structures_new): + write(iterdir+f"POSCAR_{i}", rlxd_structures[num_structures_old + i]) + print(f"Structure {i} energy per atom: {energies_rlxd[i]}") + # append energy per atom to the 'energies_unrlxd_filename' file + with open(energies_unrlxd_filename, "a") as energy_file: + energy_file.write(f"{i+num_structures_old} {energies_unrlxd[i]}\n") + # append energy per atom to the 'energies_rlxd_filename' file + with open(energies_rlxd_filename, "a") as energy_file: + energy_file.write(f"{i+num_structures_old} {energies_rlxd[i]}\n") + + # update the distribution functions + print("Updating distributions") + generator.distributions.update(generated_structures, from_host=False, deallocate_systems=False) + + # print the new distribution functions to a file + print("Printing distributions") + generator.distributions.write_dfs(iterdir+"distributions.txt") + generator.distributions.write_2body(iterdir+"df2.txt") + generator.distributions.write_3body(iterdir+"df3.txt") + generator.distributions.write_4body(iterdir+"df4.txt") + generator.distributions.deallocate_systems() + + # update the number of structures generated + num_structures_old += num_structures_new + + # Write the final distribution functions to a file + generator.distributions.write_gdfs(f"gdfs_seed{seed}.txt") + + # Read energies from the file + with open(energies_rlxd_filename, "r") as energy_file: + energies = energy_file.readlines() + + # Parse and sort the energies + energies = [line.strip().split() for line in energies] + energies = sorted(energies, key=lambda x: float(x[1])) + + # Write the sorted energies back to the file + with open(f"sorted_{energies_rlxd_filename}", "w") as energy_file: + for entry in energies: + energy_file.write(f"{int(entry[0])} {float(entry[1])}\n") + + # Write the structures to files + write(f"unrlxd_structures_seed{seed}.traj", unrlxd_structures) + write(f"rlxd_structures_seed{seed}.traj", rlxd_structures) + print("All generated and relaxed structures written") + + print("Learning complete") \ No newline at end of file diff --git a/example/python_pkg/MoS2_learn/DRAFFLE/learn_vasp.py b/example/python_pkg/MoS2_learn/DRAFFLE/learn_vasp.py new file mode 100644 index 00000000..a43dab22 --- /dev/null +++ b/example/python_pkg/MoS2_learn/DRAFFLE/learn_vasp.py @@ -0,0 +1,255 @@ +from ase.calculators.vasp import Vasp +from ase.calculators.singlepoint import SinglePointCalculator +from raffle.generator import raffle_generator +from ase import build, Atoms +from ase.optimize import FIRE +from ase.io import write, read +import numpy as np +import os +from joblib import Parallel, delayed +from pathlib import Path + +script_dir = Path(__file__).resolve().parent + +import logging +logging.basicConfig(level=logging.DEBUG) + +# Function to relax a structure +def process_structure(i, atoms, calc_params, optimise_structure, iteration): + # Check if the structure has already been processed + + calc = Vasp(**calc_params, label=f"struct{i}", directory=f"iteration{iteration}/struct{i}/", txt=f"stdout{i}.o") + atoms.calc = calc + # positions_initial = atoms.get_positions() + + # Calculate and save the initial energy per atom + energy_unrlxd = atoms.get_potential_energy() / len(atoms) + print(f"Initial energy per atom: {energy_unrlxd}") + + # Optimise the structure if requested + if optimise_structure: + optimizer = FIRE(atoms, trajectory = f"traje{i}.traj", logfile=f"optimisation{i}.log") + try: + optimizer.run(fmax=0.02, steps=200) + except Exception as e: + print(f"Optimisation failed: {e}") + return None, None, None + + # Save the optimised structure and its energy per atom + energy_rlxd = atoms.get_potential_energy() / len(atoms) + + # Get the distance matrix + distances = atoms.get_all_distances(mic=True) + + # Set self-distances (diagonal entries) to infinity to ignore them + np.fill_diagonal(distances, np.inf) + + # Check if the minimum non-self distance is below 1.5 + if distances.min() < 1.0: + print(f"Distance too small: {atoms.get_all_distances(mic=True).min()}") + return None, None, None + + if abs(energy_rlxd - energy_unrlxd) > 10.0: + print(f"Energy difference too large: {energy_rlxd} vs {energy_unrlxd}") + return None, None, None + + return atoms, energy_unrlxd, energy_rlxd + + +if __name__ == "__main__": + + # set up the calculator + calc_params = { + "command": "$HOME/DVASP/vasp.6.4.3/bin/vasp_std", + # "label": "iteration", + # "txt": "stdout.o", + "lwave": False, + "lcharg": False, + "istart": 0, + "icharg": 2, + "xc": 'pbe', + "setups": {'C': ''}, + "kpts": (3, 3, 2), + "ivdw": 11, + } + calc = Vasp(**calc_params, label="tmp", directory="tmp", txt="stdout.o") + + # set up the hosts + hosts = [] + a = 3.19 + hosts.append(Atoms('Mo', positions=[(0, 0, 0)], cell=[ + [a * 0.5, a * -np.sqrt(3.0)/2.0, 0.0], + [a * 0.5, a * np.sqrt(3.0)/2.0, 0.0], + [0.0, 0.0, 13.1] + ], pbc=True, calculator=calc)) + + # set the parameters for the generator + optimise_structure = True + + # loop over random seeds + for seed in range(1): + print(f"Seed: {seed}") + energies_rlxd_filename = f"energies_rlxd_seed{seed}.txt" + energies_unrlxd_filename = f"energies_unrlxd_seed{seed}.txt" + generator = raffle_generator() + # generator.distributions.read_gdfs("gdfs_seed0.txt") + generator.distributions.set_element_energies( + { + 'Mo': -23.00869551/2, + 'S': -525.85160941/128 + } + ) + # set energy scale + generator.distributions.set_kBT(0.4) + # set the distribution function widths (2-body, 3-body, 4-body) + generator.distributions.set_width([0.025, np.pi/200.0, np.pi/200.0]) + + # set the initial database + Mo_bulk = read(script_dir/ ".." / "Mo.poscar") + Mo_bulk.calc = calc + S_bulk = read(script_dir/ ".." / "S.xyz") + initial_database = [Mo_bulk, S_bulk] + + generator.distributions.create(initial_database) + + # set the host + generator.set_host(hosts[0]) + + # check if the energies file exists, if not create it + if os.path.exists(energies_rlxd_filename): + with open(energies_rlxd_filename, "w") as energy_file: + pass + else: + open(energies_rlxd_filename, "w").close() + + if os.path.exists(energies_unrlxd_filename): + with open(energies_unrlxd_filename, "w") as energy_file: + pass + else: + open(energies_unrlxd_filename, "w").close() + + # delete .traj files if they exist + if os.path.exists(f"unrlxd_structures_seed{seed}.xyz"): + os.remove(f"unrlxd_structures_seed{seed}.xyz") + if os.path.exists(f"rlxd_structures_seed{seed}.xyz"): + os.remove(f"rlxd_structures_seed{seed}.xyz") + + # initialise the number of structures generated + num_structures_tot = 0 + unrlxd_structures = [] + rlxd_structures = [] + generator.init_seed(put=seed) + # start the iterations + for iter in range(40): + # generate the structures + generated_structures = generator.generate( + num_structures = 5, + stoichiometry = { 'Mo': 1 , 'S': 4 }, + method_ratio = {"void": 0.1, "rand": 0.01, "walk": 0.25, "grow": 0.25, "min": 1.0}, + verbose = 0, + calc = calc, + ) + + # print the number of structures generated + print("Total number of structures generated: ", generator.num_structures) + + # check if directory iteration[iter] exists, if not create it + iterdir = f"iteration{iter}/" + if not os.path.exists(iterdir): + os.makedirs(iterdir) + generator.print_settings(iterdir+"generator_settings.txt") + + # set up list of energies + for i in reversed(range(len(generated_structures))): + if generated_structures[i] is None: + print(f"Structure {i} is None, skipping") + del generated_structures[i] + continue + write(iterdir+f"POSCAR_unrlxd_{i}", generated_structures[i]) + print(f"Structure {i} energy per atom: {generated_structures[i].get_potential_energy() / len(generated_structures[i])}") + + + # Start parallel execution + print("Starting parallel execution") + results = Parallel(n_jobs=5)( + delayed(process_structure)(i, generated_structures[i].copy(), calc_params, optimise_structure, iter) + for i in range(len(generated_structures)) + ) + + # Wait for all futures to complete + energies_unrlxd = [] + energies_rlxd = [] + for j, result in enumerate(results): + rlxd_generated_structure, energy_unrlxd, energy_rlxd = result + if rlxd_generated_structure is None: + print("Structure failed the checks") + continue + else: + unrlxd_structures.append(generated_structures[j].copy()) + unrlxd_structures[-1].calc = SinglePointCalculator( + generated_structures[j], + energy=generated_structures[j].get_potential_energy(), + forces=generated_structures[j].get_forces() + ) + rlxd_structures.append(rlxd_generated_structure.copy()) + rlxd_structures[-1].calc = SinglePointCalculator( + rlxd_generated_structure, + energy=rlxd_generated_structure.get_potential_energy(), + forces=rlxd_generated_structure.get_forces() + ) + energies_unrlxd.append(energy_unrlxd) + energies_rlxd.append(energy_rlxd) + print("All futures completed") + num_structures_new = len(energies_unrlxd) + + + # write the structures to files + for i in range(num_structures_new): + write(iterdir+f"POSCAR_{i}", rlxd_structures[num_structures_tot + i]) + print(f"Structure {i} energy per atom: {energies_rlxd[i]}") + # append energy per atom to the 'energies_unrlxd_filename' file + with open(energies_unrlxd_filename, "a") as energy_file: + energy_file.write(f"{i+num_structures_tot} {energies_unrlxd[i]}\n") + # append energy per atom to the 'energies_rlxd_filename' file + with open(energies_rlxd_filename, "a") as energy_file: + energy_file.write(f"{i+num_structures_tot} {energies_rlxd[i]}\n") + + # update the distribution functions + print("Updating distributions") + generator.distributions.update(rlxd_structures[num_structures_tot:], from_host=False, deallocate_systems=False) + + # print the new distribution functions to a file + print("Printing distributions") + generator.distributions.write_dfs(iterdir+"distributions.txt") + generator.distributions.write_2body(iterdir+"df2.txt") + generator.distributions.write_3body(iterdir+"df3.txt") + generator.distributions.write_4body(iterdir+"df4.txt") + generator.distributions.deallocate_systems() + + write(f"unrlxd_structures_seed{seed}.xyz", unrlxd_structures[num_structures_tot:], append=True) + write(f"rlxd_structures_seed{seed}.xyz", rlxd_structures[num_structures_tot:], append=True) + + # update the number of structures generated + num_structures_tot += num_structures_new + + + # Write the final distribution functions to a file + generator.distributions.write_gdfs(f"gdfs_seed{seed}.txt") + + # Read energies from the file + with open(energies_rlxd_filename, "r") as energy_file: + energies = energy_file.readlines() + + # Parse and sort the energies + energies = [line.strip().split() for line in energies] + energies = sorted(energies, key=lambda x: float(x[1])) + + # Write the sorted energies back to the file + with open(f"sorted_{energies_rlxd_filename}", "w") as energy_file: + for entry in energies: + energy_file.write(f"{int(entry[0])} {float(entry[1])}\n") + + # Write the structures to files + print("All generated and relaxed structures written") + + print("Learning complete") \ No newline at end of file diff --git a/example/python_pkg/MoS2_learn/DRAFFLE/pca.ipynb b/example/python_pkg/MoS2_learn/DRAFFLE/pca.ipynb index 353d99f7..90a45ea7 100644 --- a/example/python_pkg/MoS2_learn/DRAFFLE/pca.ipynb +++ b/example/python_pkg/MoS2_learn/DRAFFLE/pca.ipynb @@ -42,7 +42,8 @@ "source": [ "## Set the plotting parameters\n", "seed = 0\n", - "identifier = \"_CHGNet\"\n", + "identifier = \"\"\n", + "output_directory_prefix = \"DOutput\"\n", "# min_energy = -" ] }, @@ -56,7 +57,7 @@ "from agox.models.descriptors.fingerprint import Fingerprint\n", "# from agox.models.descriptors import Voronoi\n", "\n", - "template = read(\"DOutput\"+identifier+\"/unrlxd_structures_seed0.traj\")\n", + "template = read(output_directory_prefix+identifier+\"/unrlxd_structures_seed0.traj\")\n", "# diamond = bulk(\"C\", \"diamond\", a=3.567) # Lattice constant for diamond cubic carbon\n", "confinement_cell = template.cell.copy()\n", "confinement_corner = np.array([0, 0, 0])\n", @@ -80,9 +81,13 @@ "outputs": [], "source": [ "## Set the calculators\n", + "from dftd4.ase import DFTD4\n", "from chgnet.model import CHGNetCalculator\n", - "from ase.calculators.singlepoint import SinglePointCalculator\n", - "calc = CHGNetCalculator()" + "calc = CHGNetCalculator()\n", + "# from ase.calculators.mixing import SumCalculator\n", + "# calc = SumCalculator( [ DFTD4(method='PBE'), CHGNetCalculator() ] )\n", + "# from mace.calculators import mace_mp\n", + "# calc = mace_mp(model=\"medium\", dispersion=True)" ] }, { @@ -92,9 +97,7 @@ "outputs": [], "source": [ "## Load the unrelaxed structures\n", - "unrlxd_structures = read(\"DOutput\"+identifier+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", - "for structure in unrlxd_structures:\n", - " structure.calc = calc" + "unrlxd_structures = read(output_directory_prefix+identifier+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")" ] }, { @@ -104,9 +107,7 @@ "outputs": [], "source": [ "## Load the relaxed structures\n", - "rlxd_structures = read(\"DOutput\"+identifier+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", - "for structure in rlxd_structures:\n", - " structure.calc = calc" + "rlxd_structures = read(output_directory_prefix+identifier+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")" ] }, { @@ -127,33 +128,6 @@ "print(\"H/T-phase min energy: \", min_energy)" ] }, - { - "cell_type": "code", - "execution_count": null, - "metadata": {}, - "outputs": [], - "source": [ - "## Read energies from energies_unrlxd_seed0.txt and add to the respective structures using a SinglePointCalculator\n", - "## The file has the form \"index energy\"\n", - "## This is done because there seem to be issues with storing the energy in the ASE trajectory file for some setups\n", - "filename = \"DOutput\"+identifier+\"/energies_unrlxd_seed\"+str(seed)+\".txt\"\n", - "with open(filename) as f:\n", - " for line in f:\n", - " index, energy = line.split()\n", - " index = int(index)\n", - " energy = float(energy)\n", - " unrlxd_structures[index].calc = SinglePointCalculator(unrlxd_structures[index], energy=energy * len(unrlxd_structures[index]))\n", - "\n", - "\n", - "filename = \"DOutput\"+identifier+\"/energies_rlxd_seed\"+str(seed)+\".txt\"\n", - "with open(filename) as f:\n", - " for line in f:\n", - " index, energy = line.split()\n", - " index = int(index)\n", - " energy = float(energy)\n", - " rlxd_structures[index].calc = SinglePointCalculator(rlxd_structures[index], energy=energy * len(rlxd_structures[index]))" - ] - }, { "cell_type": "code", "execution_count": null, @@ -200,6 +174,22 @@ " print(\"Minimum energy per atom is not zero. Check the energy calculation.\")" ] }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# print the min, max, mean, and std of the relaxed energies\n", + "print(\"Relaxed energies per atom: min = {:.2f}, max = {:.2f}, mean = {:.2f}, std = {:.2f}\".format(\n", + " np.min(rlxd_delta_en_per_atom), np.max(rlxd_delta_en_per_atom), \n", + " np.mean(rlxd_delta_en_per_atom), np.std(rlxd_delta_en_per_atom)))\n", + "# plot in latex table format\n", + "print(\"MoS$_2$ search & {:.2f} & {:.2f} & {:.2f} & {:.2f} \\\\\\\\\".format(\n", + " np.min(rlxd_delta_en_per_atom), np.max(rlxd_delta_en_per_atom), \n", + " np.mean(rlxd_delta_en_per_atom), np.std(rlxd_delta_en_per_atom)))" + ] + }, { "cell_type": "code", "execution_count": null, @@ -229,10 +219,10 @@ "## Save pca model\n", "import pickle\n", "if False:\n", - " # pca.fit(np.squeeze([arr for arr in descriptor.get_features(unrlxd_structures + [H_phase, T_phase])]))\n", - " # with open(\"pca_model\"+identifier+\"_all_unrlxd_\"+str(seed)+\".pkl\", \"wb\") as f:\n", - " pca.fit(np.squeeze([arr for arr in descriptor.get_features(unrlxd_structures + [H_phase] + [T_phase])]))\n", - " with open(\"pca_model\"+identifier+\"_all_unrlxd_\"+str(seed)+\".pkl\", \"wb\") as f:\n", + " pca.fit(np.squeeze([arr for arr in descriptor.get_features(rlxd_structures + [H_phase, T_phase])]))\n", + " with open(\"pca_model\"+identifier+\"_all_rlxd_\"+str(seed)+\".pkl\", \"wb\") as f:\n", + "# pca.fit(np.squeeze([arr for arr in descriptor.get_features(rlxd_structures + [H_phase] + [T_phase])]))\n", + "# with open(\"pca_model\"+identifier+\"_all_rlxd_\"+str(seed)+\".pkl\", \"wb\") as f:\n", " pickle.dump(pca, f)\n", "\n", "## Load pca model\n", @@ -276,7 +266,7 @@ "plt.subplots_adjust(wspace=0.05, hspace=0)\n", "\n", "## Get the maximum energy for the colourbar\n", - "max_en = min(3.5, max(np.max(unrlxd_delta_en_per_atom), np.max(rlxd_delta_en_per_atom)))\n", + "max_en = min(3, max(np.max(unrlxd_delta_en_per_atom), np.max(rlxd_delta_en_per_atom)))\n", "\n", "## Plot the PCA\n", "axes[0].scatter(unrlxd_X_reduced[:, 0], unrlxd_X_reduced[:, 1], c=unrlxd_delta_en_per_atom, cmap=\"viridis\", vmin = 0, vmax = max_en)\n", @@ -297,8 +287,8 @@ "axes[0].set_title('Unrelaxed', fontsize=20)\n", "axes[1].set_title('Relaxed', fontsize=20)\n", "if rlxd_string == \"rlxd\":\n", - " xlims = [-15, 6]\n", - " ylims = [-3, 11]\n", + " xlims = [-25, 15]\n", + " ylims = [-6, 20]\n", "else:\n", " xlims = [-10, 39]\n", " ylims = [-3, 30]\n", @@ -340,6 +330,110 @@ "## Save the figure\n", "plt.savefig('MoS2_RAFFLE'+identifier+'_pca_'+rlxd_string+'_fit_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')" ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from raffle.generator import raffle_generator\n", + "\n", + "generator = raffle_generator()\n", + "generator.distributions.read_gdfs( output_directory_prefix+identifier+\"/gdfs_seed\"+str(seed)+\".txt\" )\n", + "descriptor = generator.get_descriptor()\n", + "\n", + "# Create a figure with 3 subplots side by side\n", + "fig, axes = plt.subplots(1, 3, figsize=(18, 5))\n", + "\n", + "# Plot for each n-body descriptor (2-body, 3-body, 4-body)\n", + "colours = [ 'black', 'red', 'blue' ]\n", + "labels_2body = [ 'Mo-Mo', 'Mo-S', 'S-S' ]\n", + "labels_3body = [ 'Mo', 'S' ]\n", + "for j in range(3):\n", + " # Calculate x-axis values\n", + " x = np.arange(generator.distributions.cutoff_min[j],\n", + " generator.distributions.cutoff_max[j] + generator.distributions.width[j],\n", + " generator.distributions.width[j])\n", + "\n", + " if j == 0:\n", + " labels = labels_2body\n", + " else:\n", + " labels = labels_3body\n", + " # Plot on the respective subplot\n", + " for idx in range(len(descriptor[j])):\n", + " axes[j].plot(x, descriptor[j][idx,:],\n", + " color=colours[idx],\n", + " label=labels[idx],\n", + " )\n", + "\n", + " # Set labels and title for each subplot\n", + " # axes[j].set_ylabel('Descriptor value')\n", + " # axes[j].set_title(f'{j+2}-body descriptor')\n", + "\n", + "# set the legend font size\n", + "for ax in axes:\n", + " for label in (ax.get_xticklabels() + ax.get_yticklabels()):\n", + " label.set_fontsize(16)\n", + " ax.legend(fontsize=16, loc='upper right', framealpha=0.5, edgecolor='black', facecolor='white', handletextpad=0.1)\n", + "\n", + "axes[0].set_ylabel('Distribution function (arb. units)', fontsize=20)\n", + "axes[0].set_xlabel('Bond length (Å)', fontsize=20)\n", + "axes[1].set_xlabel('3-body angle (radians)', fontsize=20)\n", + "axes[2].set_xlabel('4-body angle (radians)', fontsize=20)\n", + "axes[0].set_xlim(0, 6)\n", + "axes[1].set_xlim(0, np.pi)\n", + "axes[2].set_xlim(0, np.pi)\n", + "\n", + "axes[0].set_ylim(0, None)\n", + "axes[1].set_ylim(0, 1.0)\n", + "axes[2].set_ylim(0, 1.0)\n", + "\n", + "# reduce number of ticks to five at most\n", + "axes[0].xaxis.set_major_locator(plt.MaxNLocator(3))\n", + "axes[0].yaxis.set_major_locator(plt.MaxNLocator(3))\n", + "\n", + "# set x ticks to 0, 1, 2, 3\n", + "axes[1].set_xticks([0, 1, 2, 3])\n", + "axes[2].set_xticks([0, 1, 2, 3])\n", + "# axes[1].set_yticks([0, 0.1, 0.2])\n", + "# axes[2].set_yticks([0, 0.05, 0.1])\n", + "\n", + "# have the ticks point intwards and on both sides\n", + "for ax in axes:\n", + " ax.tick_params(axis='both', which='major', direction='in', length=10, width=1)\n", + " ax.tick_params(axis='both', which='minor', direction='in', length=5, width=1)\n", + " ax.tick_params(axis='x', which='both', bottom=True, top=True)\n", + " ax.tick_params(axis='y', which='both', left=True, right=True)\n", + "\n", + "axes[1].yaxis.set_major_locator(MultipleLocator(0.5))\n", + "axes[2].yaxis.set_major_locator(MultipleLocator(0.5))\n", + "# add minor ticks to all axes\n", + "for ax in axes:\n", + " ax.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + " ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + " \n", + "\n", + "\n", + "# axes[0].set_xlabel('Distance (Å)')\n", + "# axes[1].set_xlabel('3-body angle (radians)')\n", + "# axes[2].set_xlabel('Improper dihedral angle (radians)')\n", + "# plt.tight_layout()\n", + "# plt.show()\n", + "\n", + "# get figures closer together\n", + "plt.subplots_adjust(wspace=0.1, hspace=0)\n", + "# remove labels for y axis for the second and third plots\n", + "\n", + "plt.savefig('MoS2_RAFFLE'+identifier+'_gen_descriptor_rlxd_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] } ], "metadata": { @@ -358,7 +452,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.12.8" + "version": "3.12.2" } }, "nbformat": 4, diff --git a/example/python_pkg/MoS2_learn/DRSS/pca.ipynb b/example/python_pkg/MoS2_learn/DRSS/pca.ipynb index b3bb0c17..7c54bfb6 100644 --- a/example/python_pkg/MoS2_learn/DRSS/pca.ipynb +++ b/example/python_pkg/MoS2_learn/DRSS/pca.ipynb @@ -43,6 +43,7 @@ "## Set the plotting parameters\n", "seed = 0\n", "identifier = \"\"\n", + "output_directory_prefix = \"DOutput\"\n", "# min_energy = -" ] }, @@ -56,7 +57,7 @@ "from agox.models.descriptors.fingerprint import Fingerprint\n", "# from agox.models.descriptors import Voronoi\n", "\n", - "template = read(\"DOutput\"+identifier+\"/unrlxd_structures_seed0.traj\")\n", + "template = read(output_directory_prefix+identifier+\"/unrlxd_structures_seed0.traj\")\n", "# diamond = bulk(\"C\", \"diamond\", a=3.567) # Lattice constant for diamond cubic carbon\n", "confinement_cell = template.cell.copy()\n", "confinement_corner = np.array([0, 0, 0])\n", @@ -92,7 +93,7 @@ "outputs": [], "source": [ "## Load the unrelaxed structures\n", - "unrlxd_structures = read(\"DOutput\"+identifier+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", + "unrlxd_structures = read(output_directory_prefix+identifier+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", "for structure in unrlxd_structures:\n", " structure.calc = calc" ] @@ -104,7 +105,7 @@ "outputs": [], "source": [ "## Load the relaxed structures\n", - "rlxd_structures = read(\"DOutput\"+identifier+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", + "rlxd_structures = read(output_directory_prefix+identifier+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", "for structure in rlxd_structures:\n", " structure.calc = calc" ] @@ -296,8 +297,8 @@ "axes[0].set_title('Unrelaxed', fontsize=20)\n", "axes[1].set_title('Relaxed', fontsize=20)\n", "if rlxd_string == \"rlxd\":\n", - " xlims = [-15, 6]\n", - " ylims = [-3, 11]\n", + " xlims = [-25, 15]\n", + " ylims = [-6, 20]\n", "else:\n", " xlims = [-10, 39]\n", " ylims = [-3, 30]\n", @@ -305,7 +306,7 @@ "for ax in axes:\n", " # ax.set_xticks(np.arange(xlims[0], xlims[1]+1, 5), minor=True)\n", " ax.tick_params(axis='both', direction='in', length=6, labelsize=20)\n", - " ax.yaxis.set_major_locator(MultipleLocator(3))\n", + " ax.yaxis.set_major_locator(MultipleLocator(5))\n", " ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", " ax.xaxis.set_minor_locator(AutoMinorLocator(2))\n", " ax.tick_params(axis='both', which='minor', length=3, direction='in')\n", @@ -345,12 +346,35 @@ "execution_count": null, "metadata": {}, "outputs": [], - "source": [] + "source": [ + "# get the relaxed structure nearest to the t-phase structure pca\n", + "# get the closest structure to the expected T-phase and tetrahedral structure\n", + "def get_closest_structure(X_reduced, expected_reduced, energy_per_atom):\n", + " distances = np.linalg.norm(X_reduced - expected_reduced, axis=1)\n", + " closest_indices = np.where(distances == np.min(distances))\n", + " closest_index = closest_indices[0][np.argmin(energy_per_atom[closest_indices])]\n", + " return closest_index\n", + "\n", + "# Get the closest relaxed structure to the T-phase structure\n", + "closest_T_phase_index = get_closest_structure(rlxd_X_reduced, T_phase_X_reduced[0], rlxd_delta_en_per_atom)\n", + "print(\"Closest relaxed structure to T-phase:\", closest_T_phase_index)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from ase.visualize import view\n", + "# Visualize the closest relaxed structure to the T-phase structure\n", + "view([rlxd_structures[closest_T_phase_index], T_phase])" + ] } ], "metadata": { "kernelspec": { - "display_name": "raffle_env", + "display_name": "Python 3", "language": "python", "name": "python3" }, @@ -364,7 +388,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.12.8" + "version": "3.12.2" } }, "nbformat": 4, diff --git a/example/python_pkg/MoS2_learn/S.xyz b/example/python_pkg/MoS2_learn/S.xyz new file mode 100644 index 00000000..1873be22 --- /dev/null +++ b/example/python_pkg/MoS2_learn/S.xyz @@ -0,0 +1,130 @@ +128 +Lattice="10.48918528 0.0 0.0 0.0 12.90922527 0.0 0.0 0.0 24.49084448" Properties=species:S:1:pos:R:3:forces:R:3 energy=-525.85160941 stress="-0.00838739839012885 -0.0 -0.0 -0.0 -0.008146443669539283 -0.0 -0.0 -0.0 -0.008340737435881077" free_energy=-525.85160941 pbc="T T T" +S 8.97737103 12.30331800 23.27556445 0.00502556 -0.00239711 -0.00075794 +S 1.51181425 0.60590727 1.21528003 -0.00502556 0.00239711 0.00075794 +S 9.37870321 10.28782622 23.27556445 -0.00502556 0.00239711 -0.00075794 +S 1.11048207 2.62139905 1.21528003 0.00502556 -0.00239711 0.00075794 +S 9.37870321 12.30331800 19.58341339 -0.00502556 -0.00239711 0.00075794 +S 1.11048207 0.60590727 4.90743109 0.00502556 0.00239711 -0.00075794 +S 8.97737103 10.28782622 19.58341339 0.00502556 0.00239711 0.00075794 +S 1.51181425 2.62139905 4.90743109 -0.00502556 -0.00239711 -0.00075794 +S 8.97737103 5.84870537 11.03014221 0.00502556 -0.00239711 -0.00075794 +S 1.51181425 7.06051990 13.46070227 -0.00502556 0.00239711 0.00075794 +S 9.37870321 3.83321359 11.03014221 -0.00502556 0.00239711 -0.00075794 +S 1.11048207 9.07601168 13.46070227 0.00502556 -0.00239711 0.00075794 +S 9.37870321 5.84870537 7.33799115 -0.00502556 -0.00239711 0.00075794 +S 1.11048207 7.06051990 17.15285333 0.00502556 0.00239711 -0.00075794 +S 8.97737103 3.83321359 7.33799115 0.00502556 0.00239711 0.00075794 +S 1.51181425 9.07601168 17.15285333 -0.00502556 -0.00239711 -0.00075794 +S 3.73277839 12.30331800 11.03014221 0.00502556 -0.00239711 -0.00075794 +S 6.75640689 0.60590727 13.46070227 -0.00502556 0.00239711 0.00075794 +S 4.13411057 10.28782622 11.03014221 -0.00502556 0.00239711 -0.00075794 +S 6.35507471 2.62139905 13.46070227 0.00502556 -0.00239711 0.00075794 +S 4.13411057 12.30331800 7.33799115 -0.00502556 -0.00239711 0.00075794 +S 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+S 10.04230099 6.67787033 18.44820520 0.00505764 -0.00045426 0.00140222 +S 7.42000467 3.45056401 6.04263953 0.00505764 -0.00045426 -0.00140222 +S 3.06918061 9.45866126 18.44820520 -0.00505764 0.00045426 0.00140222 +S 2.17541203 12.68596758 12.32549408 0.00505764 0.00045426 0.00140222 +S 8.31377325 0.22325769 12.16535040 -0.00505764 -0.00045426 -0.00140222 +S 5.69147693 9.90517665 12.32549408 -0.00505764 -0.00045426 0.00140222 +S 4.79770835 3.00404862 12.16535040 0.00505764 0.00045426 -0.00140222 +S 5.69147693 12.68596758 6.04263953 -0.00505764 0.00045426 -0.00140222 +S 4.79770835 0.22325769 18.44820520 0.00505764 -0.00045426 0.00140222 +S 2.17541203 9.90517665 6.04263953 0.00505764 -0.00045426 -0.00140222 +S 8.31377325 3.00404862 18.44820520 -0.00505764 0.00045426 0.00140222 +S 2.17541203 6.23135494 0.08007184 0.00505764 0.00045426 0.00140222 +S 8.31377325 6.67787033 24.41077264 -0.00505764 -0.00045426 -0.00140222 +S 5.69147693 3.45056401 0.08007184 -0.00505764 -0.00045426 0.00140222 +S 4.79770835 9.45866126 24.41077264 0.00505764 0.00045426 -0.00140222 +S 5.69147693 6.23135494 18.28806152 -0.00505764 0.00045426 -0.00140222 +S 4.79770835 6.67787033 6.20278296 0.00505764 -0.00045426 0.00140222 +S 2.17541203 3.45056401 18.28806152 0.00505764 -0.00045426 -0.00140222 +S 8.31377325 9.45866126 6.20278296 -0.00505764 0.00045426 0.00140222 +S 8.24317610 11.72864719 3.18809960 -0.00159125 0.00284086 0.00109033 +S 2.24600918 1.18057808 21.30274464 0.00159125 -0.00284086 -0.00109033 +S 10.11289814 10.86249704 3.18809960 0.00159125 -0.00284086 0.00109033 +S 0.37628714 2.04672823 21.30274464 -0.00159125 0.00284086 -0.00109033 +S 10.11289814 11.72864719 15.18003352 0.00159125 0.00284086 -0.00109033 +S 0.37628714 1.18057808 9.31081096 -0.00159125 -0.00284086 0.00109033 +S 8.24317610 10.86249704 15.18003352 -0.00159125 -0.00284086 -0.00109033 +S 2.24600918 2.04672823 9.31081096 0.00159125 0.00284086 0.00109033 +S 8.24317610 5.27403455 15.43352208 -0.00159125 0.00284086 0.00109033 +S 2.24600918 7.63519072 9.05732240 0.00159125 -0.00284086 -0.00109033 +S 10.11289814 4.40788440 15.43352208 0.00159125 -0.00284086 0.00109033 +S 0.37628714 8.50134087 9.05732240 -0.00159125 0.00284086 -0.00109033 +S 10.11289814 5.27403455 2.93461152 0.00159125 0.00284086 -0.00109033 +S 0.37628714 7.63519072 21.55623320 -0.00159125 -0.00284086 0.00109033 +S 8.24317610 4.40788440 2.93461152 -0.00159125 -0.00284086 -0.00109033 +S 2.24600918 8.50134087 21.55623320 0.00159125 0.00284086 0.00109033 +S 2.99858346 11.72864719 15.43352208 -0.00159125 0.00284086 0.00109033 +S 7.49060182 1.18057808 9.05732240 0.00159125 -0.00284086 -0.00109033 +S 4.86830550 10.86249704 15.43352208 0.00159125 -0.00284086 0.00109033 +S 5.62087978 2.04672823 9.05732240 -0.00159125 0.00284086 -0.00109033 +S 4.86830550 11.72864719 2.93461152 0.00159125 0.00284086 -0.00109033 +S 5.62087978 1.18057808 21.55623320 -0.00159125 -0.00284086 0.00109033 +S 2.99858346 10.86249704 2.93461152 -0.00159125 -0.00284086 -0.00109033 +S 7.49060182 2.04672823 21.55623320 0.00159125 0.00284086 0.00109033 +S 2.99858346 5.27403455 3.18809960 -0.00159125 0.00284086 0.00109033 +S 7.49060182 7.63519072 21.30274464 0.00159125 -0.00284086 -0.00109033 +S 4.86830550 4.40788440 3.18809960 0.00159125 -0.00284086 0.00109033 +S 5.62087978 8.50134087 21.30274464 -0.00159125 0.00284086 -0.00109033 +S 4.86830550 5.27403455 15.18003352 0.00159125 0.00284086 -0.00109033 +S 5.62087978 7.63519072 9.31081096 -0.00159125 -0.00284086 0.00109033 +S 2.99858346 4.40788440 15.18003352 -0.00159125 -0.00284086 -0.00109033 +S 7.49060182 8.50134087 9.31081096 0.00159125 0.00284086 0.00109033 diff --git a/example/python_pkg/README.md b/example/python_pkg/README.md index c9b2b295..4adc65d7 100644 --- a/example/python_pkg/README.md +++ b/example/python_pkg/README.md @@ -28,7 +28,7 @@ python_pkg/ To run a RAFFLE example and analyse the results, the following order must be performed. 1. Move to the desired `SYSTEM_learn/DRAFFLE` directory and create a directory to work in: ```bash - cd SYSTEM_learn + cd SYSTEM_learn/DRAFFLE mkdir DOutput cd DOutput ``` @@ -41,7 +41,7 @@ To run a RAFFLE example and analyse the results, the following order must be per 3. Go to parent directory and open the notebook `pca.ipynb`, run all the cells. NOTE: for the `C_learn/DRSS/` example, the `pca.ipynb` notebook expects that the `C_learn/DRAFFLE/` example script and notebook have been fully run first. -This is because it attempts to use the PCA fit to the RAFFLE results to transform its data. +This is because it attempts to use the PCA of the RAFFLE results to transform its data. Doing so enables the two techniques to be properly compared. The `[un]rlxd_structures_seed0.traj` files are provided (as are the `energies_[un]rlxd+seed0.txt`) as the key outputs from the `learn.py` runs. @@ -53,4 +53,4 @@ Whilst other output files are generated during the RAFFLE runs, these are option - Python 3.11 or higher - raffle package installed (`pip install .`) - `ase` for handling atomic structure data -- `CHGNet`, `MACE-0`, `VASP`, or some other `ase`-compatible calculator +- `CHGNet`, `MACE`, `VASP`, or some other `ase`-compatible calculator diff --git a/example/python_pkg/ScS2-Li_learn/DRAFFLE/DOutput/energies_rlxd_seed0.txt b/example/python_pkg/ScS2-Li_learn/DRAFFLE/DOutput/energies_rlxd_seed0.txt index def02ef2..4f850e09 100644 --- a/example/python_pkg/ScS2-Li_learn/DRAFFLE/DOutput/energies_rlxd_seed0.txt +++ b/example/python_pkg/ScS2-Li_learn/DRAFFLE/DOutput/energies_rlxd_seed0.txt @@ -1,250 +1,250 @@ -0 -5.197293281555176 -1 -5.197293758392334 -2 -5.197293758392334 -3 -5.197293758392334 -4 -5.197293758392334 -5 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+246 -4.437060832977295 +247 -4.318384647369385 +248 -4.209048271179199 +249 -4.450056552886963 diff --git a/example/python_pkg/ScS2-Li_learn/DRAFFLE/DOutput/rlxd_structures_seed0.traj b/example/python_pkg/ScS2-Li_learn/DRAFFLE/DOutput/rlxd_structures_seed0.traj index 12f863c7..96217388 100644 Binary files a/example/python_pkg/ScS2-Li_learn/DRAFFLE/DOutput/rlxd_structures_seed0.traj and b/example/python_pkg/ScS2-Li_learn/DRAFFLE/DOutput/rlxd_structures_seed0.traj differ diff --git a/example/python_pkg/ScS2-Li_learn/DRAFFLE/DOutput/unrlxd_structures_seed0.traj b/example/python_pkg/ScS2-Li_learn/DRAFFLE/DOutput/unrlxd_structures_seed0.traj index b10a80a5..76e3812e 100644 Binary files a/example/python_pkg/ScS2-Li_learn/DRAFFLE/DOutput/unrlxd_structures_seed0.traj and b/example/python_pkg/ScS2-Li_learn/DRAFFLE/DOutput/unrlxd_structures_seed0.traj differ diff --git a/example/python_pkg/ScS2-Li_learn/DRAFFLE/learn.py b/example/python_pkg/ScS2-Li_learn/DRAFFLE/learn.py index 90dca467..020df0c3 100644 --- a/example/python_pkg/ScS2-Li_learn/DRAFFLE/learn.py +++ b/example/python_pkg/ScS2-Li_learn/DRAFFLE/learn.py @@ -7,6 +7,9 @@ import numpy as np import os from joblib import Parallel, delayed +from pathlib import Path + +script_dir = Path(__file__).resolve().parent # Function to relax a structure def process_structure(i, atoms, num_structures_old, calc_params, optimise_structure, iteration, calc): @@ -59,7 +62,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct calc = CHGNetCalculator() # read the host - host = read("../ScS2.vasp") + host = read(script_dir/ ".." / "ScS2.vasp") host.calc = calc host_reference_energy = host.get_potential_energy() / len(host) @@ -126,6 +129,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct rlxd_structures = [] num_structures_old = 0 optimise_structure = True + generator.init_seed(seed) # loop over host cells for host in hosts: print("setting host") @@ -135,14 +139,12 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct # loop over intercalation concentration for num_atoms in range(1, 3): iter += 1 - print(f"Seed: {seed}") # generate the structures generator.generate( num_structures = 5, stoichiometry = { 'Li': num_atoms }, - seed = seed*1000+iter, - method_ratio = {"void": 1.0, "rand": 0.5, "walk": 1.0, "grow": 0.0, "min": 1.0}, + method_ratio = {"void": 0.1, "rand": 0.01, "walk": 0.25, "grow": 0.25, "min": 1.0}, verbose = 0, ) @@ -192,16 +194,6 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct ) print("All futures completed") - - # Wait for all futures to complete - for j, result in enumerate(results): - generated_structures[j+num_structures_old], energy_unrlxd[j], energy_rlxd[j] = result - if generated_structures[j+num_structures_old] is None: - print("Structure failed the checks") - continue - rlxd_structures.append(generated_structures[j+num_structures_old].copy()) - print("All futures completed") - # Remove structures that failed the checks for j, atoms in reversed(list(enumerate(generated_structures))): if atoms is None: diff --git a/example/python_pkg/ScS2-Li_learn/DRAFFLE/pca.ipynb b/example/python_pkg/ScS2-Li_learn/DRAFFLE/pca.ipynb index c79d3f5f..74f68fe5 100644 --- a/example/python_pkg/ScS2-Li_learn/DRAFFLE/pca.ipynb +++ b/example/python_pkg/ScS2-Li_learn/DRAFFLE/pca.ipynb @@ -11,6 +11,7 @@ "\n", "# matplotlib.use(\"Agg\")\n", "\n", + "from ase import Atoms\n", "from ase.io import read\n", "from agox.databases import Database\n", "from agox.environments import Environment\n", @@ -44,7 +45,8 @@ "seed = 0\n", "identifier = \"\"\n", "use_AGOX = True\n", - "insert_images = False" + "insert_images = False\n", + "output_directory_prefix = \"DOutput\"" ] }, { @@ -81,7 +83,7 @@ "outputs": [], "source": [ "## Load the unrelaxed structures\n", - "unrlxd_structures = read(\"DOutput\"+identifier+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", + "unrlxd_structures = read(output_directory_prefix+identifier+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", "for structure in unrlxd_structures:\n", " structure.calc = calc" ] @@ -93,7 +95,7 @@ "outputs": [], "source": [ "## Load the relaxed structures\n", - "rlxd_structures = read(\"DOutput\"+identifier+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", + "rlxd_structures = read(output_directory_prefix+identifier+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", "for structure in rlxd_structures:\n", " structure.calc = calc" ] @@ -104,25 +106,25 @@ "metadata": {}, "outputs": [], "source": [ - "## Read energies from energies_unrlxd_seed0.txt and add to the respective structures using a SinglePointCalculator\n", - "## The file has the form \"index energy\"\n", - "## This is done because there seem to be issues with storing the energy in the ASE trajectory file for some setups\n", - "filename = \"DOutput\"+identifier+\"/energies_unrlxd_seed\"+str(seed)+\".txt\"\n", - "with open(filename) as f:\n", - " for line in f:\n", - " index, energy = line.split()\n", - " index = int(index)\n", - " energy = float(energy)\n", - " unrlxd_structures[index].calc = SinglePointCalculator(unrlxd_structures[index], energy=energy * len(unrlxd_structures[index]))\n", - "\n", - "\n", - "filename = \"DOutput\"+identifier+\"/energies_rlxd_seed\"+str(seed)+\".txt\"\n", - "with open(filename) as f:\n", - " for line in f:\n", - " index, energy = line.split()\n", - " index = int(index)\n", - " energy = float(energy)\n", - " rlxd_structures[index].calc = SinglePointCalculator(rlxd_structures[index], energy=energy * len(rlxd_structures[index]))" + "# ## Read energies from energies_unrlxd_seed0.txt and add to the respective structures using a SinglePointCalculator\n", + "# ## The file has the form \"index energy\"\n", + "# ## This is done because there seem to be issues with storing the energy in the ASE trajectory file for some setups\n", + "# filename = output_directory_prefix+identifier+\"/energies_unrlxd_seed\"+str(seed)+\".txt\"\n", + "# with open(filename) as f:\n", + "# for line in f:\n", + "# index, energy = line.split()\n", + "# index = int(index)\n", + "# energy = float(energy)\n", + "# unrlxd_structures[index].calc = SinglePointCalculator(unrlxd_structures[index], energy=energy * len(unrlxd_structures[index]))\n", + "\n", + "\n", + "# filename = output_directory_prefix+identifier+\"/energies_rlxd_seed\"+str(seed)+\".txt\"\n", + "# with open(filename) as f:\n", + "# for line in f:\n", + "# index, energy = line.split()\n", + "# index = int(index)\n", + "# energy = float(energy)\n", + "# rlxd_structures[index].calc = SinglePointCalculator(rlxd_structures[index], energy=energy * len(rlxd_structures[index]))" ] }, { @@ -159,6 +161,22 @@ "print(\"Relaxed min energy: \", np.min(energies_per_atom))" ] }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# print the min, max, mean, and std of the relaxed energies\n", + "print(\"Relaxed energies per atom: min = {:.2f}, max = {:.2f}, mean = {:.2f}, std = {:.2f}\".format(\n", + " np.min(rlxd_delta_en_per_atom), np.max(rlxd_delta_en_per_atom), \n", + " np.mean(rlxd_delta_en_per_atom), np.std(rlxd_delta_en_per_atom)))\n", + "# plot in latex table format\n", + "print(\"ScS$_2$-Li search & {:.2f} & {:.2f} & {:.2f} & {:.2f} \\\\\\\\\".format(\n", + " np.min(rlxd_delta_en_per_atom), np.max(rlxd_delta_en_per_atom), \n", + " np.mean(rlxd_delta_en_per_atom), np.std(rlxd_delta_en_per_atom)))" + ] + }, { "cell_type": "code", "execution_count": null, @@ -263,6 +281,68 @@ " tetrahedral_img = plt.imread('Tetrahedral.eps')" ] }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "expected_tphase = Atoms(\n", + " \"ScS2Li\",\n", + " pbc = True,\n", + " cell = [[3.093619585, 1.14502429, -0.0887174308], [0.554849803, 3.21571493, -0.507245600], [-0.1941735148, 0.981603860, 6.12733888]],\n", + " positions = [\n", + " [2.01521614, 2.1974091, 5.29670423],\n", + " [0.18623991, 2.2495689, 3.58539281],\n", + " [1.4947223, 3.24112661, 0.46125935],\n", + " [2.10675778, 1.71877937, 2.23083699]\n", + " ]\n", + ")\n", + "expected_tetrahedral = Atoms(\n", + " \"ScS2Li\",\n", + " pbc = True,\n", + " cell = [[3.0936195850372314, 1.145024299621582, -0.08871743083000183], [0.5548498034477234, 3.215714931488037, -0.5072456002235413], [-0.19417351484298706, 0.9816038608551025, 6.127338886260986]],\n", + " positions = [\n", + " [1.98066292, 2.10347779, 5.4211208 ],\n", + " [0.15304166, 2.16063951, 3.82171697],\n", + " [1.46280203, 3.14069043, 0.52253251],\n", + " [3.30515206, 3.00857344, 1.68183783]\n", + " ]\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "expected_tphase_reduced = pca.transform(np.mean(local_descriptor.get_features(expected_tphase), axis=0).reshape(1, -1))\n", + "expected_tetrahedral_reduced = pca.transform(np.mean(local_descriptor.get_features(expected_tetrahedral), axis=0).reshape(1, -1))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# get the closest structure to the expected T-phase and tetrahedral structure\n", + "def get_closest_structure(X_reduced, expected_reduced, energy_per_atom):\n", + " distances = np.linalg.norm(X_reduced - expected_reduced, axis=1)\n", + " closest_indices = np.where(distances == np.min(distances))\n", + " closest_index = closest_indices[0][np.argmin(energy_per_atom[closest_indices])]\n", + " return closest_index\n", + "\n", + "closest_tphase_index = get_closest_structure(rlxd_X_reduced, expected_tphase_reduced, rlxd_delta_en_per_atom)\n", + "closest_tetrahedral_index = get_closest_structure(rlxd_X_reduced, expected_tetrahedral_reduced, rlxd_delta_en_per_atom)\n", + "\n", + "print(\"Closest T-phase index: \", closest_tphase_index)\n", + "print(\"Closest tetrahedral index: \", closest_tetrahedral_index)\n", + "print(\"energy of closest T-phase structure: \", rlxd_delta_en_per_atom[closest_tphase_index])\n", + "print(\"energy of closest tetrahedral structure: \", rlxd_delta_en_per_atom[closest_tetrahedral_index])" + ] + }, { "cell_type": "code", "execution_count": null, @@ -283,8 +363,8 @@ "\n", "## Add the minimum energy structures to the plot\n", "for ax in axes:\n", - " ax.scatter(rlxd_X_reduced[103, 0], rlxd_X_reduced[103, 1], s=200, edgecolor=[1.0, 0.5, 0.5, 0.8], facecolor='none', linewidth=2, label='Tetrahedral')\n", - " ax.scatter(rlxd_X_reduced[101, 0], rlxd_X_reduced[101, 1], s=200, edgecolor='red', facecolor='none', linewidth=2, label='T-phase')\n", + " ax.scatter(rlxd_X_reduced[closest_tetrahedral_index, 0], rlxd_X_reduced[closest_tetrahedral_index, 1], s=200, edgecolor=[1.0, 0.5, 0.5, 0.8], facecolor='none', linewidth=2, label='Tetrahedral')\n", + " ax.scatter(rlxd_X_reduced[closest_tphase_index, 0], rlxd_X_reduced[closest_tphase_index, 1], s=200, edgecolor='red', facecolor='none', linewidth=2, label='T-phase')\n", " if ax == axes[1]:\n", " handles, labels = ax.get_legend_handles_labels()\n", " ax.legend(handles[::-1], labels[::-1], facecolor='white', framealpha=1.0, edgecolor='black', fancybox=False, bbox_to_anchor=(1.04, 1.02), fontsize=20, handletextpad=0.2, borderpad=0.3, handlelength=1)\n", @@ -382,6 +462,100 @@ "plt.savefig('ScS2-Li_RAFFLE_pca_'+rlxd_string+'_fit_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')" ] }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from raffle.generator import raffle_generator\n", + "\n", + "generator = raffle_generator()\n", + "generator.distributions.read_gdfs( output_directory_prefix+identifier+\"/gdfs_seed\"+str(seed)+\".txt\" )\n", + "descriptor = generator.get_descriptor()\n", + "\n", + "# Create a figure with 3 subplots side by side\n", + "fig, axes = plt.subplots(1, 3, figsize=(18, 5))\n", + "\n", + "# Plot for each n-body descriptor (2-body, 3-body, 4-body)\n", + "colours = [ 'black', 'red', 'blue' ]\n", + "labels_2body = [ 'Sc-Sc', 'S-Sc', 'Li-Sc', 'S-S', 'Li-S', 'Li-Li' ]\n", + "labels_3body = [ 'Sc', 'S', 'Li' ]\n", + "\n", + "\n", + "for j in range(3):\n", + " # Calculate x-axis values\n", + " x = np.arange(generator.distributions.cutoff_min[j],\n", + " generator.distributions.cutoff_max[j] + generator.distributions.width[j],\n", + " generator.distributions.width[j])\n", + "\n", + " if j == 0:\n", + " labels = labels_2body\n", + " else:\n", + " labels = labels_3body\n", + " k = -1\n", + " # Plot on the respective subplot\n", + " for idx in range(len(descriptor[j])):\n", + " if 'Li' in labels[idx]:\n", + " k += 1\n", + " axes[j].plot(x, descriptor[j][idx,:],\n", + " color=colours[k],\n", + " label=labels[idx],\n", + " )\n", + "\n", + " # Set labels and title for each subplot\n", + " # axes[j].set_ylabel('Descriptor value')\n", + " # axes[j].set_title(f'{j+2}-body descriptor')\n", + "\n", + "# set the legend font size\n", + "for ax in axes:\n", + " for label in (ax.get_xticklabels() + ax.get_yticklabels()):\n", + " label.set_fontsize(16)\n", + " ax.legend(fontsize=16, loc='upper right', framealpha=0.5, edgecolor='black', facecolor='white', handletextpad=0.1)\n", + "\n", + "axes[0].set_ylabel('Distribution function (arb. units)', fontsize=20)\n", + "axes[0].set_xlabel('Bond length (Å)', fontsize=20)\n", + "axes[1].set_xlabel('3-body angle (radians)', fontsize=20)\n", + "axes[2].set_xlabel('4-body angle (radians)', fontsize=20)\n", + "axes[0].set_xlim(0, 6)\n", + "axes[1].set_xlim(0, np.pi)\n", + "axes[2].set_xlim(0, np.pi)\n", + "\n", + "axes[0].set_ylim(0, None)\n", + "axes[1].set_ylim(0, 1.0)\n", + "axes[2].set_ylim(0, 1.0)\n", + "\n", + "# reduce number of ticks to five at most\n", + "axes[0].xaxis.set_major_locator(plt.MaxNLocator(3))\n", + "axes[0].yaxis.set_major_locator(plt.MaxNLocator(3))\n", + "\n", + "# set x ticks to 0, 1, 2, 3\n", + "axes[1].set_xticks([0, 1, 2, 3])\n", + "axes[2].set_xticks([0, 1, 2, 3])\n", + "# axes[1].set_yticks([0, 0.1, 0.2])\n", + "# axes[2].set_yticks([0, 0.05, 0.1])\n", + "\n", + "# have the ticks point intwards and on both sides\n", + "for ax in axes:\n", + " ax.tick_params(axis='both', which='major', direction='in', length=10, width=1)\n", + " ax.tick_params(axis='both', which='minor', direction='in', length=5, width=1)\n", + " ax.tick_params(axis='x', which='both', bottom=True, top=True)\n", + " ax.tick_params(axis='y', which='both', left=True, right=True)\n", + "\n", + "axes[1].yaxis.set_major_locator(MultipleLocator(0.5))\n", + "axes[2].yaxis.set_major_locator(MultipleLocator(0.5))\n", + "# add minor ticks to all axes\n", + "for ax in axes:\n", + " ax.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + " ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + " \n", + "# get figures closer together\n", + "plt.subplots_adjust(wspace=0.1, hspace=0)\n", + "# remove labels for y axis for the second and third plots\n", + "\n", + "plt.savefig('ScS2-Li_RAFFLE'+identifier+'_gen_descriptor_rlxd_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')\n" + ] + }, { "cell_type": "code", "execution_count": null, @@ -406,7 +580,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.12.8" + "version": "3.12.2" } }, "nbformat": 4, diff --git a/example/python_pkg/ScS2-Li_learn/Li.xyz b/example/python_pkg/ScS2-Li_learn/Li.xyz new file mode 100644 index 00000000..654b57b8 --- /dev/null +++ b/example/python_pkg/ScS2-Li_learn/Li.xyz @@ -0,0 +1,4 @@ +2 +Lattice="3.35384128 0.0 0.0 0.0 3.35384128 0.0 0.0 0.0 3.35384128" Properties=species:S:1:pos:R:3:forces:R:3 energy=-7.55514851 stress="-0.0005756199522743655 0.0 -0.0 0.0 -0.0005756199522743655 -0.0 -0.0 -0.0 -0.0005756199522743655" free_energy=-7.55531811 pbc="T T T" +Li 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 +Li 1.67692064 1.67692064 1.67692064 0.00000000 0.00000000 0.00000000 diff --git a/example/python_pkg/Si-Ge_learn/DRAFFLE/DOutput/energies_rlxd_seed0.txt b/example/python_pkg/Si-Ge_learn/DRAFFLE/DOutput/energies_rlxd_seed0.txt deleted file mode 100644 index 60e21864..00000000 --- a/example/python_pkg/Si-Ge_learn/DRAFFLE/DOutput/energies_rlxd_seed0.txt +++ /dev/null @@ -1,200 +0,0 @@ -0 -4.914972305297852 -1 -4.91649169921875 -2 -4.861606216430664 -3 -4.855623626708985 -4 -4.855409240722656 -5 -4.878281784057617 -6 -4.887422943115235 -7 -4.901992416381836 -8 -4.903535079956055 -9 -4.882128524780273 -10 -4.88164176940918 -11 -4.8969158172607425 -12 -4.906864929199219 -13 -4.877632522583008 -14 -4.893371963500977 -15 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a/example/python_pkg/Si-Ge_learn/DRAFFLE/DOutput_CHGNet/energies_unrlxd_seed0.txt b/example/python_pkg/Si-Ge_learn/DRAFFLE/DOutput_CHGNet/energies_unrlxd_seed0.txt new file mode 100644 index 00000000..16c1568c --- /dev/null +++ b/example/python_pkg/Si-Ge_learn/DRAFFLE/DOutput_CHGNet/energies_unrlxd_seed0.txt @@ -0,0 +1,200 @@ +0 -4.5956220626831055 +1 -4.679971694946289 +2 -4.623441219329834 +3 -4.649346828460693 +4 -4.632045745849609 +5 -4.670790195465088 +6 -4.595610618591309 +7 -4.5616021156311035 +8 -4.609049320220947 +9 -4.634866237640381 +10 -4.602276802062988 +11 -4.619351387023926 +12 -4.633825302124023 +13 -4.648488521575928 +14 -4.618300914764404 +15 -4.609208583831787 +16 -4.654184341430664 +17 -4.578025817871094 +18 -4.576982021331787 +19 -4.559630870819092 +20 -4.624166488647461 +21 -4.5812087059021 +22 -4.668483734130859 +23 -4.624262809753418 +24 -4.62277889251709 +25 -4.611757755279541 +26 -4.645442008972168 +27 -4.616442680358887 +28 -4.591235160827637 +29 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-4.627979278564453 +199 -4.606513977050781 diff --git a/example/python_pkg/Si-Ge_learn/DRAFFLE/DOutput_CHGNet/rlxd_structures_seed0.traj b/example/python_pkg/Si-Ge_learn/DRAFFLE/DOutput_CHGNet/rlxd_structures_seed0.traj new file mode 100644 index 00000000..43295a78 Binary files /dev/null and b/example/python_pkg/Si-Ge_learn/DRAFFLE/DOutput_CHGNet/rlxd_structures_seed0.traj differ diff --git a/example/python_pkg/Si-Ge_learn/DRAFFLE/DOutput_CHGNet/unrlxd_structures_seed0.traj b/example/python_pkg/Si-Ge_learn/DRAFFLE/DOutput_CHGNet/unrlxd_structures_seed0.traj new file mode 100644 index 00000000..fb42fbd4 Binary files /dev/null and b/example/python_pkg/Si-Ge_learn/DRAFFLE/DOutput_CHGNet/unrlxd_structures_seed0.traj differ diff --git a/example/python_pkg/Si-Ge_learn/DRAFFLE/learn.py b/example/python_pkg/Si-Ge_learn/DRAFFLE/learn.py index ffa6d318..98687b9c 100644 --- a/example/python_pkg/Si-Ge_learn/DRAFFLE/learn.py +++ b/example/python_pkg/Si-Ge_learn/DRAFFLE/learn.py @@ -1,12 +1,16 @@ from mace.calculators import mace_mp +from chgnet.model import CHGNetCalculator from ase.calculators.singlepoint import SinglePointCalculator from raffle.generator import raffle_generator from ase import build from ase.optimize import FIRE -from ase.io import write +from ase.io import read, write import numpy as np import os from joblib import Parallel, delayed +from pathlib import Path + +script_dir = Path(__file__).resolve().parent import logging logging.basicConfig(level=logging.DEBUG) @@ -16,7 +20,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct # Check if the structure has already been processed if i < num_structures_old: return None, None, None - + # calc = Vasp(**calc_params, label=f"struct{i}", directory=f"iteration{iteration}/struct{i}/", txt=f"stdout{i}.o") inew = i - num_structures_old atoms.calc = calc @@ -33,7 +37,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct except Exception as e: print(f"Optimisation failed: {e}") return None, None, None - + # Save the optimised structure and its energy per atom energy_rlxd = atoms.get_potential_energy() / len(atoms) @@ -47,18 +51,24 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct if distances.min() < 1.0: print(f"Distance too small: {atoms.get_all_distances(mic=True).min()}") return None, None, None - + if abs(energy_rlxd - energy_unrlxd) > 10.0: print(f"Energy difference too large: {energy_rlxd} vs {energy_unrlxd}") return None, None, None - + return atoms, energy_unrlxd, energy_rlxd if __name__ == "__main__": + # check if mace file exists + if not os.path.exists(script_dir / ".." / ".." / "mace-mpa-0-medium.model"): + print("MACE-MPA-0 model file not found. Please download the model from the MACE website.") + print("https://github.com/ACEsuit/mace-foundations/releases/tag/mace_mpa_0") + exit(1) + # set up the calculator - calc_params = { 'model': "../mace-mpa-0-medium.model" } + calc_params = { 'model': script_dir/ ".." / ".." / "mace-mpa-0-medium.model" } calc = mace_mp(**calc_params) # set up the hosts @@ -67,29 +77,32 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct Si_bulk = build.bulk("Si", crystalstructure="diamond", a=5.43) Si_bulk.calc = calc Si_reference_energy = Si_bulk.get_potential_energy() / len(Si_bulk) - Si_cubic = build.make_supercell(Si_bulk, [[-1, 1, 1], [1, -1, 1], [1, 1, -1]]) + # Si_cubic = build.make_supercell(Si_bulk, [[-1, 1, 1], [1, -1, 1], [1, 1, -1]]) Ge_bulk = build.bulk("Ge", crystalstructure="diamond", a=5.65) Ge_bulk.calc = calc - Ge_cubic = build.make_supercell(Ge_bulk, [[-1, 1, 1], [1, -1, 1], [1, 1, -1]]) + # Ge_cubic = build.make_supercell(Ge_bulk, [[-1, 1, 1], [1, -1, 1], [1, 1, -1]]) Ge_reference_energy = Ge_bulk.get_potential_energy() / len(Ge_bulk) - Si_supercell = build.make_supercell(Si_cubic, [[2, 0, 0], [0, 2, 0], [0, 0, 1]]) - Ge_supercell = build.make_supercell(Ge_cubic, [[2, 0, 0], [0, 2, 0], [0, 0, 1]]) + # Si_supercell = build.make_supercell(Si_cubic, [[2, 0, 0], [0, 2, 0], [0, 0, 1]]) + # Ge_supercell = build.make_supercell(Ge_cubic, [[2, 0, 0], [0, 2, 0], [0, 0, 1]]) - Si_surface = build.surface(Si_supercell, indices=(0, 0, 1), layers=2) - Ge_surface = build.surface(Ge_supercell, indices=(0, 0, 1), layers=2) + # Si_surface = build.surface(Si_supercell, indices=(0, 0, 1), layers=2) + # Ge_surface = build.surface(Ge_supercell, indices=(0, 0, 1), layers=2) - Si_slab = build.surface(Si_supercell, indices=(0, 0, 1), layers=2, vacuum=12, periodic=True) - Si_slab.calc = calc - Ge_slab = build.surface(Ge_supercell, indices=(0, 0, 1), layers=2, vacuum=12, periodic=True) - Ge_slab.calc = calc + # Si_slab = build.surface(Si_supercell, indices=(0, 0, 1), layers=2, vacuum=12, periodic=True) + # Si_slab.calc = calc + # Ge_slab = build.surface(Ge_supercell, indices=(0, 0, 1), layers=2, vacuum=12, periodic=True) + # Ge_slab.calc = calc - host = build.stack(Si_surface, Ge_surface, axis=2, distance= 5.43/2 + 5.65/2) - cell = host.get_cell() - print("Host cell: ", host.get_cell()) - cell[2, 2] -= 3.8865 # (5.43 + 5.65) / 2 * 3/4 - host.set_cell(cell, scale_atoms=False) + # host = build.stack(Si_surface, Ge_surface, axis=2, distance= 5.43/2 + 5.65/2) + # cell = host.get_cell() + # print("Host cell: ", host.get_cell()) + # cell[2, 2] -= 3.8865 # (5.43 + 5.65) / 2 * 3/4 + # host.set_cell(cell, scale_atoms=False) + print("element reference energies:", {'Si': Si_reference_energy, 'Ge': Ge_reference_energy}) + + host = read(script_dir / "host.traj") hosts.append(host) # set the parameters for the generator @@ -117,7 +130,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct # check if the energies file exists, if not create it energies_rlxd_filename = f"energies_rlxd_seed{seed}.txt" energies_unrlxd_filename = f"energies_unrlxd_seed{seed}.txt" - + if os.path.exists(energies_rlxd_filename): with open(energies_rlxd_filename, "w") as energy_file: pass @@ -129,7 +142,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct pass else: open(energies_unrlxd_filename, "w").close() - + # initialise the number of structures generated iter = -1 unrlxd_structures = [] @@ -137,6 +150,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct num_structures_old = 0 optimise_structure = True # start the iterations, loop over the hosts, then repeat the process X times + generator.init_seed(put=seed) for ival in range(40): for host in hosts: print("setting host") @@ -150,7 +164,6 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct generator.generate( num_structures = 5, stoichiometry = { 'Si': 16, 'Ge': 16 }, - seed = seed*1000+iter, method_ratio = {"void": 0.1, "rand": 0.01, "walk": 0.25, "grow": 0.25, "min": 1.0}, verbose = 0, ) @@ -179,7 +192,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct energy=generated_structures[num_structures_old + i].get_potential_energy(), forces=generated_structures[num_structures_old + i].get_forces() ) - + # Start parallel execution print("Starting parallel execution") results = Parallel(n_jobs=5)( @@ -212,7 +225,7 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct del unrlxd_structures[j] del rlxd_structures[j] generator.remove_structure(j) - num_structures_new = len(generated_structures) + num_structures_new = len(generated_structures) # write the structures to files for i in range(num_structures_new - num_structures_old): @@ -262,4 +275,4 @@ def process_structure(i, atoms, num_structures_old, calc_params, optimise_struct write(f"rlxd_structures_seed{seed}.traj", rlxd_structures) print("All generated and relaxed structures written") - print("Learning complete") \ No newline at end of file + print("Learning complete") diff --git a/example/python_pkg/Si-Ge_learn/DRAFFLE/learn_chgnet.py b/example/python_pkg/Si-Ge_learn/DRAFFLE/learn_chgnet.py new file mode 100644 index 00000000..e0f413ce --- /dev/null +++ b/example/python_pkg/Si-Ge_learn/DRAFFLE/learn_chgnet.py @@ -0,0 +1,272 @@ +from mace.calculators import mace_mp +from chgnet.model import CHGNetCalculator +from ase.calculators.singlepoint import SinglePointCalculator +from raffle.generator import raffle_generator +from ase import build +from ase.optimize import FIRE +from ase.io import read, write +import numpy as np +import os +from joblib import Parallel, delayed +from pathlib import Path + +script_dir = Path(__file__).resolve().parent + +import logging +logging.basicConfig(level=logging.DEBUG) + +# Function to relax a structure +def process_structure(i, atoms, num_structures_old, calc_params, optimise_structure, iteration, calc): + # Check if the structure has already been processed + if i < num_structures_old: + return None, None, None + + # calc = Vasp(**calc_params, label=f"struct{i}", directory=f"iteration{iteration}/struct{i}/", txt=f"stdout{i}.o") + inew = i - num_structures_old + atoms.calc = calc + + # Calculate and save the initial energy per atom + energy_unrlxd = atoms.get_potential_energy() / len(atoms) + print(f"Initial energy per atom: {energy_unrlxd}") + + # Optimise the structure if requested + if optimise_structure: + optimizer = FIRE(atoms, trajectory = f"traje{inew}.traj", logfile=f"optimisation{inew}.log") + try: + optimizer.run(fmax=0.05, steps=100) + except Exception as e: + print(f"Optimisation failed: {e}") + return None, None, None + + # Save the optimised structure and its energy per atom + energy_rlxd = atoms.get_potential_energy() / len(atoms) + + # Get the distance matrix + distances = atoms.get_all_distances(mic=True) + + # Set self-distances (diagonal entries) to infinity to ignore them + np.fill_diagonal(distances, np.inf) + + # Check if the minimum non-self distance is below 1.5 + if distances.min() < 1.0: + print(f"Distance too small: {atoms.get_all_distances(mic=True).min()}") + return None, None, None + + if abs(energy_rlxd - energy_unrlxd) > 10.0: + print(f"Energy difference too large: {energy_rlxd} vs {energy_unrlxd}") + return None, None, None + + return atoms, energy_unrlxd, energy_rlxd + + +if __name__ == "__main__": + + # # set up the calculator + calc_params = {} + calc = CHGNetCalculator() + + # set up the hosts + hosts = [] + + Si_bulk = build.bulk("Si", crystalstructure="diamond", a=5.43) + Si_bulk.calc = calc + Si_reference_energy = Si_bulk.get_potential_energy() / len(Si_bulk) + # Si_cubic = build.make_supercell(Si_bulk, [[-1, 1, 1], [1, -1, 1], [1, 1, -1]]) + Ge_bulk = build.bulk("Ge", crystalstructure="diamond", a=5.65) + Ge_bulk.calc = calc + # Ge_cubic = build.make_supercell(Ge_bulk, [[-1, 1, 1], [1, -1, 1], [1, 1, -1]]) + Ge_reference_energy = Ge_bulk.get_potential_energy() / len(Ge_bulk) + + # Si_supercell = build.make_supercell(Si_cubic, [[2, 0, 0], [0, 2, 0], [0, 0, 1]]) + # Ge_supercell = build.make_supercell(Ge_cubic, [[2, 0, 0], [0, 2, 0], [0, 0, 1]]) + + # Si_surface = build.surface(Si_supercell, indices=(0, 0, 1), layers=2) + # Ge_surface = build.surface(Ge_supercell, indices=(0, 0, 1), layers=2) + + # Si_slab = build.surface(Si_supercell, indices=(0, 0, 1), layers=2, vacuum=12, periodic=True) + # Si_slab.calc = calc + # Ge_slab = build.surface(Ge_supercell, indices=(0, 0, 1), layers=2, vacuum=12, periodic=True) + # Ge_slab.calc = calc + + # host = build.stack(Si_surface, Ge_surface, axis=2, distance= 5.43/2 + 5.65/2) + # cell = host.get_cell() + # print("Host cell: ", host.get_cell()) + # cell[2, 2] -= 3.8865 # (5.43 + 5.65) / 2 * 3/4 + # host.set_cell(cell, scale_atoms=False) + + print("element reference energies:", {'Si': Si_reference_energy, 'Ge': Ge_reference_energy}) + + host = read("../host.traj") + hosts.append(host) + + # set the parameters for the generator + generator = raffle_generator() + generator.distributions.set_element_energies( + { + 'Si': Si_reference_energy, + 'Ge': Ge_reference_energy, + } + ) + + # set energy scale + generator.distributions.set_kBT(0.2) + + # set the distribution function widths (2-body, 3-body, 4-body) + generator.distributions.set_width([0.04, np.pi/160.0, np.pi/160.0]) + + # set the initial database + initial_database = [Si_bulk, Ge_bulk] + generator.distributions.create(initial_database, deallocate_systems=False) + + # set the parameters for the generator + seed = 0 + + # check if the energies file exists, if not create it + energies_rlxd_filename = f"energies_rlxd_seed{seed}.txt" + energies_unrlxd_filename = f"energies_unrlxd_seed{seed}.txt" + + if os.path.exists(energies_rlxd_filename): + with open(energies_rlxd_filename, "w") as energy_file: + pass + else: + open(energies_rlxd_filename, "w").close() + + if os.path.exists(energies_unrlxd_filename): + with open(energies_unrlxd_filename, "w") as energy_file: + pass + else: + open(energies_unrlxd_filename, "w").close() + + # initialise the number of structures generated + iter = -1 + unrlxd_structures = [] + rlxd_structures = [] + num_structures_old = 0 + optimise_structure = True + # start the iterations, loop over the hosts, then repeat the process X times + generator.init_seed(put=seed) + for ival in range(40): + for host in hosts: + print("setting host") + generator.set_host(host) + generator.set_bounds([[0, 0, 0.34], [1, 1, 0.52]]) + + iter += 1 + print(f"Iteration {iter}") + + # generate the structures + generator.generate( + num_structures = 5, + stoichiometry = { 'Si': 16, 'Ge': 16 }, + method_ratio = {"void": 0.1, "rand": 0.01, "walk": 0.25, "grow": 0.25, "min": 1.0}, + verbose = 0, + ) + + # print the number of structures generated + print("Total number of structures generated: ", generator.num_structures) + generated_structures = generator.get_structures(calc) + num_structures_new = len(generated_structures) + + # check if directory iteration[iter] exists, if not create it + iterdir = f"iteration{iter}/" + if not os.path.exists(iterdir): + os.makedirs(iterdir) + generator.print_settings(iterdir+"generator_settings.txt") + + # set up list of energies + energy_unrlxd = np.zeros(num_structures_new - num_structures_old) + energy_rlxd = np.zeros(num_structures_new - num_structures_old) + for i in range(num_structures_new - num_structures_old): + write(iterdir+f"POSCAR_unrlxd_{i}", generated_structures[num_structures_old + i]) + print(f"Structure {i} energy per atom: {generated_structures[num_structures_old + i].get_potential_energy() / len(generated_structures[num_structures_old + i])}") + # print(f"Structure {i} energy per unit area: {( generated_structures[num_structures_old + i].get_potential_energy() - Si_slab.get_potential_energy() - Ge_slab.get_potential_energy() ) / (2 * ( cell[0, 0] * cell[1, 1] ) )}") + unrlxd_structures.append(generated_structures[num_structures_old + i].copy()) + unrlxd_structures[-1].calc = SinglePointCalculator( + generated_structures[num_structures_old + i], + energy=generated_structures[num_structures_old + i].get_potential_energy(), + forces=generated_structures[num_structures_old + i].get_forces() + ) + + # Start parallel execution + print("Starting parallel execution") + results = Parallel(n_jobs=5)( + delayed(process_structure)(i, generated_structures[i].copy(), num_structures_old, calc_params, optimise_structure, iteration=seed, calc=calc) + for i in range(num_structures_old, num_structures_new) + ) + + # Wait for all futures to complete + for j, result in enumerate(results): + generated_structures[num_structures_old + j], energy_unrlxd[j], energy_rlxd[j] = result + if generated_structures[num_structures_old + j] is None: + print("Structure failed the checks") + continue + rlxd_structures.append(generated_structures[num_structures_old + j].copy()) + rlxd_structures[-1].calc = SinglePointCalculator( + generated_structures[j+num_structures_old], + energy=generated_structures[num_structures_old + j].get_potential_energy(), + forces=generated_structures[num_structures_old + j].get_forces() + ) + print("All futures completed") + + # Remove structures that failed the checks + for j, atoms in reversed(list(enumerate(generated_structures))): + if j < num_structures_old: + continue + if atoms is None: + energy_unrlxd = np.delete(energy_unrlxd, j-num_structures_old) + energy_rlxd = np.delete(energy_rlxd, j-num_structures_old) + del generated_structures[j] + del unrlxd_structures[j] + del rlxd_structures[j] + generator.remove_structure(j) + num_structures_new = len(generated_structures) + + # write the structures to files + for i in range(num_structures_new - num_structures_old): + write(iterdir+f"POSCAR_{i}", generated_structures[num_structures_old + i]) + print(f"Structure {i} energy per atom: {energy_rlxd[i]}") + # append energy per atom to the 'energies_unrlxd_filename' file + with open(energies_unrlxd_filename, "a") as energy_file: + energy_file.write(f"{i+num_structures_old} {energy_unrlxd[i]}\n") + # append energy per atom to the 'energies_rlxd_filename' file + with open(energies_rlxd_filename, "a") as energy_file: + energy_file.write(f"{i+num_structures_old} {energy_rlxd[i]}\n") + + # update the distribution functions + print("Updating distributions") + generator.distributions.update(generated_structures[num_structures_old:], from_host=False, deallocate_systems=False) + + # print the new distribution functions to a file + print("Printing distributions") + generator.distributions.write_dfs(iterdir+"distributions.txt") + generator.distributions.write_2body(iterdir+"df2.txt") + generator.distributions.write_3body(iterdir+"df3.txt") + generator.distributions.write_4body(iterdir+"df4.txt") + generator.distributions.deallocate_systems() + + # update the number of structures generated + num_structures_old = num_structures_new + + + # Write the final distribution functions to a file + generator.distributions.write_gdfs(f"gdfs_seed{seed}.txt") + + # Read energies from the file + with open(energies_rlxd_filename, "r") as energy_file: + energies = energy_file.readlines() + + # Parse and sort the energies + energies = [line.strip().split() for line in energies] + energies = sorted(energies, key=lambda x: float(x[1])) + + # Write the sorted energies back to the file + with open(f"sorted_{energies_rlxd_filename}", "w") as energy_file: + for entry in energies: + energy_file.write(f"{int(entry[0])} {float(entry[1])}\n") + + # Write the structures to files + write(f"unrlxd_structures_seed{seed}.traj", unrlxd_structures) + write(f"rlxd_structures_seed{seed}.traj", rlxd_structures) + print("All generated and relaxed structures written") + + print("Learning complete") diff --git a/example/python_pkg/Si-Ge_learn/DRAFFLE/pca.ipynb b/example/python_pkg/Si-Ge_learn/DRAFFLE/pca.ipynb index 60054ec0..1b1b4b6b 100644 --- a/example/python_pkg/Si-Ge_learn/DRAFFLE/pca.ipynb +++ b/example/python_pkg/Si-Ge_learn/DRAFFLE/pca.ipynb @@ -2,7 +2,7 @@ "cells": [ { "cell_type": "code", - "execution_count": 6, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -25,7 +25,7 @@ }, { "cell_type": "code", - "execution_count": 7, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -38,20 +38,20 @@ }, { "cell_type": "code", - "execution_count": 8, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ "## Set the plotting parameters\n", - "seed = 0\n", - "identifier1 = \"\"\n", - "# identifier2 = \"3\"\n", + "seed = 2\n", + "identifier = \"\"\n", + "output_directory_prefix = \"DOutput\"\n", "# min_energy = -3.6635127# -3.7717605425" ] }, { "cell_type": "code", - "execution_count": 9, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -66,122 +66,72 @@ }, { "cell_type": "code", - "execution_count": 10, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Using float32 for MACECalculator, which is faster but less accurate. Recommended for MD. Use float64 for geometry optimization.\n", - "Default dtype float32 does not match model dtype float64, converting models to float32.\n" - ] - }, - { - "name": "stderr", - "output_type": "stream", - "text": [ - "/opt/homebrew/Caskroom/miniconda/base/envs/raffle_env/lib/python3.12/site-packages/mace/calculators/mace.py:135: FutureWarning: You are using `torch.load` with `weights_only=False` (the current default value), which uses the default pickle module implicitly. It is possible to construct malicious pickle data which will execute arbitrary code during unpickling (See https://github.com/pytorch/pytorch/blob/main/SECURITY.md#untrusted-models for more details). In a future release, the default value for `weights_only` will be flipped to `True`. This limits the functions that could be executed during unpickling. Arbitrary objects will no longer be allowed to be loaded via this mode unless they are explicitly allowlisted by the user via `torch.serialization.add_safe_globals`. We recommend you start setting `weights_only=True` for any use case where you don't have full control of the loaded file. Please open an issue on GitHub for any issues related to this experimental feature.\n", - " torch.load(f=model_path, map_location=device)\n" - ] - } - ], - "source": [ - "## Set the calculators\n", - "# from chgnet.model import CHGNetCalculator\n", - "from mace.calculators import mace_mp\n", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# Set the calculators\n", + "from chgnet.model import CHGNetCalculator\n", + "# from mace.calculators import mace_mp\n", "from ase.calculators.singlepoint import SinglePointCalculator\n", - "# calc = CHGNetCalculator()\n", - "calc = mace_mp(model=\"mace-mpa-0-medium.model\")" + "calc = CHGNetCalculator()\n", + "# calc = mace_mp(model=\"../../mace-mpa-0-medium.model\")" ] }, { "cell_type": "code", - "execution_count": 11, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ "## Load the unrelaxed structures\n", - "unrlxd_structures1 = read(\"DOutput\"+identifier1+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", - "for structure in unrlxd_structures1:\n", - " structure.calc = calc\n", - "\n", - "# ## Load the additional relaxed structures\n", - "# unrlxd_structures2 = read(\"DOutput\"+identifier2+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n" + "unrlxd_structures = read(output_directory_prefix+identifier+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", + "# for structure in unrlxd_structures1:\n", + "# structure.calc = calc\n" ] }, { "cell_type": "code", - "execution_count": 12, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ "## Load the relaxed structures\n", - "rlxd_structures1 = read(\"DOutput\"+identifier1+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", - "for structure in rlxd_structures1:\n", - " structure.calc = calc\n", - "\n", - "# ## Load the additional relaxed structures\n", - "# rlxd_structures2 = read(\"DOutput\"+identifier2+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")" + "rlxd_structures = read(output_directory_prefix+identifier+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")\n", + "# for structure in rlxd_structures:\n", + "# structure.calc = calc" ] }, { "cell_type": "code", - "execution_count": 13, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ - "## Read energies from energies_unrlxd_seed0.txt and add to the respective structures using a SinglePointCalculator\n", - "## The file has the form \"index energy\"\n", - "## This is done because there seem to be issues with storing the energy in the ASE trajectory file for some setups\n", - "filename = \"DOutput\"+identifier1+\"/energies_unrlxd_seed\"+str(seed)+\".txt\"\n", - "with open(filename) as f:\n", - " for line in f:\n", - " index, energy = line.split()\n", - " index = int(index)\n", - " energy = float(energy)\n", - " unrlxd_structures1[index].calc = SinglePointCalculator(unrlxd_structures1[index], energy=energy * len(unrlxd_structures1[index]))\n", - "\n", - "\n", - "filename = \"DOutput\"+identifier1+\"/energies_rlxd_seed\"+str(seed)+\".txt\"\n", - "with open(filename) as f:\n", - " for line in f:\n", - " index, energy = line.split()\n", - " index = int(index)\n", - " energy = float(energy)\n", - " rlxd_structures1[index].calc = SinglePointCalculator(rlxd_structures1[index], energy=energy * len(rlxd_structures1[index]))\n", - "\n", - "# filename = \"DOutput\"+identifier2+\"/energies_unrlxd_seed\"+str(seed)+\".txt\"\n", + "# ## Read energies from energies_unrlxd_seed0.txt and add to the respective structures using a SinglePointCalculator\n", + "# ## The file has the form \"index energy\"\n", + "# ## This is done because there seem to be issues with storing the energy in the ASE trajectory file for some setups\n", + "# filename = \"DOutput\"+identifier+\"/energies_unrlxd_seed\"+str(seed)+\".txt\"\n", "# with open(filename) as f:\n", "# for line in f:\n", "# index, energy = line.split()\n", "# index = int(index)\n", "# energy = float(energy)\n", - "# unrlxd_structures2[index].calc = SinglePointCalculator(unrlxd_structures2[index], energy=energy * len(unrlxd_structures2[index]))\n", + "# unrlxd_structures[index].calc = SinglePointCalculator(unrlxd_structures[index], energy=energy * len(unrlxd_structures[index]))\n", "\n", "\n", - "# filename = \"DOutput\"+identifier2+\"/energies_rlxd_seed\"+str(seed)+\".txt\"\n", + "# filename = \"DOutput\"+identifier+\"/energies_rlxd_seed\"+str(seed)+\".txt\"\n", "# with open(filename) as f:\n", "# for line in f:\n", "# index, energy = line.split()\n", "# index = int(index)\n", "# energy = float(energy)\n", - "# rlxd_structures2[index].calc = SinglePointCalculator(rlxd_structures2[index], energy=energy * len(rlxd_structures2[index]))" + "# rlxd_structures[index].calc = SinglePointCalculator(rlxd_structures[index], energy=energy * len(rlxd_structures[index]))\n" ] }, { "cell_type": "code", - "execution_count": 14, - "metadata": {}, - "outputs": [], - "source": [ - "unrlxd_structures = unrlxd_structures1 #+ unrlxd_structures2\n", - "rlxd_structures = rlxd_structures1 #+ rlxd_structures2" - ] - }, - { - "cell_type": "code", - "execution_count": 15, + "execution_count": null, "metadata": {}, "outputs": [], "source": [ @@ -199,60 +149,9 @@ }, { "cell_type": "code", - "execution_count": 16, - "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - " Step Time Energy fmax\n", - "FIRE: 0 09:37:36 -404.223419 0.308327\n", - "FIRE: 1 09:37:36 -404.241852 0.287606\n", - "FIRE: 2 09:37:36 -404.272003 0.248617\n", - "FIRE: 3 09:37:37 -404.303772 0.195892\n", - "FIRE: 4 09:37:37 -404.329620 0.135901\n", - "FIRE: 5 09:37:37 -404.347687 0.144643\n", - "FIRE: 6 09:37:37 -404.362213 0.175805\n", - "FIRE: 7 09:37:38 -404.376984 0.175536\n", - "FIRE: 8 09:37:38 -404.394958 0.142853\n", - "FIRE: 9 09:37:38 -404.413055 0.100423\n", - "FIRE: 10 09:37:39 -404.429321 0.129503\n", - "FIRE: 11 09:37:39 -404.447083 0.121735\n", - "FIRE: 12 09:37:39 -404.468445 0.077042\n", - "FIRE: 13 09:37:40 -404.486176 0.055705\n", - "FIRE: 14 09:37:40 -404.490448 0.068701\n", - "FIRE: 15 09:37:40 -404.491455 0.059911\n", - "FIRE: 16 09:37:40 -404.493134 0.043550\n", - " Step Time Energy fmax\n", - "FIRE: 0 09:37:41 -346.881958 0.666953\n", - "FIRE: 1 09:37:41 -346.957520 0.634437\n", - "FIRE: 2 09:37:41 -347.092957 0.572620\n", - "FIRE: 3 09:37:41 -347.262268 0.487324\n", - "FIRE: 4 09:37:42 -347.436462 0.385976\n", - "FIRE: 5 09:37:42 -347.591003 0.276925\n", - "FIRE: 6 09:37:42 -347.711609 0.213073\n", - "FIRE: 7 09:37:42 -347.796143 0.225150\n", - "FIRE: 8 09:37:43 -347.859192 0.209056\n", - "FIRE: 9 09:37:43 -347.912292 0.221024\n", - "FIRE: 10 09:37:43 -347.974304 0.227086\n", - "FIRE: 11 09:37:43 -348.062683 0.211165\n", - "FIRE: 12 09:37:43 -348.180664 0.205920\n", - "FIRE: 13 09:37:44 -348.289246 0.142311\n", - "FIRE: 14 09:37:44 -348.345886 0.030842\n" - ] - }, - { - "data": { - "text/plain": [ - "True" - ] - }, - "execution_count": 16, - "metadata": {}, - "output_type": "execute_result" - } - ], + "execution_count": null, + "metadata": {}, + "outputs": [], "source": [ "## Get slab energetics\n", "Si_slab_vac = read(\"../Si_slab.vasp\")\n", @@ -269,22 +168,7 @@ "cell_type": "code", "execution_count": null, "metadata": {}, - "outputs": [ - { - "ename": "FileNotFoundError", - "evalue": "[Errno 2] No such file or directory: 'SiGe_abrupt_interface.vasp'", - "output_type": "error", - "traceback": [ - "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m", - "\u001b[0;31mFileNotFoundError\u001b[0m Traceback (most recent call last)", - "Cell \u001b[0;32mIn[17], line 2\u001b[0m\n\u001b[1;32m 1\u001b[0m \u001b[38;5;66;03m## Get abrupt interface energetics\u001b[39;00m\n\u001b[0;32m----> 2\u001b[0m SiGe_abrupt \u001b[38;5;241m=\u001b[39m \u001b[43mread\u001b[49m\u001b[43m(\u001b[49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[38;5;124;43mSiGe_abrupt_interface.vasp\u001b[39;49m\u001b[38;5;124;43m\"\u001b[39;49m\u001b[43m)\u001b[49m\n\u001b[1;32m 3\u001b[0m SiGe_abrupt\u001b[38;5;241m.\u001b[39mcalc \u001b[38;5;241m=\u001b[39m calc\n\u001b[1;32m 4\u001b[0m SiGe_abrupt\u001b[38;5;241m.\u001b[39mset_cell(rlxd_structures[\u001b[38;5;241m0\u001b[39m]\u001b[38;5;241m.\u001b[39mget_cell(), scale_atoms\u001b[38;5;241m=\u001b[39m\u001b[38;5;28;01mTrue\u001b[39;00m)\n", - "File \u001b[0;32m/opt/homebrew/Caskroom/miniconda/base/envs/raffle_env/lib/python3.12/site-packages/ase/io/formats.py:793\u001b[0m, in \u001b[0;36mread\u001b[0;34m(filename, index, format, parallel, do_not_split_by_at_sign, **kwargs)\u001b[0m\n\u001b[1;32m 791\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m index \u001b[38;5;129;01mis\u001b[39;00m \u001b[38;5;28;01mNone\u001b[39;00m:\n\u001b[1;32m 792\u001b[0m index \u001b[38;5;241m=\u001b[39m \u001b[38;5;241m-\u001b[39m\u001b[38;5;241m1\u001b[39m\n\u001b[0;32m--> 793\u001b[0m \u001b[38;5;28mformat\u001b[39m \u001b[38;5;241m=\u001b[39m \u001b[38;5;28mformat\u001b[39m \u001b[38;5;129;01mor\u001b[39;00m \u001b[43mfiletype\u001b[49m\u001b[43m(\u001b[49m\u001b[43mfilename\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mread\u001b[49m\u001b[38;5;241;43m=\u001b[39;49m\u001b[38;5;28;43misinstance\u001b[39;49m\u001b[43m(\u001b[49m\u001b[43mfilename\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;28;43mstr\u001b[39;49m\u001b[43m)\u001b[49m\u001b[43m)\u001b[49m\n\u001b[1;32m 795\u001b[0m io \u001b[38;5;241m=\u001b[39m get_ioformat(\u001b[38;5;28mformat\u001b[39m)\n\u001b[1;32m 796\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m \u001b[38;5;28misinstance\u001b[39m(index, (\u001b[38;5;28mslice\u001b[39m, \u001b[38;5;28mstr\u001b[39m)):\n", - "File \u001b[0;32m/opt/homebrew/Caskroom/miniconda/base/envs/raffle_env/lib/python3.12/site-packages/ase/io/formats.py:965\u001b[0m, in \u001b[0;36mfiletype\u001b[0;34m(filename, read, guess)\u001b[0m\n\u001b[1;32m 962\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m ext\n\u001b[1;32m 964\u001b[0m \u001b[38;5;28;01mif\u001b[39;00m orig_filename \u001b[38;5;241m==\u001b[39m filename:\n\u001b[0;32m--> 965\u001b[0m fd \u001b[38;5;241m=\u001b[39m \u001b[43mopen_with_compression\u001b[49m\u001b[43m(\u001b[49m\u001b[43mfilename\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[38;5;124;43mrb\u001b[39;49m\u001b[38;5;124;43m'\u001b[39;49m\u001b[43m)\u001b[49m\n\u001b[1;32m 966\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 967\u001b[0m fd \u001b[38;5;241m=\u001b[39m orig_filename \u001b[38;5;66;03m# type: ignore[assignment]\u001b[39;00m\n", - "File \u001b[0;32m/opt/homebrew/Caskroom/miniconda/base/envs/raffle_env/lib/python3.12/site-packages/ase/io/formats.py:597\u001b[0m, in \u001b[0;36mopen_with_compression\u001b[0;34m(filename, mode)\u001b[0m\n\u001b[1;32m 594\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m lzma\u001b[38;5;241m.\u001b[39mopen(filename, mode)\n\u001b[1;32m 595\u001b[0m \u001b[38;5;28;01melse\u001b[39;00m:\n\u001b[1;32m 596\u001b[0m \u001b[38;5;66;03m# Either None or unknown string\u001b[39;00m\n\u001b[0;32m--> 597\u001b[0m \u001b[38;5;28;01mreturn\u001b[39;00m \u001b[38;5;28;43mopen\u001b[39;49m\u001b[43m(\u001b[49m\u001b[43mfilename\u001b[49m\u001b[43m,\u001b[49m\u001b[43m \u001b[49m\u001b[43mmode\u001b[49m\u001b[43m)\u001b[49m\n", - "\u001b[0;31mFileNotFoundError\u001b[0m: [Errno 2] No such file or directory: 'SiGe_abrupt_interface.vasp'" - ] - } - ], + "outputs": [], "source": [ "## Get abrupt interface energetics\n", "SiGe_abrupt = read(\"../SiGe_abrupt_interface.vasp\")\n", @@ -298,15 +182,7 @@ "cell_type": "code", "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Interface area: 122.76639830932618\n" - ] - } - ], + "outputs": [], "source": [ "## Get abrupt interface area\n", "area = np.linalg.norm(np.cross(SiGe_abrupt.get_cell()[0], SiGe_abrupt.get_cell()[1]))\n", @@ -347,15 +223,7 @@ "cell_type": "code", "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Abrupt min energy: -0.15245676545796508\n" - ] - } - ], + "outputs": [], "source": [ "abrupt_en_per_area = get_interface_energy(SiGe_abrupt, Si_slab_vac, Ge_slab_vac, False)\n", "print(\"Abrupt min energy: \", abrupt_en_per_area)" @@ -365,15 +233,7 @@ "cell_type": "code", "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Unrelaxed min energy: 0.029598842486012463\n" - ] - } - ], + "outputs": [], "source": [ "## Calculate energies per atom for each unrelaxed structure\n", "unrlxd_en_per_area = [get_interface_energy(structure, Si_slab_vac, Ge_slab_vac, False) for structure in unrlxd_structures]\n", @@ -384,21 +244,29 @@ "cell_type": "code", "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "Relaxed min energy: -0.15207966580648735\n" - ] - } - ], + "outputs": [], "source": [ "## Calculate energies per atom for each relaxed structure\n", "rlxd_en_per_area = [get_interface_energy(structure, Si_slab_vac, Ge_slab_vac, False) for structure in rlxd_structures]\n", "print(\"Relaxed min energy: \", np.min(rlxd_en_per_area))" ] }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# print the min, max, mean, and std of the relaxed energies\n", + "print(\"Relaxed energies per atom: min = {:.2f}, max = {:.2f}, mean = {:.2f}, std = {:.2f}\".format(\n", + " np.min(rlxd_en_per_area), np.max(rlxd_en_per_area), \n", + " np.mean(rlxd_en_per_area), np.std(rlxd_en_per_area)))\n", + "# plot in latex table format\n", + "print(\"Si|Ge search & {:.2f} & {:.2f} & {:.2f} & {:.2f} \\\\\\\\\".format(\n", + " np.min(rlxd_en_per_area), np.max(rlxd_en_per_area), \n", + " np.mean(rlxd_en_per_area), np.std(rlxd_en_per_area)))" + ] + }, { "cell_type": "code", "execution_count": null, @@ -451,13 +319,13 @@ "source": [ "## Save pca model\n", "import pickle\n", - "if True:\n", + "if False:\n", " pca.fit(np.squeeze([arr for arr in rlxd_super_atoms]))\n", " with open(\"pca_model_all_rlxd_\"+str(seed)+\".pkl\", \"wb\") as f:\n", " pickle.dump(pca, f)\n", "\n", "## Load pca model\n", - "with open(\"pca_model_all_\"+rlxd_string+\"_0.pkl\", \"rb\") as f:\n", + "with open(\"pca_model_all_\"+rlxd_string+\"_2.pkl\", \"rb\") as f:\n", " pca = pickle.load(f)" ] }, @@ -488,15 +356,7 @@ "cell_type": "code", "execution_count": null, "metadata": {}, - "outputs": [ - { - "name": "stdout", - "output_type": "stream", - "text": [ - "186\n" - ] - } - ], + "outputs": [], "source": [ "## Get the index of the structure with the minimum energy\n", "min_energy_index = np.argmin(rlxd_en_per_area)\n", @@ -507,18 +367,7 @@ "cell_type": "code", "execution_count": null, "metadata": {}, - "outputs": [ - { - "data": { - "image/png": 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", - "text/plain": [ - "
" - ] - }, - "metadata": {}, - "output_type": "display_data" - } - ], + "outputs": [], "source": [ "## Plot the PCA\n", "fig, axes = plt.subplots(nrows=1, ncols=2, figsize=(8, 6))\n", @@ -526,20 +375,21 @@ "plt.subplots_adjust(wspace=0.05, hspace=0)\n", "\n", "## Get the maximum energy for the colourbar\n", - "scaled_unrlxd_ens = [x * 1000 for x in unrlxd_en_per_area]\n", - "scaled_rlxd_ens = [x * 1000 for x in rlxd_en_per_area]\n", + "scaled_unrlxd_ens = [ ( x - abrupt_en_per_area ) * 1000 for x in unrlxd_en_per_area]\n", + "scaled_rlxd_ens = [ ( x - abrupt_en_per_area ) * 1000 for x in rlxd_en_per_area]\n", "scaled_abrupt_en = abrupt_en_per_area * 1000\n", - "min_en = max(scaled_abrupt_en, min(np.min(scaled_unrlxd_ens), np.min(scaled_rlxd_ens)))\n", - "max_en = min(max(np.max(scaled_unrlxd_ens), np.max(scaled_rlxd_ens)), -0.1*1000)\n", + "min_en = min(0.0, min(np.min(scaled_unrlxd_ens), np.min(scaled_rlxd_ens)))\n", + "max_en = min(max(np.max(scaled_unrlxd_ens), np.max(scaled_rlxd_ens)), 0.05 * 1000 + min_en)\n", "\n", "## Plot the PCA\n", "axes[0].scatter(unrlxd_X_reduced[:, 0], unrlxd_X_reduced[:, 1], c=scaled_unrlxd_ens, cmap=\"viridis\", vmin = min_en, vmax = max_en)\n", "axes[1].scatter(rlxd_X_reduced[:, 0], rlxd_X_reduced[:, 1], c=scaled_rlxd_ens, cmap=\"viridis\", vmin = min_en, vmax = max_en)\n", + "axes[1].scatter(rlxd_X_reduced[min_energy_index, 0], rlxd_X_reduced[min_energy_index, 1], s=200, edgecolor=[1.0, 0.5, 0.5, 0.8], facecolor='none', linewidth=2, label=\"Intermixed\")\n", "\n", "## Add the minimum energy structures to the plot\n", "for ax in axes:\n", - " ax.scatter(abrupt_X_reduced[0, 0], abrupt_X_reduced[0, 1], s=200, edgecolor='red', facecolor='none', linewidth=2, label=\"Abrupt interface\")\n", - " ax.scatter(abrupt_X_reduced[0, 0], abrupt_X_reduced[0, 1], c=scaled_abrupt_en, cmap=\"viridis\", vmin = min_en, vmax = max_en)\n", + " ax.scatter(abrupt_X_reduced[0, 0], abrupt_X_reduced[0, 1], s=200, edgecolor='red', facecolor='none', linewidth=2, label=\"Abrupt\")\n", + " # ax.scatter(abrupt_X_reduced[0, 0], abrupt_X_reduced[0, 1], c=scaled_abrupt_en, cmap=\"viridis\", vmin = min_en, vmax = max_en)\n", " if ax == axes[1]:\n", " handles, labels = ax.get_legend_handles_labels()\n", " ax.legend(handles[::-1], labels[::-1], facecolor='white', framealpha=1.0, edgecolor='black', fancybox=False, bbox_to_anchor=(1.0, 1.0), fontsize=20, handletextpad=0.2, borderpad=0.3, handlelength=1)\n", @@ -550,8 +400,8 @@ "axes[0].set_title('Unrelaxed', fontsize=20)\n", "axes[1].set_title('Relaxed', fontsize=20)\n", "if rlxd_string == \"rlxd\":\n", - " xlims = [-3, 3.5]\n", - " ylims = [-1, 4]\n", + " xlims = [-4, 4]\n", + " ylims = [-1, 3.5]\n", "else:\n", " xlims = [-42, 55]\n", " ylims = [-12, 30]\n", @@ -588,7 +438,156 @@ "cbar.set_label('Formation energy (meV/Å$^2$)', fontsize=20)\n", "\n", "## Save the figure\n", - "plt.savefig('Si-Ge_RAFFLE'+identifier1+'_pca_'+rlxd_string+'_fit_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')" + "plt.savefig('Si-Ge_RAFFLE'+identifier+'_pca_'+rlxd_string+'_fit_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from ase.io import read, write\n", + "import numpy as np\n", + "\n", + "atoms_mace = read(\"DResponse/rlxd_structures_seed2.traj\", index=\":\")\n", + "atoms_chgnet = read(\"DResponse_CHGNet/rlxd_structures_seed0.traj\", index=\":\")\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "energies = [atoms_mace[i].get_potential_energy() for i in range(len(atoms_mace))]\n", + "sorted_indices = np.argsort(energies)\n", + "lowest_energy_structures = [atoms_mace[i] for i in sorted_indices[:2]]\n", + "# write the structures to a file\n", + "write(\"mace_1.vasp\", lowest_energy_structures[0], sort=True, direct=True)\n", + "write(\"mace_2.vasp\", lowest_energy_structures[1], sort=True, direct=True)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "energies = [atoms_chgnet[i].get_potential_energy() for i in range(len(atoms_chgnet))]\n", + "sorted_indices = np.argsort(energies)\n", + "lowest_energy_structures = [atoms_chgnet[i] for i in sorted_indices[:2]]\n", + "# write the structures to a file\n", + "write(\"chgnet_1.vasp\", lowest_energy_structures[0], sort=True, direct=True)\n", + "write(\"chgnet_2.vasp\", lowest_energy_structures[1], sort=True, direct=True)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "SiGe_abrupt = read(\"../SiGe_abrupt_interface.vasp\")\n", + "SiGe_abrupt.set_cell(atoms_mace[0].get_cell(), scale_atoms=True)\n", + "write(\"SiGe_abrupt_interface_rescaled.vasp\", SiGe_abrupt, sort=True, direct=True)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from raffle.generator import raffle_generator\n", + "\n", + "generator = raffle_generator()\n", + "generator.distributions.read_gdfs( output_directory_prefix+identifier+\"/gdfs_seed\"+str(seed)+\".txt\" )\n", + "descriptor = generator.get_descriptor()\n", + "\n", + "# Create a figure with 3 subplots side by side\n", + "fig, axes = plt.subplots(1, 3, figsize=(18, 5))\n", + "\n", + "# Plot for each n-body descriptor (2-body, 3-body, 4-body)\n", + "colours = [ 'black', 'red', 'blue' ]\n", + "labels_2body = [ 'Si-Si', 'Si-Ge', 'Ge-Ge' ]\n", + "labels_3body = [ 'Si', 'Ge' ]\n", + "for j in range(3):\n", + " # Calculate x-axis values\n", + " x = np.arange(generator.distributions.cutoff_min[j],\n", + " generator.distributions.cutoff_max[j] + generator.distributions.width[j],\n", + " generator.distributions.width[j])\n", + "\n", + " if j == 0:\n", + " labels = labels_2body\n", + " else:\n", + " labels = labels_3body\n", + " # Plot on the respective subplot\n", + " for idx in range(len(descriptor[j])):\n", + " axes[j].plot(x, descriptor[j][idx,:],\n", + " color=colours[idx],\n", + " label=labels[idx],\n", + " )\n", + "\n", + " # Set labels and title for each subplot\n", + " # axes[j].set_ylabel('Descriptor value')\n", + " # axes[j].set_title(f'{j+2}-body descriptor')\n", + "\n", + "# set the legend font size\n", + "for ax in axes:\n", + " for label in (ax.get_xticklabels() + ax.get_yticklabels()):\n", + " label.set_fontsize(16)\n", + " ax.legend(fontsize=16, loc='upper right', framealpha=0.5, edgecolor='black', facecolor='white', handletextpad=0.1)\n", + "\n", + "axes[0].set_ylabel('Distribution function (arb. units)', fontsize=20)\n", + "axes[0].set_xlabel('Bond length (Å)', fontsize=20)\n", + "axes[1].set_xlabel('3-body angle (radians)', fontsize=20)\n", + "axes[2].set_xlabel('4-body angle (radians)', fontsize=20)\n", + "axes[0].set_xlim(0, 6)\n", + "axes[1].set_xlim(0, np.pi)\n", + "axes[2].set_xlim(0, np.pi)\n", + "\n", + "axes[0].set_ylim(0, None)\n", + "axes[1].set_ylim(0, 1.0)\n", + "axes[2].set_ylim(0, 1.0)\n", + "\n", + "# reduce number of ticks to five at most\n", + "axes[0].xaxis.set_major_locator(plt.MaxNLocator(3))\n", + "axes[0].yaxis.set_major_locator(plt.MaxNLocator(3))\n", + "\n", + "# set x ticks to 0, 1, 2, 3\n", + "axes[1].set_xticks([0, 1, 2, 3])\n", + "axes[2].set_xticks([0, 1, 2, 3])\n", + "# axes[1].set_yticks([0, 0.1, 0.2])\n", + "# axes[2].set_yticks([0, 0.05, 0.1])\n", + "\n", + "# have the ticks point intwards and on both sides\n", + "for ax in axes:\n", + " ax.tick_params(axis='both', which='major', direction='in', length=10, width=1)\n", + " ax.tick_params(axis='both', which='minor', direction='in', length=5, width=1)\n", + " ax.tick_params(axis='x', which='both', bottom=True, top=True)\n", + " ax.tick_params(axis='y', which='both', left=True, right=True)\n", + "\n", + "axes[1].yaxis.set_major_locator(MultipleLocator(0.5))\n", + "axes[2].yaxis.set_major_locator(MultipleLocator(0.5))\n", + "# add minor ticks to all axes\n", + "for ax in axes:\n", + " ax.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + " ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + " \n", + "\n", + "\n", + "# axes[0].set_xlabel('Distance (Å)')\n", + "# axes[1].set_xlabel('3-body angle (radians)')\n", + "# axes[2].set_xlabel('Improper dihedral angle (radians)')\n", + "# plt.tight_layout()\n", + "# plt.show()\n", + "\n", + "# get figures closer together\n", + "plt.subplots_adjust(wspace=0.1, hspace=0)\n", + "# remove labels for y axis for the second and third plots\n", + "\n", + "plt.savefig('Si-Ge_RAFFLE'+identifier+'_gen_descriptor_rlxd_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')\n" ] }, { @@ -615,7 +614,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.12.8" + "version": "3.12.2" } }, "nbformat": 4, diff --git a/example/python_pkg/Si-Ge_learn/DRSS/pca.ipynb b/example/python_pkg/Si-Ge_learn/DRSS/pca.ipynb new file mode 100644 index 00000000..d14a9c8a --- /dev/null +++ b/example/python_pkg/Si-Ge_learn/DRSS/pca.ipynb @@ -0,0 +1,263 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import matplotlib.pyplot as plt\n", + "%matplotlib inline\n", + "\n", + "# matplotlib.use(\"Agg\")\n", + "\n", + "from ase.io import read\n", + "from ase.optimize import FIRE\n", + "\n", + "import numpy as np\n", + "from matplotlib.ticker import (MultipleLocator, AutoMinorLocator)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Set up the plotting environment\n", + "# matplotlib.rcParams.update(matplotlib.rcParamsDefault)\n", + "plt.rc('text', usetex=True)\n", + "plt.rc('font', family='cmr10', size=12)\n", + "plt.rcParams[\"axes.formatter.use_mathtext\"] = True" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Set the plotting parameters\n", + "seed = \"0-9\"\n", + "identifier = \"\"\n", + "output_directory_prefix = \"DOutput\"" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# Set the calculators\n", + "from mace.calculators import mace_mp\n", + "calc = mace_mp(model=\"../../mace-mpa-0-medium.model\")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "SiGe_abrupt = read(\"../SiGe_abrupt_interface_rescaled.vasp\")\n", + "SiGe_abrupt.calc = calc\n", + "optimizer = FIRE(SiGe_abrupt)\n", + "optimizer.run(fmax=0.05, steps=100)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "abrupt_energy = SiGe_abrupt.get_potential_energy()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Get abrupt interface area\n", + "area = np.linalg.norm(np.cross(SiGe_abrupt.get_cell()[0], SiGe_abrupt.get_cell()[1]))\n", + "print(\"Interface area: \", area)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# get the RSS and RAFFLE relaxed structures and energies from the AGOX runs\n", + "rss_rlxd_structures = read(\"DOutput/rlxd_structures_seed0-9.traj\", index=\":\")\n", + "rss_delta_en_per_area = [ ( structure.get_potential_energy() - abrupt_energy ) / (2*area) for structure in rss_rlxd_structures]\n", + "\n", + "raffle_rlxd_structures = read(\"../DRAFFLE/DOutput/rlxd_structures_seed0-9.traj\", index=\":\")\n", + "raffle_delta_en_per_area = [ ( structure.get_potential_energy() - abrupt_energy ) / (2*area) for structure in raffle_rlxd_structures]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import numpy as np\n", + "import pandas as pd\n", + "\n", + "# Ensure they are flat lists\n", + "rss_list = np.ravel(rss_delta_en_per_area).tolist()\n", + "raffle_list = np.ravel(raffle_delta_en_per_area).tolist()\n", + "\n", + "# # renormalise so that area under the curve is 1\n", + "# rss_list = rss_list / np.trapz(rss_list)\n", + "# raffle_list = raffle_list / np.trapz(raffle_list)\n", + "\n", + "# Combine and build DataFrame\n", + "df = pd.DataFrame({\n", + " 'Energy per atom': rss_list + raffle_list,\n", + " 'Source': ['RSS'] * len(rss_list) + ['RAFFLE'] * len(raffle_list)\n", + "})\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import matplotlib.pyplot as plt\n", + "import seaborn as sns\n", + "import pandas as pd\n", + "\n", + "# Assume df is already defined with 'Energy per atom' and 'Source' columns\n", + "fig, (ax_kde, ax_rug_rss, ax_rug_raffle) = plt.subplots(\n", + " 3, 1, figsize=(6, 6), sharex=True, height_ratios=[6, 1, 1],\n", + " gridspec_kw={\"hspace\": 0.01}\n", + ")\n", + "\n", + "# KDE plot\n", + "for source, colour in zip(['RSS', 'RAFFLE'], ['royalblue', 'forestgreen']):\n", + " subset = df[df['Source'] == source]\n", + " if subset['Energy per atom'].std() > 0:\n", + " sns.kdeplot(\n", + " data=subset,\n", + " x='Energy per atom',\n", + " fill=True,\n", + " alpha=0.3,\n", + " linewidth=2,\n", + " color=colour,\n", + " ax=ax_kde,\n", + " label=source,\n", + " warn_singular=False,\n", + " common_norm=False,\n", + " # bw_method=1.0, # Use 'density' to normalise the area under the curve\n", + " bw_adjust=0.4, # Adjust bandwidth for smoother curves\n", + " )\n", + "\n", + "\n", + "# Rug plot\n", + "for source, colour, ax, in zip(['RSS', 'RAFFLE'], ['royalblue', 'forestgreen'], [ax_rug_rss, ax_rug_raffle]):\n", + " xvals = df[df['Source'] == source]['Energy per atom']\n", + " ax.plot(\n", + " xvals, [0]*len(xvals), # Y is categorical\n", + " marker='|', linestyle='None',\n", + " markersize=12, markeredgewidth=2,\n", + " color=colour, alpha=0.4\n", + " )\n", + " # Y-axis of rug plot as labels\n", + " # ax.set_yticks(['RSS', 'RAFFLE'])\n", + " # ax.set_yticklabels(['original', 'modified'], fontsize=20)\n", + " ax.tick_params(axis='x', which='major', direction='in', length=6, width=1, labelsize=16)\n", + " ax.tick_params(axis='y', which='major', length=0)\n", + " ax.set_ylim(-1, 1)\n", + " # move x-axis to y=0\n", + " ax.spines['bottom'].set_position(('data', 0))\n", + " # make x-axis thicker\n", + " ax.spines['bottom'].set_linewidth(1.25)\n", + " # make ticks on the x-axis thicker and have them above and below the axis\n", + " ax.tick_params(axis='x', which='major', direction='inout', length=10, width=1.25)\n", + " # remove borders\n", + " ax.spines['top'].set_visible(False)\n", + " ax.spines['left'].set_visible(False)\n", + " ax.spines['right'].set_visible(False)\n", + " # remove y-axis ticks\n", + " ax.yaxis.set_ticks([])\n", + " # set y-axis label\n", + " ax.set_ylabel(source, fontsize=16, rotation=0, labelpad=20, ha='right', va='center')\n", + "\n", + "ax.set_xlim(-0.025, 0.075)\n", + "\n", + "# Remove KDE x-axis label and set density label\n", + "ax_kde.set_xlabel('')\n", + "ax_kde.set_ylabel('Density', fontsize=20)\n", + "ax_kde.legend(title='', fontsize=16)\n", + "ax_kde.tick_params(axis='both', which='minor', direction='in', length=4, width=1, labelsize=16)\n", + "ax_kde.tick_params(axis='both', which='major', direction='in', length=8, width=1, labelsize=16)\n", + "ax_kde.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + "ax_kde.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + "ax_kde.yaxis.set_major_locator(MultipleLocator(20))\n", + "\n", + "# X-axis label at bottom only\n", + "ax_rug_raffle.set_xlabel('Formation energy (eV/Å$^2$)', fontsize=20)\n", + "for ax in [ax_rug_rss, ax_rug_raffle]:\n", + " ax.tick_params(axis='both', which='minor', direction='inout', length=8, width=1.5, labelsize=16)\n", + " ax.tick_params(axis='both', which='major', direction='inout', length=16, width=1.5, labelsize=16)\n", + "\n", + " # reduce spacing yaxis and yaxis label\n", + " ax.yaxis.set_label_coords(-0.02, 0.5) # Adjust y-axis label position\n", + "\n", + "\n", + "# add quartile lines to the KDE plot\n", + "for source, colour in zip(['RSS', 'RAFFLE'], ['royalblue', 'forestgreen']):\n", + " subset = df[df['Source'] == source]\n", + " q1 = subset['Energy per atom'].quantile(0.25)\n", + " q2 = subset['Energy per atom'].quantile(0.5)\n", + " q3 = subset['Energy per atom'].quantile(0.75)\n", + " \n", + " ax_kde.axvline(q1, color=colour, linestyle='--', linewidth=1.7, label=f'{source} Q1', dashes=(10, 3))\n", + " ax_kde.axvline(q2, color=colour, linestyle='-.', linewidth=1.7, label=f'{source} Q2')\n", + " ax_kde.axvline(q3, color=colour, linestyle=':', linewidth=1.7, label=f'{source} Q3')\n", + " # plot these only to the height of the rug at that point\n", + "\n", + "plt.tight_layout()\n", + "# Save the figure\n", + "plt.savefig('Si-Ge'+identifier+'_kde_rug_rlxd_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')\n", + "\n", + "plt.show()\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "raffle_env", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.8" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/example/python_pkg/Si-Ge_learn/SiGe_abrupt_interface_rescaled.vasp b/example/python_pkg/Si-Ge_learn/SiGe_abrupt_interface_rescaled.vasp new file mode 100644 index 00000000..8a32aa3b --- /dev/null +++ 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index 00000000..6aef64fb --- /dev/null +++ b/example/python_pkg/Si-Ge_learn/abrupt_shifts.py @@ -0,0 +1,79 @@ +# %% +import os +from pathlib import Path +from ase.io import read, write +from ase.visualize import view +from ase.optimize import FIRE +from ase.calculators.singlepoint import SinglePointCalculator +from mace.calculators import mace_mp +from artemis.generator import artemis_generator + +script_dir = Path(__file__).resolve().parent + +# %% +abrupt = read(script_dir / 'SiGe_abrupt_interface_rescaled.vasp') +abrupt.set_pbc(True) + +# %% +generator = artemis_generator() + +# %% +loc, axis = generator.get_interface_location(abrupt) + +# %% +generator.set_shift_method( + num_shifts = 20 +) +# %% +structures = generator.regenerate(abrupt, verbose=1) + +# %% +# make directory for the structures +output_dir = script_dir / "SiGe_shifted_structures" +output_dir.mkdir(parents=True, exist_ok=True) +for i, structure in enumerate(structures): + write(output_dir / f'SiGe_shifted_{i}.vasp', structure, format='vasp', sort=True, direct=True) + +exit() +# %% + +# check if mace file exists +if not os.path.exists(script_dir / ".." / "mace-mpa-0-medium.model"): + print("MACE-MPA-0 model file not found. Please download the model from the MACE website.") + print("https://github.com/ACEsuit/mace-foundations/releases/tag/mace_mpa_0") + exit(1) + +# set up the calculator +calc_params = { 'model': script_dir / ".." / "mace-mpa-0-medium.model" } +calc = mace_mp(**calc_params) + +# %% +structures = [ abrupt.copy() ] +structures.extend(generator.get_structures(calculator = calc)) + +for structure in structures: + structure.calc = calc + structure.calc = SinglePointCalculator( + structure, + energy=structure.get_potential_energy(), + forces=structure.get_forces() + ) + + +write('SiGe_shifted_unrlxd.traj', structures) + +view(structures) + +# %% + +for structure in structures: + structure.calc = calc + optimizer = FIRE(structure) + optimizer.run(fmax=0.05, steps=200) + structure.calc = SinglePointCalculator( + structure, + energy=structure.get_potential_energy(), + forces=structure.get_forces() + ) + +write('SiGe_shifted_rlxd.traj', structures) diff --git a/example/python_pkg/Si-Ge_learn/energy_comparison.ipynb b/example/python_pkg/Si-Ge_learn/energy_comparison.ipynb new file mode 100644 index 00000000..f31cce5f --- /dev/null +++ b/example/python_pkg/Si-Ge_learn/energy_comparison.ipynb @@ -0,0 +1,564 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from ase.io import read\n", + "from ase.optimize import FIRE\n", + "\n", + "import numpy as np" + ] + }, + { + "cell_type": "code", + "execution_count": 86, + "metadata": {}, + "outputs": [], + "source": [ + "structures = read(\"../../../data/Si-Ge_interfaces_vasp.xyz\", index=\":\")" + ] + }, + { + "cell_type": "code", + "execution_count": 87, + "metadata": {}, + "outputs": [], + "source": [ + "dft_energies = [structure.get_potential_energy() for structure in structures]" + ] + }, + { + "cell_type": "code", + "execution_count": 88, + "metadata": {}, + "outputs": [], + "source": [ + "# get lowest energy structure with just Si atoms\n", + "Si_slab_idx = -1\n", + "Si_slab_energy = float('inf')\n", + "Ge_slab_idx = -1\n", + "Ge_slab_energy = float('inf')\n", + "for idx, structure in enumerate(structures):\n", + " if structure.get_chemical_formula(empirical=True) == \"Si\":\n", + " if structure.get_potential_energy() < Si_slab_energy:\n", + " Si_slab_energy = structure.get_potential_energy()\n", + " Si_slab_idx = idx\n", + " elif structure.get_chemical_formula(empirical=True) == \"Ge\":\n", + " if structure.get_potential_energy() < Ge_slab_energy:\n", + " Ge_slab_energy = structure.get_potential_energy()\n", + " Ge_slab_idx = idx\n", + " break" + ] + }, + { + "cell_type": "code", + "execution_count": 89, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "DFT Si slab energy: -401.9679047\n", + "DFT Ge slab energy: -334.78120143\n" + ] + } + ], + "source": [ + "dft_si_slab_energy = dft_energies[Si_slab_idx]\n", + "dft_ge_slab_energy = dft_energies[Ge_slab_idx]\n", + "print(\"DFT Si slab energy: \", dft_si_slab_energy)\n", + "print(\"DFT Ge slab energy: \", dft_ge_slab_energy)" + ] + }, + { + "cell_type": "code", + "execution_count": 90, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Using float32 for MACECalculator, which is faster but less accurate. Recommended for MD. Use float64 for geometry optimization.\n", + "Default dtype float32 does not match model dtype float64, converting models to float32.\n", + "CHGNet v0.3.0 initialized with 412,525 parameters\n" + ] + }, + { + "name": "stderr", + "output_type": "stream", + "text": [ + "/opt/homebrew/Caskroom/miniconda/base/envs/raffle_env/lib/python3.12/site-packages/mace/calculators/mace.py:139: FutureWarning: You are using `torch.load` with `weights_only=False` (the current default value), which uses the default pickle module implicitly. It is possible to construct malicious pickle data which will execute arbitrary code during unpickling (See https://github.com/pytorch/pytorch/blob/main/SECURITY.md#untrusted-models for more details). In a future release, the default value for `weights_only` will be flipped to `True`. This limits the functions that could be executed during unpickling. Arbitrary objects will no longer be allowed to be loaded via this mode unless they are explicitly allowlisted by the user via `torch.serialization.add_safe_globals`. We recommend you start setting `weights_only=True` for any use case where you don't have full control of the loaded file. Please open an issue on GitHub for any issues related to this experimental feature.\n", + " torch.load(f=model_path, map_location=device)\n" + ] + }, + { + "name": "stdout", + "output_type": "stream", + "text": [ + "CHGNet will run on mps\n" + ] + } + ], + "source": [ + "from mace.calculators import mace_mp\n", + "from chgnet.model import CHGNetCalculator\n", + "mace = mace_mp(model=\"../../mace-mpa-0-medium.model\")\n", + "chgnet = CHGNetCalculator()" + ] + }, + { + "cell_type": "code", + "execution_count": 91, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Step Time Energy fmax\n", + "FIRE: 0 09:43:52 -404.319336 0.299351\n", + "FIRE: 1 09:43:52 -404.342407 0.275887\n", + "FIRE: 2 09:43:52 -404.378265 0.231842\n", + "FIRE: 3 09:43:52 -404.412537 0.172303\n", + "FIRE: 4 09:43:53 -404.434326 0.104353\n", + "FIRE: 5 09:43:53 -404.442444 0.133328\n", + "FIRE: 6 09:43:53 -404.444550 0.172123\n", + "FIRE: 7 09:43:54 -404.446014 0.166903\n", + "FIRE: 8 09:43:54 -404.448517 0.156692\n", + "FIRE: 9 09:43:54 -404.451935 0.141862\n", + "FIRE: 10 09:43:54 -404.455872 0.123110\n", + "FIRE: 11 09:43:55 -404.459595 0.101140\n", + "FIRE: 12 09:43:55 -404.462616 0.076973\n", + "FIRE: 13 09:43:55 -404.465088 0.051805\n", + "FIRE: 14 09:43:55 -404.466736 0.037868\n", + "MACE Si slab energy: -404.46673583984375\n", + " Step Time Energy fmax\n", + "FIRE: 0 09:43:56 -346.881958 0.666953\n", + "FIRE: 1 09:43:56 -346.957520 0.634437\n", + "FIRE: 2 09:43:56 -347.092957 0.572620\n", + "FIRE: 3 09:43:56 -347.262268 0.487324\n", + "FIRE: 4 09:43:56 -347.436462 0.385976\n", + "FIRE: 5 09:43:57 -347.591003 0.276925\n", + "FIRE: 6 09:43:57 -347.711609 0.213071\n", + "FIRE: 7 09:43:57 -347.796143 0.225150\n", + "FIRE: 8 09:43:57 -347.859131 0.209055\n", + "FIRE: 9 09:43:58 -347.912292 0.221024\n", + "FIRE: 10 09:43:58 -347.974304 0.227089\n", + "FIRE: 11 09:43:58 -348.062744 0.211163\n", + "FIRE: 12 09:43:58 -348.180664 0.205918\n", + "FIRE: 13 09:43:59 -348.289307 0.142315\n", + "FIRE: 14 09:43:59 -348.345886 0.030841\n", + "MACE Ge slab energy: -348.34588623046875\n" + ] + } + ], + "source": [ + "Si_slab = structures[Si_slab_idx].copy()\n", + "Si_slab.calc = mace\n", + "optimizer = FIRE(Si_slab)\n", + "optimizer.run(fmax=0.05, steps=100)\n", + "mace_si_slab_energy = Si_slab.get_potential_energy()\n", + "print(\"MACE Si slab energy: \", mace_si_slab_energy)\n", + "Ge_slab = structures[Ge_slab_idx].copy()\n", + "Ge_slab.calc = mace\n", + "optimizer = FIRE(Ge_slab)\n", + "optimizer.run(fmax=0.05, steps=100)\n", + "mace_ge_slab_energy = Ge_slab.get_potential_energy()\n", + "print(\"MACE Ge slab energy: \", mace_ge_slab_energy)" + ] + }, + { + "cell_type": "code", + "execution_count": 92, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + " Step Time Energy fmax\n", + "FIRE: 0 09:43:59 -409.784050 0.140569\n", + "FIRE: 1 09:43:59 -409.792557 0.106247\n", + "FIRE: 2 09:43:59 -409.803467 0.068860\n", + "FIRE: 3 09:43:59 -409.810371 0.028382\n", + "CHGNet Si slab energy: -409.8103713989258\n", + " Step Time Energy fmax\n", + "FIRE: 0 09:43:59 -345.926094 0.255277\n", + "FIRE: 1 09:43:59 -345.937805 0.245573\n", + "FIRE: 2 09:44:00 -345.959969 0.230151\n", + "FIRE: 3 09:44:00 -345.990181 0.200199\n", + "FIRE: 4 09:44:00 -346.024323 0.149002\n", + "FIRE: 5 09:44:00 -346.059952 0.150131\n", + "FIRE: 6 09:44:00 -346.098709 0.165833\n", + "FIRE: 7 09:44:00 -346.141357 0.170950\n", + "FIRE: 8 09:44:00 -346.193161 0.155809\n", + "FIRE: 9 09:44:00 -346.253433 0.119266\n", + "FIRE: 10 09:44:00 -346.319084 0.101086\n", + "FIRE: 11 09:44:00 -346.387405 0.098362\n", + "FIRE: 12 09:44:00 -346.457977 0.077959\n", + "FIRE: 13 09:44:00 -346.520882 0.059487\n", + "FIRE: 14 09:44:00 -346.565819 0.042928\n", + "CHGNet Ge slab energy: -346.5658187866211\n" + ] + } + ], + "source": [ + "Si_slab = structures[Si_slab_idx].copy()\n", + "Si_slab.calc = chgnet\n", + "optimizer = FIRE(Si_slab)\n", + "optimizer.run(fmax=0.05, steps=100)\n", + "chgnet_si_slab_energy = Si_slab.get_potential_energy()\n", + "print(\"CHGNet Si slab energy: \", chgnet_si_slab_energy)\n", + "Ge_slab = structures[Ge_slab_idx].copy()\n", + "Ge_slab.calc = chgnet\n", + "optimizer = FIRE(Ge_slab)\n", + "optimizer.run(fmax=0.05, steps=100)\n", + "chgnet_ge_slab_energy = Ge_slab.get_potential_energy()\n", + "print(\"CHGNet Ge slab energy: \", chgnet_ge_slab_energy)" + ] + }, + { + "cell_type": "code", + "execution_count": 93, + "metadata": {}, + "outputs": [], + "source": [ + "for structure in structures:\n", + " structure.calc = mace\n", + "mace_energies = [structure.get_potential_energy() for structure in structures]\n", + "for structure in structures:\n", + " structure.calc = chgnet\n", + "chgnet_energies = [structure.get_potential_energy() for structure in structures]" + ] + }, + { + "cell_type": "code", + "execution_count": 94, + "metadata": {}, + "outputs": [], + "source": [ + "def get_energy_indices(dft_energies, energies):\n", + " indices = []\n", + " for value in energies:\n", + " diff = np.array(dft_energies) - value\n", + " if np.min(np.abs(diff)) > 0.01:\n", + " print(\"Warning: no close match found for value\", value)\n", + " else:\n", + " indices.append(np.argmin(np.abs(diff)))\n", + "\n", + " return indices" + ] + }, + { + "cell_type": "code", + "execution_count": 95, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "Aligned indices: [4, 47, 27]\n" + ] + } + ], + "source": [ + "# get index of the DFT energy closest the value \n", + "aligned_idx = [] # scf, rlx_isif2, rlx_isif3\n", + "energies = [ -776.38185986, -777.8058117, -790.5713552 ]\n", + "aligned_idx = get_energy_indices(dft_energies, energies)\n", + "print(\"Aligned indices: \", aligned_idx)" + ] + }, + { + "cell_type": "code", + "execution_count": 96, + "metadata": {}, + "outputs": [], + "source": [ + "energies = [ -776.0978782, -777.5722837, -790.5711185 ]\n", + "shift_0_idx = get_energy_indices(dft_energies, energies)\n", + "\n", + "energies = [ -751.1947494 ]\n", + "shift_1_idx = get_energy_indices(dft_energies, energies)\n", + "\n", + "energies = [ -765.9984379 ]\n", + "shift_2_idx = get_energy_indices(dft_energies, energies)\n", + "\n", + "energies = [ -770.698164 ]\n", + "shift_3_idx = get_energy_indices(dft_energies, energies)\n", + "\n", + "energies = [ -735.7029938 ]\n", + "shift_4_idx = get_energy_indices(dft_energies, energies)\n", + "\n", + "shift_idx_list = [shift_0_idx, shift_1_idx, shift_2_idx, shift_3_idx, shift_4_idx]" + ] + }, + { + "cell_type": "code", + "execution_count": 97, + "metadata": {}, + "outputs": [], + "source": [ + "energies = [ -777.6458466, -777.6890089, -790.4285479 ]\n", + "mace_0_idx = get_energy_indices(dft_energies, energies)\n", + "\n", + "energies = [ -777.5096264 ]\n", + "mace_1_idx = get_energy_indices(dft_energies, energies)\n", + "\n", + "energies = [ -763.614517 ]\n", + "chgnet_0_idx = get_energy_indices(dft_energies, energies)\n", + "\n", + "energies = [ -765.4603228 ]\n", + "chgnet_1_idx = get_energy_indices(dft_energies, energies)\n", + "\n", + "mace_idx_list = [mace_0_idx, mace_1_idx]\n", + "chgnet_idx_list = [chgnet_0_idx, chgnet_1_idx]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "DFT energy per area: -0.16140655563602477 MACE energy per area: -0.14771244415923873 CHGNet energy per area: -0.0465756599837699\n", + "-0.1614 & -0.1477 & -0.0466 \\\\\n", + "-161.41 & -147.71 & -46.58 \\\\\n", + "DFT energy per area: -0.1672137047401783 MACE energy per area: -0.15257074052581093 CHGNet energy per area: -0.05500353889485115\n", + "-0.1672 & -0.1526 & -0.0550 \\\\\n", + "-167.21 & -152.57 & -55.00 \\\\\n", + "DFT energy per area: -0.213384620196825 MACE energy per area: -0.18744368449228238 CHGNet energy per area: -0.10065716105369826\n", + "-0.2134 & -0.1874 & -0.1007 \\\\\n", + "-213.38 & -187.44 & -100.66 \\\\\n" + ] + } + ], + "source": [ + "for idx in aligned_idx:\n", + " area = np.linalg.norm(np.cross(structures[idx].get_cell()[0], structures[idx].get_cell()[1]))\n", + " dft_energy_per_area = (dft_energies[idx] - dft_si_slab_energy - dft_ge_slab_energy) / (2 * area)\n", + " mace_energy_per_area = (mace_energies[idx] - mace_si_slab_energy - mace_ge_slab_energy) / (2 * area)\n", + " chgnet_energy_per_area = (chgnet_energies[idx] - chgnet_si_slab_energy - chgnet_ge_slab_energy) / (2 * area)\n", + " print(\"DFT energy per area: \", dft_energy_per_area, \"MACE energy per area: \", mace_energy_per_area, \"CHGNet energy per area: \", chgnet_energy_per_area)\n", + " # print in latex table format\n", + " print(f\"{dft_energy_per_area:.4f} & {mace_energy_per_area:.4f} & {chgnet_energy_per_area:.4f} \\\\\\\\\")" + ] + }, + { + "cell_type": "code", + "execution_count": 99, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "DFT energy per area: -0.1602587213187105 MACE energy per area: -0.14410824650170034 CHGNet energy per area: -0.05307298505956199\n", + "-0.1603 & -0.1441 & -0.0531 \\\\\n", + "DFT energy per area: -0.16626309743556564 MACE energy per area: -0.1517461923755899 CHGNet energy per area: -0.05428793202495401\n", + "-0.1663 & -0.1517 & -0.0543 \\\\\n", + "DFT energy per area: -0.21341003188800628 MACE energy per area: -0.18746548327294843 CHGNet energy per area: -0.10067483207841572\n", + "-0.2134 & -0.1875 & -0.1007 \\\\\n", + "DFT energy per area: -0.058825553238277366 MACE energy per area: -0.04659927532120463 CHGNet energy per area: -0.004421661206529005\n", + "-0.0588 & -0.0466 & -0.0044 \\\\\n", + "DFT energy per area: -0.11911521801249442 MACE energy per area: -0.10244209087936111 CHGNet energy per area: -0.0347089529228182\n", + "-0.1191 & -0.1024 & -0.0347 \\\\\n", + "DFT energy per area: -0.13825540956519236 MACE energy per area: -0.12096596156316312 CHGNet energy per area: -0.04362125697943555\n", + "-0.1383 & -0.1210 & -0.0436 \\\\\n", + "DFT energy per area: 0.00426972711744333 MACE energy per area: 0.011429574735909888 CHGNet energy per area: 0.03139099801323866\n", + "0.0043 & 0.0114 & 0.0314 \\\\\n" + ] + } + ], + "source": [ + "for idx_list in shift_idx_list:\n", + " for idx in idx_list:\n", + " area = np.linalg.norm(np.cross(structures[idx].get_cell()[0], structures[idx].get_cell()[1]))\n", + " dft_energy_per_area = (dft_energies[idx] - dft_si_slab_energy - dft_ge_slab_energy) / (2 * area)\n", + " mace_energy_per_area = (mace_energies[idx] - mace_si_slab_energy - mace_ge_slab_energy) / (2 * area)\n", + " chgnet_energy_per_area = (chgnet_energies[idx] - chgnet_si_slab_energy - chgnet_ge_slab_energy) / (2 * area)\n", + " print(\"DFT energy per area: \", dft_energy_per_area, \"MACE energy per area: \", mace_energy_per_area, \"CHGNet energy per area: \", chgnet_energy_per_area)\n", + " # print in latex table format\n", + " print(f\"{dft_energy_per_area:.4f} & {mace_energy_per_area:.4f} & {chgnet_energy_per_area:.4f} \\\\\\\\\")" + ] + }, + { + "cell_type": "code", + "execution_count": 100, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "MACE structures:\n", + "DFT energy per area: -0.16655906180772645 MACE energy per area: -0.15302241492706253 CHGNet energy per area: -0.05796695301478559\n", + "-0.1666 & -0.1530 & -0.0580 \\\\\n", + "DFT energy per area: -0.16673835048363417 MACE energy per area: -0.15287624841746653 CHGNet energy per area: -0.058235732842167716\n", + "-0.1667 & -0.1529 & -0.0582 \\\\\n", + "DFT energy per area: -0.2128369895247581 MACE energy per area: -0.18749090325323242 CHGNet energy per area: -0.10293862829774943\n", + "-0.2128 & -0.1875 & -0.1029 \\\\\n", + "MACE structures:\n", + "DFT energy per area: -0.1660033138104249 MACE energy per area: -0.15258664980576694 CHGNet energy per area: -0.057503657381691095\n", + "-0.1660 & -0.1526 & -0.0575 \\\\\n", + "CHGNet structures:\n", + "DFT energy per area: -0.10941020376065742 MACE energy per area: -0.08863109586402676 CHGNet energy per area: -0.0628602995591474\n", + "-0.1094 & -0.0886 & -0.0629 \\\\\n", + "CHGNet structures:\n", + "DFT energy per area: -0.11692632599218512 MACE energy per area: -0.09668044578009104 CHGNet energy per area: -0.06285812446227684\n", + "-0.1169 & -0.0967 & -0.0629 \\\\\n" + ] + } + ], + "source": [ + "for idx_list in mace_idx_list:\n", + " print(\"MACE structures:\")\n", + " for idx in idx_list:\n", + " area = np.linalg.norm(np.cross(structures[idx].get_cell()[0], structures[idx].get_cell()[1]))\n", + " dft_energy_per_area = (dft_energies[idx] - dft_si_slab_energy - dft_ge_slab_energy) / (2 * area)\n", + " mace_energy_per_area = (mace_energies[idx] - mace_si_slab_energy - mace_ge_slab_energy) / (2 * area)\n", + " chgnet_energy_per_area = (chgnet_energies[idx] - chgnet_si_slab_energy - chgnet_ge_slab_energy) / (2 * area)\n", + " print(\"DFT energy per area: \", dft_energy_per_area, \"MACE energy per area: \", mace_energy_per_area, \"CHGNet energy per area: \", chgnet_energy_per_area)\n", + " # print in latex table format\n", + " print(f\"{dft_energy_per_area:.4f} & {mace_energy_per_area:.4f} & {chgnet_energy_per_area:.4f} \\\\\\\\\")\n", + "for idx_list in chgnet_idx_list:\n", + " print(\"CHGNet structures:\")\n", + " for idx in idx_list:\n", + " area = np.linalg.norm(np.cross(structures[idx].get_cell()[0], structures[idx].get_cell()[1]))\n", + " dft_energy_per_area = (dft_energies[idx] - dft_si_slab_energy - dft_ge_slab_energy) / (2 * area)\n", + " mace_energy_per_area = (mace_energies[idx] - mace_si_slab_energy - mace_ge_slab_energy) / (2 * area)\n", + " chgnet_energy_per_area = (chgnet_energies[idx] - chgnet_si_slab_energy - chgnet_ge_slab_energy) / (2 * area)\n", + " print(\"DFT energy per area: \", dft_energy_per_area, \"MACE energy per area: \", mace_energy_per_area, \"CHGNet energy per area: \", chgnet_energy_per_area)\n", + " # print in latex table format\n", + " print(f\"{dft_energy_per_area:.4f} & {mace_energy_per_area:.4f} & {chgnet_energy_per_area:.4f} \\\\\\\\\")" + ] + }, + { + "cell_type": "code", + "execution_count": 102, + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "-161.41 & -147.71 & -46.58 \\\\\n", + "-167.21 & -152.57 & -55.00 \\\\\n", + "-213.38 & -187.44 & -100.66 \\\\\n", + "-160.26 & -144.11 & -53.07 \\\\\n", + "-166.26 & -151.75 & -54.29 \\\\\n", + "-213.41 & -187.47 & -100.67 \\\\\n", + "-58.83 & -46.60 & -4.42 \\\\\n", + "-119.12 & -102.44 & -34.71 \\\\\n", + "-138.26 & -120.97 & -43.62 \\\\\n", + "4.27 & 11.43 & 31.39 \\\\\n", + "-166.56 & -153.02 & -57.97 \\\\\n", + "-166.74 & -152.88 & -58.24 \\\\\n", + "-212.84 & -187.49 & -102.94 \\\\\n", + "-166.00 & -152.59 & -57.50 \\\\\n", + "-109.41 & -88.63 & -62.86 \\\\\n", + "-116.93 & -96.68 & -62.86 \\\\\n" + ] + } + ], + "source": [ + "for idx in aligned_idx:\n", + " area = np.linalg.norm(np.cross(structures[idx].get_cell()[0], structures[idx].get_cell()[1]))\n", + " dft_energy_per_area = (dft_energies[idx] - dft_si_slab_energy - dft_ge_slab_energy) / (2 * area)\n", + " mace_energy_per_area = (mace_energies[idx] - mace_si_slab_energy - mace_ge_slab_energy) / (2 * area)\n", + " chgnet_energy_per_area = (chgnet_energies[idx] - chgnet_si_slab_energy - chgnet_ge_slab_energy) / (2 * area)\n", + " # print as meV per Angstrom^2\n", + " print(f\"{dft_energy_per_area * 1000:.2f} & {mace_energy_per_area * 1000:.2f} & {chgnet_energy_per_area * 1000:.2f} \\\\\\\\\")\n", + "for idx_list in shift_idx_list:\n", + " for idx in idx_list:\n", + " area = np.linalg.norm(np.cross(structures[idx].get_cell()[0], structures[idx].get_cell()[1]))\n", + " dft_energy_per_area = (dft_energies[idx] - dft_si_slab_energy - dft_ge_slab_energy) / (2 * area)\n", + " mace_energy_per_area = (mace_energies[idx] - mace_si_slab_energy - mace_ge_slab_energy) / (2 * area)\n", + " chgnet_energy_per_area = (chgnet_energies[idx] - chgnet_si_slab_energy - chgnet_ge_slab_energy) / (2 * area)\n", + " # print as meV per Angstrom^2\n", + " print(f\"{dft_energy_per_area * 1000:.2f} & {mace_energy_per_area * 1000:.2f} & {chgnet_energy_per_area * 1000:.2f} \\\\\\\\\")\n", + "for idx_list in mace_idx_list:\n", + " for idx in idx_list:\n", + " area = np.linalg.norm(np.cross(structures[idx].get_cell()[0], structures[idx].get_cell()[1]))\n", + " dft_energy_per_area = (dft_energies[idx] - dft_si_slab_energy - dft_ge_slab_energy) / (2 * area)\n", + " mace_energy_per_area = (mace_energies[idx] - mace_si_slab_energy - mace_ge_slab_energy) / (2 * area)\n", + " chgnet_energy_per_area = (chgnet_energies[idx] - chgnet_si_slab_energy - chgnet_ge_slab_energy) / (2 * area)\n", + " # print as meV per Angstrom^2\n", + " print(f\"{dft_energy_per_area * 1000:.2f} & {mace_energy_per_area * 1000:.2f} & {chgnet_energy_per_area * 1000:.2f} \\\\\\\\\")\n", + "for idx_list in chgnet_idx_list:\n", + " for idx in idx_list:\n", + " area = np.linalg.norm(np.cross(structures[idx].get_cell()[0], structures[idx].get_cell()[1]))\n", + " dft_energy_per_area = (dft_energies[idx] - dft_si_slab_energy - dft_ge_slab_energy) / (2 * area)\n", + " mace_energy_per_area = (mace_energies[idx] - mace_si_slab_energy - mace_ge_slab_energy) / (2 * area)\n", + " chgnet_energy_per_area = (chgnet_energies[idx] - chgnet_si_slab_energy - chgnet_ge_slab_energy) / (2 * area)\n", + " # print as meV per Angstrom^2\n", + " print(f\"{dft_energy_per_area * 1000:.2f} & {mace_energy_per_area * 1000:.2f} & {chgnet_energy_per_area * 1000:.2f} \\\\\\\\\")" + ] + }, + { + "cell_type": "code", + "execution_count": 104, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "" + ] + }, + "execution_count": 104, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "from ase.visualize import view\n", + "view(SiGe_abrupt)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "raffle_env", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.8" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/example/python_pkg/agox_runs/Si-Ge_run/agox_run.py b/example/python_pkg/agox_runs/Si-Ge_run/agox_run.py new file mode 100644 index 00000000..b49b5d58 --- /dev/null +++ b/example/python_pkg/agox_runs/Si-Ge_run/agox_run.py @@ -0,0 +1,191 @@ +import matplotlib + +matplotlib.use("Agg") + +from agox import AGOX +from agox.databases import Database +from agox.environments import Environment +from agox.evaluators import LocalOptimizationEvaluator +import shephex +from ase import build + +@shephex.chain() +def raffle_agox(index=42, void=0.1, rand=0.01, walk=0.25, grow=0.25, min=1.0): + + + # Using argparse if e.g. using array-jobs on Slurm to do several independent searches. + # from argparse import ArgumentParser + # parser = ArgumentParser() + # parser.add_argument('-i', '--run_idx', type=int, default=0) + # args = parser.parse_args() + + ############################################################################## + # System & generator settings: + ############################################################################## + + import numpy as np + from agox.generators.raffle import RaffleGenerator, bounds_to_confinement + # from mace.calculators import mace_mp + from agox.utils.replica_exchange.priors import get_prior + from ase.io import read + + ## Set seed and database-index + seed = index + database_index = index + np.random.seed(seed) + + ## Set up the MACE calculator + mace = get_prior("mace-mpa") + # calc_params = { 'model': '/FULL/PATH/TO/MODEL/FILE' } + # mace = mace_mp(**calc_params) + + ## Set up the method ratio dictionary and generate a unique ID + method_ratio = { + "void": void, + "rand": rand, + "walk": walk, + "grow": grow, + "min": min + } + method_id = "_".join(f"{k}{v:g}" for k, v in sorted(method_ratio.items())) + print("method ratio:", method_ratio) + print("method_id:", method_id) + + ## Set up the host structure (CHANGE THIS TO YOUR HOST STRUCTURE LOCATION) + template = read('${HOME}/DAGOX/DSiGe/host.traj') + template.calc = mace + template.set_pbc(True) + + ## Set up the reference energies for Si and Ge + Si_bulk = build.bulk("Si", crystalstructure="diamond", a=5.43) + Si_bulk.calc = mace + Si_reference_energy = Si_bulk.get_potential_energy() / len(Si_bulk) + Ge_bulk = build.bulk("Ge", crystalstructure="diamond", a=5.65) + Ge_bulk.calc = mace + Ge_reference_energy = Ge_bulk.get_potential_energy() / len(Ge_bulk) + + element_energies = {'Si': Si_reference_energy, 'Ge': Ge_reference_energy} + print("element reference energies:", element_energies) + + ## Set up the species to place in the host structure + species_to_place={'Si' : 16, 'Ge': 16} + symbols = "" + for key in species_to_place.keys(): + symbols += key + symbols += str(species_to_place[key]) + + ## Set up the bounding box for the confinement + confinement_corner, confinement_cell = bounds_to_confinement([[0, 0, 0.34], [1, 1, 0.52]],template) + + ## Set up the environment + environment = Environment( + template=template, + symbols=symbols, + confinement_cell=confinement_cell, + confinement_corner=confinement_corner, + fix_template = False, + ) + + ## Database + db_path = f"../db{database_index}_{method_id}.db" # From input argument! + database = Database(filename=db_path, order=5) + database.restore_to_memory() + + ## Set up the RaffleGenerator + generator = RaffleGenerator( + **environment.get_confinement(), + host=template, + database=database, + environment=environment, + species=species_to_place, + element_energies=element_energies, + transfer_data=[Si_bulk,Ge_bulk], + order=1, + width=[0.04, np.pi/160.0, np.pi/160.0], + kBT=0.2, + n_structures=5, + from_host=False, + sampler=None, + train=True, + seed=seed, + method_ratio = method_ratio + ) + + ############################################################################## + # Structural optimisation settings: + ############################################################################## + + ## Set up the structural optimisation evaluator (defaults to ASE's BFGS optimizer) + # from ase.optimize import FIRE # Uncomment to use FIRE instead of BFGS + evaluator = LocalOptimizationEvaluator( + mace, + # optimizer = FIRE, # Uncomment to use FIRE instead of BFGS + gets={"get_key": "candidates"}, + store_trajectory=False, + optimizer_run_kwargs={"fmax": 0.05, "steps": 200}, + order=3, + number_to_evaluate=5, + constraints=environment.get_constraints(), + fix_template = False, + ) + + ## Set up post-processors to filter the generated structures. + # This checks the minimum distance between atoms in the generated structures. + from agox.postprocessors.minimum_dist import MinimumDistPostProcess + c1 = 0.6 + c2 = 5 + minimum_dist = MinimumDistPostProcess( + c1=c1, + c2=c2, + order=1.5, + ) + minimum_dist2 = MinimumDistPostProcess( + c1=c1, + gets = {"get_key" : "evaluated_candidates"}, + sets = {"set_key" : "evaluated_candidates"}, + c2=c2, + order=3.5, + ) + + ############################################################################## + # Set up and run the AGOX search: + ############################################################################## + + ## Set up the AGOX search workflow + agox = AGOX(generator, minimum_dist, minimum_dist2, database, evaluator, seed=seed) + + ## Run the AGOX search for N_iterations + agox.run(N_iterations=40) + + + +if __name__ == "__main__": + + walkers = 16 + + ## Set up the experiments to run + # This is an example of how to set up a series of experiments with different + # method ratios and different seeds. + experiments = (raffle_agox(directory='method_ratio/'). + zip(void=[1.0, 0.1, 0.1]). + zip(rand=[0.1, 0.01, 0.1]). + zip(walk=[0.5, 0.25, 0.5]). + zip(grow=[0.5, 0.25, 0.5]). + zip(min =[1.0, 1.0, 1.0]). + permute(index=range(10)) + ) + + ## Uncomment for Slurm execution + executor = shephex.executor.SlurmExecutor.from_profile( + 'basic', + safety_check=False, + time="09:00:00", + ntasks_per_node=walkers, + cpus_per_task=8, + ) + + # ## Uncomment for local execution + # executor = shephex.executor.LocalExecutor() + + # Submit the experiments to the executor + executor.execute(experiments) diff --git a/example/python_pkg/agox_runs/Si-Ge_run/tidy.py b/example/python_pkg/agox_runs/Si-Ge_run/tidy.py new file mode 100644 index 00000000..838539dc --- /dev/null +++ b/example/python_pkg/agox_runs/Si-Ge_run/tidy.py @@ -0,0 +1,47 @@ +# This script tidies up the n-body database files by organizing them into subdirectories based on the number of bodies. +# By running this script, then the following agox line in the command line: +# agox analysis method_ratios/* +# you will get analysis of the success split up by the method ratios used in the generation of the structures. + +import os +import re +import shutil +from math import gcd +from functools import reduce + +src_dir = "method_ratio" +dst_base = "method_ratios" + +# Regex to match the filename pattern +pattern = re.compile( + r"^db(?P\d+)_dist_grow(?P[\d\.]+)_min(?P[\d\.]+)_rand(?P[\d\.]+)_void(?P[\d\.]+)_walk(?P[\d\.]+)\.db$" +) + +def float_str_to_int_ratios(values): + # Convert all to floats + floats = [float(v) for v in values] + scale = 1000 # To avoid float precision issues + ints = [round(f * scale) for f in floats] + divisor = reduce(gcd, ints) + return [i // divisor for i in ints] + +os.makedirs(dst_base, exist_ok=True) + +for fname in os.listdir(src_dir): + match = pattern.match(fname) + if match: + parts = match.groupdict() + ratios = float_str_to_int_ratios([ + parts["void"], parts["rand"], parts["walk"], parts["grow"], parts["min"] + ]) + # Assign to the appropriate method + v, r, w, g, m = ratios + # exit() + subdir_name = f"v{v}_r{r}_w{w}_g{g}_m{m}" + fname_new = f"db{parts['seed']}.db" #_{subdir_name}.db" + subdir_path = os.path.join(dst_base, subdir_name) + os.makedirs(subdir_path, exist_ok=True) + + src_path = os.path.join(src_dir, fname) + dst_path = os.path.join(subdir_path, fname_new) + shutil.copy2(src_path, dst_path) diff --git a/example/python_pkg/agox_runs/graphene_grain_boundary_run/agox_run.py b/example/python_pkg/agox_runs/graphene_grain_boundary_run/agox_run.py new file mode 100644 index 00000000..e666d55c --- /dev/null +++ b/example/python_pkg/agox_runs/graphene_grain_boundary_run/agox_run.py @@ -0,0 +1,195 @@ +import matplotlib + +matplotlib.use("Agg") + +from agox import AGOX +from agox.databases import Database +from agox.environments import Environment +from agox.evaluators import LocalOptimizationEvaluator +import shephex +from ase import build + +@shephex.chain() +def raffle_agox(index=42, void=0.1, rand=0.01, walk=0.25, grow=0.25, min=1.0): + + + # Using argparse if e.g. using array-jobs on Slurm to do several independent searches. + # from argparse import ArgumentParser + # parser = ArgumentParser() + # parser.add_argument('-i', '--run_idx', type=int, default=0) + # args = parser.parse_args() + + ############################################################################## + # System & generator settings: + ############################################################################## + + import numpy as np + from agox.generators.raffle import RaffleGenerator, bounds_to_confinement + # from mace.calculators import mace_mp + from agox.utils.replica_exchange.priors import get_prior + from ase.io import read + + ## Set seed and database-index + seed = index + database_index = index + np.random.seed(seed) + + ## Set up the MACE calculator + mace = get_prior("mace-mpa") + # calc_params = { 'model': '/FULL/PATH/TO/MODEL/FILE' } + # mace = mace_mp(**calc_params) + + ## Set up the method ratio dictionary and generate a unique ID + method_ratio = { + "void": void, + "rand": rand, + "walk": walk, + "grow": grow, + "min": min + } + # generate unique id from placement dict + method_id = "_".join(f"{k}{v:g}" for k, v in sorted(method_ratio.items())) + print("method ratio:", method_ratio) + print("method_id:", method_id) + + ## Set up the host structure (CHANGE THIS TO YOUR HOST STRUCTURE LOCATION) + template = read("${HOME}/DAGOX/Dgraphene_grain_boundary/POSCAR_host_gb") + template.calc = mace + template.set_pbc(True) + + graphene = read("${HOME}/DAGOX/Dgraphene_grain_boundary/POSCAR_graphene") + + ## Set up the reference energies for C and H + h2 = build.molecule("H2") + graphene.calc = mace + C_reference_energy = graphene.get_potential_energy() / len(graphene) + h2.calc = mace + H_reference_energy = h2.get_potential_energy() / len(h2) + element_energies = { + 'C': C_reference_energy, + 'H': H_reference_energy, + } + print("element reference energies:", element_energies) + + ## Set up the species to place in the host structure + species_to_place={'C' : 15} + symbols = "" + for key in species_to_place.keys(): + symbols += key + symbols += str(species_to_place[key]) + + ## Set up the bounding box for the confinement + confinement_corner, confinement_cell = bounds_to_confinement([[0.2, 0, 0.18], [0.3, 1, 0.33]],template) + + ## Set up the environment + environment = Environment( + template=template, + symbols=symbols, + confinement_cell=confinement_cell, + confinement_corner=confinement_corner, + fix_template = False, + ) + + # Database + db_path = f"../db{database_index}_{method_id}.db" # From input argument! + database = Database(filename=db_path, order=5) + database.restore_to_memory() + + ## Set up the RaffleGenerator + generator = RaffleGenerator( + **environment.get_confinement(), + host=template, + database=database, + environment=environment, + species=species_to_place, + element_energies=element_energies, + transfer_data=[graphene], + order=1, + width=[0.04, np.pi/160.0, np.pi/160.0], + kBT=0.2, + n_structures=5, + from_host=False, + sampler=None, + train=True, + seed=seed, + method_ratio = method_ratio + ) + + ############################################################################## + # Search Settings: + ############################################################################## + + ## Set up the structural optimisation evaluator (defaults to ASE's BFGS optimizer) + # from ase.optimize import FIRE # Uncomment to use FIRE instead of BFGS + evaluator = LocalOptimizationEvaluator( + mace, + # optimizer = FIRE, # Uncomment to use FIRE instead of BFGS + gets={"get_key": "candidates"}, + store_trajectory=False, + optimizer_run_kwargs={"fmax": 0.05, "steps": 200}, + order=3, + number_to_evaluate=5, + constraints=environment.get_constraints(), + fix_template = False, + ) + + ## Set up post-processors to filter the generated structures. + # This checks the minimum distance between atoms in the generated structures. + from agox.postprocessors.minimum_dist import MinimumDistPostProcess + c1 = 0.6 + c2 = 5 + minimum_dist = MinimumDistPostProcess( + c1=c1, + c2=c2, + order=1.5, + ) + minimum_dist2 = MinimumDistPostProcess( + c1=c1, + gets = {"get_key" : "evaluated_candidates"}, + sets = {"set_key" : "evaluated_candidates"}, + c2=c2, + order=3.5, + ) + + ############################################################################## + # Let get the show running! + ############################################################################## + + ## Set up the AGOX search workflow + agox = AGOX(generator, minimum_dist, minimum_dist2, database, evaluator, seed=seed) + + ## Run the AGOX search for N_iterations + agox.run(N_iterations=40) + + + +if __name__ == "__main__": + + walkers = 16 + + ## Set up the experiments to run + # This is an example of how to set up a series of experiments with different + # method ratios and different seeds. + experiments = (raffle_agox(directory='method_ratio/'). + zip(void=[1.0, 0.1, 0.0, 0.1]). + zip(rand=[0.1, 0.01, 1.0, 0.0]). + zip(walk=[0.5, 0.25, 0.0, 0.5]). + zip(grow=[0.5, 0.25, 0.0, 0.5]). + zip(min =[1.0, 1.0, 0.0, 1.0]). + permute(index=range(10)) + ) + + ## Uncomment for Slurm execution + executor = shephex.executor.SlurmExecutor.from_config( + "basic.json", + safety_check=False, + mem_per_cpu='1024', + time="1-00:00:00", + ntasks_per_node=walkers + ) + + # ## Uncomment for local execution + # executor = shephex.executor.LocalExecutor() + + # Submit the experiments to the executor + executor.execute(experiments) diff --git a/example/python_pkg/agox_runs/graphene_grain_boundary_run/tidy.py b/example/python_pkg/agox_runs/graphene_grain_boundary_run/tidy.py new file mode 100644 index 00000000..4bad3efc --- /dev/null +++ b/example/python_pkg/agox_runs/graphene_grain_boundary_run/tidy.py @@ -0,0 +1,47 @@ +# This script tidies up the n-body database files by organizing them into subdirectories based on the number of bodies. +# By running this script, then the following agox line in the command line: +# agox analysis method_ratios/* +# you will get analysis of the success split up by the method ratios used in the generation of the structures. + +import os +import re +import shutil +from math import gcd +from functools import reduce + +src_dir = "method_ratio" +dst_base = "method_ratios" + +# Regex to match the filename pattern +pattern = re.compile( + r"^db(?P\d+)_grow(?P[\d\.]+)_min(?P[\d\.]+)_rand(?P[\d\.]+)_void(?P[\d\.]+)_walk(?P[\d\.]+)\.db$" +) + +def float_str_to_int_ratios(values): + # Convert all to floats + floats = [float(v) for v in values] + scale = 1000 # To avoid float precision issues + ints = [round(f * scale) for f in floats] + divisor = reduce(gcd, ints) + return [i // divisor for i in ints] + +os.makedirs(dst_base, exist_ok=True) + +for fname in os.listdir(src_dir): + match = pattern.match(fname) + if match: + parts = match.groupdict() + ratios = float_str_to_int_ratios([ + parts["void"], parts["rand"], parts["walk"], parts["grow"], parts["min"] + ]) + # Assign to the appropriate method + v, r, w, g, m = ratios + # exit() + subdir_name = f"v{v}_r{r}_w{w}_g{g}_m{m}" + fname_new = f"db{parts['seed']}.db" #_{subdir_name}.db" + subdir_path = os.path.join(dst_base, subdir_name) + os.makedirs(subdir_path, exist_ok=True) + + src_path = os.path.join(src_dir, fname) + dst_path = os.path.join(subdir_path, fname_new) + shutil.copy2(src_path, dst_path) diff --git a/example/python_pkg/agox_runs/n-body_run/agox_run.py b/example/python_pkg/agox_runs/n-body_run/agox_run.py new file mode 100644 index 00000000..886df741 --- /dev/null +++ b/example/python_pkg/agox_runs/n-body_run/agox_run.py @@ -0,0 +1,185 @@ +import matplotlib + +matplotlib.use("Agg") + +import numpy as np +from ase import Atoms +from ase.optimize import BFGS + +from agox import AGOX +from agox.databases import Database +from agox.environments import Environment +from agox.evaluators import LocalOptimizationEvaluator +from agox.generators import RattleGenerator +from agox.models.descriptors import SOAP +from agox.models.GPR import SparseGPR +from agox.models.GPR.kernels import RBF +from agox.models.GPR.kernels import Constant as C +from agox.postprocessors.ray_relax import ParallelRelaxPostprocess +from agox.samplers import MetropolisSampler +import shephex +from ase import build + +@shephex.chain() +def raffle_agox(train=True, n_dist=4, index=42): + # Manually set seed and database-index + seed = index + database_index = index + np.random.seed(seed) + + # Using argparse if e.g. using array-jobs on Slurm to do several independent searches. + # from argparse import ArgumentParser + # parser = ArgumentParser() + # parser.add_argument('-i', '--run_idx', type=int, default=0) + # args = parser.parse_args() + + # seed = args.run_idx + # database_index = args.run_idx + + ############################################################################## + # System & general settings: + ############################################################################## + + from ase import Atoms + from ase.io import write + from ase.calculators.singlepoint import SinglePointCalculator + from agox.generators.raffle import RaffleGenerator, bounds_to_confinement + from mace.calculators import mace_mp + from agox.utils.replica_exchange.priors import get_prior + + chg = get_prior("chg") + mace = get_prior("mace") + + from ase.build import bulk + from ase.io import write, read + + from ase.build import bulk + from ase.io import write + cell = np.eye(3) * 10 + template = bulk('C', crystalstructure="diamond", orthorhombic=True) + template=template.repeat((2,2,4)) + template.calc = mace + template_copy = template.copy() + + C_reference_energy = template.get_potential_energy() / len(template) + + indices = 0 + + for i in range(len(template))[::-1]: + if template[i].position[2] < template.cell[2][2]/2: + del template[i] + indices += 1 + + #for i in range(len(template))[::-1]: + # if i > 4: + # del template[i] + # indices += 1 + #write("template.traj", template) + print(indices) + + confinement_corner, confinement_cell = bounds_to_confinement([[0, 0, 0.0], [1, 1, 1]],template) + + element_energies = {'C': C_reference_energy} + species_to_place={"C" : indices} + + symbols = "" + for key in species_to_place.keys(): + symbols += key + symbols += str(species_to_place[key]) + + environment = Environment( + template=template, + symbols=symbols, + confinement_cell=confinement_cell, + confinement_corner=confinement_corner, + ) + print("Environment: Setup") + # Database + db_path = f"../db{database_index}_dist_{n_dist}.db" # From input argument! + database = Database(filename=db_path, order=5) + database.restore_to_memory() + + + generator = RaffleGenerator(**environment.get_confinement(), + host=template, + database=database, + environment=environment, + species=species_to_place, + element_energies=element_energies, + transfer_data=[template_copy], + order=1, + n_dist=n_dist, + n_structures=1, + sampler=None, + train=train, + seed=seed, + gen_params = {"void": 0.0, "rand": 0.1, "walk": 0.25, "grow": 0.25, "min": 1.0}) + + ############################################################################## + # Search Settings: + ############################################################################## + + # Number of steps is very low - should be set higher for a real search! + #relaxer = ParallelRelaxPostprocess(mace, + # optimizer=BFGS, + # order=2, + # optimizer_run_kwargs={"steps": 100, "fmax": 0.05}, + # fix_template=True) + + + # With the model pre-relax we dont want to take many steps in the real potential! + # As we are training the model all the data is saved with the store_trajectory argument. + evaluator = LocalOptimizationEvaluator( + mace, + gets={"get_key": "candidates"}, + store_trajectory=False, + optimizer_run_kwargs={"fmax": 0.05, "steps": 100}, + order=3, + number_to_evaluate=1, + constraints=environment.get_constraints(), + fix_template = True, + ) + from agox.postprocessors.minimum_dist import MinimumDistPostProcess + + c1 = 0.7 + c2 = 3 + minimum_dist = MinimumDistPostProcess( + c1=c1, + c2=c2, + order=1.5, + ) + minimum_dist2 = MinimumDistPostProcess( + c1=0.9, + gets = {"get_key" : "evaluated_candidates"}, + sets = {"set_key" : "evaluated_candidates"}, + c2=c2, + order=3.5, + ) + + ############################################################################## + # Let get the show running! + ############################################################################## + + agox = AGOX(generator, minimum_dist, minimum_dist2, database, evaluator, seed=seed) + + agox.run(N_iterations=1000) + +if __name__ == "__main__": + + walkers = 10 + + experiments = (raffle_agox(directory='n-body/'). + zip(train=[True]). + permute(index=range(50)). + permute(n_dist=[2,3,4])) + + executor = shephex.executor.SlurmExecutor(ntasks=walkers, nodes=1, + time='1-00:00:00', + mem_per_cpu='10G', + partition='q48,q40,q36', + job_name="AGOX-RAFFLE", + directory="submission", + safety_check = False, + scratch=False) + + executor.execute(experiments) diff --git a/example/python_pkg/agox_runs/n-body_run/tidy.py b/example/python_pkg/agox_runs/n-body_run/tidy.py new file mode 100644 index 00000000..f0fe00c0 --- /dev/null +++ b/example/python_pkg/agox_runs/n-body_run/tidy.py @@ -0,0 +1,33 @@ +# This script tidies up the n-body database files by organizing them into subdirectories based on the number of bodies. +# By running this script, then the following agox line in the command line: +# agox analysis n-bodies/* +# you will get analysis of the n-body successes split up by the number of contributing n-body distribution functions. + +import os +import re +import shutil +from math import gcd +from functools import reduce + +src_dir = "n-body" +dst_base = "n-bodies" + +# Regex to match the filename pattern +pattern = re.compile( + r"^db(?P\d+)_dist_(?P[\d\.]+)\.db$" +) + +os.makedirs(dst_base, exist_ok=True) + +for fname in os.listdir(src_dir): + match = pattern.match(fname) + if match: + parts = match.groupdict() + subdir_name = f"{parts['nbody']}-body" + fname_new = f"db{parts['seed']}.db" #_{subdir_name}.db" + subdir_path = os.path.join(dst_base, subdir_name) + os.makedirs(subdir_path, exist_ok=True) + + src_path = os.path.join(src_dir, fname) + dst_path = os.path.join(subdir_path, fname_new) + shutil.copy2(src_path, dst_path) diff --git a/example/python_pkg/benchmarks/create_gdfs.py b/example/python_pkg/benchmarks/create_gdfs.py index 97b2d495..d0be3b08 100644 --- a/example/python_pkg/benchmarks/create_gdfs.py +++ b/example/python_pkg/benchmarks/create_gdfs.py @@ -1,4 +1,9 @@ import os +nthreads = 1 +os.environ["OMP_NUM_THREADS"] = str(nthreads) +os.environ["OPENBLAS_NUM_THREADS"] = str(nthreads) +os.environ["MKL_NUM_THREADS"] = str(nthreads) + import glob from raffle.generator import raffle_generator import pytest diff --git a/example/python_pkg/benchmarks/cutoff_max.py b/example/python_pkg/benchmarks/cutoff_max.py index fa2aa35b..e20120d1 100644 --- a/example/python_pkg/benchmarks/cutoff_max.py +++ b/example/python_pkg/benchmarks/cutoff_max.py @@ -1,4 +1,9 @@ import os +nthreads = 1 +os.environ["OMP_NUM_THREADS"] = str(nthreads) +os.environ["OPENBLAS_NUM_THREADS"] = str(nthreads) +os.environ["MKL_NUM_THREADS"] = str(nthreads) + import pytest import time import numpy as np diff --git a/example/python_pkg/benchmarks/min_placement.py b/example/python_pkg/benchmarks/min_placement.py index 29beefcd..fcd607ad 100644 --- a/example/python_pkg/benchmarks/min_placement.py +++ b/example/python_pkg/benchmarks/min_placement.py @@ -1,3 +1,9 @@ +import os +nthreads = 1 +os.environ["OMP_NUM_THREADS"] = str(nthreads) +os.environ["OPENBLAS_NUM_THREADS"] = str(nthreads) +os.environ["MKL_NUM_THREADS"] = str(nthreads) + import pytest import time import numpy as np diff --git a/example/python_pkg/benchmarks/placement_methods.py b/example/python_pkg/benchmarks/placement_methods.py index 34bb4631..df902192 100644 --- a/example/python_pkg/benchmarks/placement_methods.py +++ b/example/python_pkg/benchmarks/placement_methods.py @@ -1,3 +1,9 @@ +import os +nthreads = 1 +os.environ["OMP_NUM_THREADS"] = str(nthreads) +os.environ["OPENBLAS_NUM_THREADS"] = str(nthreads) +os.environ["MKL_NUM_THREADS"] = str(nthreads) + import pytest import time import numpy as np diff --git a/example/python_pkg/benchmarks/plot_benchmarks.ipynb b/example/python_pkg/benchmarks/plot_benchmarks.ipynb index a6fcbd16..dd994f75 100644 --- a/example/python_pkg/benchmarks/plot_benchmarks.ipynb +++ b/example/python_pkg/benchmarks/plot_benchmarks.ipynb @@ -35,7 +35,14 @@ "outputs": [], "source": [ "import glob\n", - "files = glob.glob(\".benchmarks/*/*_*.json\")\n", + "single_thread = False\n", + "if single_thread:\n", + " prefix = \".\"\n", + " suffix = \"\"\n", + "else:\n", + " prefix = \"\"\n", + " suffix = \"_8threads\"\n", + "files = glob.glob(prefix+\"benchmarks\"+suffix+\"/*/*_*.json\")\n", "\n", "data_combined = []\n", "for file in files:\n", @@ -208,7 +215,7 @@ "plt.gca().set_aspect(1.0/plt.gca().get_data_ratio(), adjustable='box')\n", "fig.show()\n", "\n", - "plt.savefig('benchmark_cutoff_max_database.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')" + "plt.savefig('benchmark_cutoff_max_database'+suffix+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')" ] }, { @@ -259,7 +266,7 @@ "plt.gca().set_aspect(1.0/plt.gca().get_data_ratio(), adjustable='box')\n", "fig.show()\n", "\n", - "plt.savefig('benchmark_cutoff_max_evaluator.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')" + "plt.savefig('benchmark_cutoff_max_evaluator'+suffix+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')" ] }, { @@ -324,7 +331,7 @@ "plt.gca().set_aspect(1.0/plt.gca().get_data_ratio(), adjustable='box')\n", "fig.show()\n", "\n", - "plt.savefig('benchmark_min_placement.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')" + "plt.savefig('benchmark_min_placement'+suffix+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')" ] }, { @@ -379,11 +386,11 @@ " loc = 'upper right'\n", " elif method in ['rand', 'walk', 'grow']:\n", " loc = 'center right'\n", - " plt.ylim(0.3, 0.52)\n", - " plt.gca().yaxis.set_major_locator(MultipleLocator(0.05))\n", - " plt.gca().yaxis.set_minor_locator(AutoMinorLocator(2))\n", - " if method == 'void':\n", - " plt.ylim(0.1, 10)\n", + " # plt.ylim(0.3, 0.52)\n", + " # plt.gca().yaxis.set_major_locator(MultipleLocator(0.05))\n", + " # plt.gca().yaxis.set_minor_locator(AutoMinorLocator(2))\n", + "# if method == 'void':\n", + "# plt.ylim(0.1, 10)\n", "\n", "\n", " plt.ylabel(\"Median execution time (ms)\", fontsize=25)\n", @@ -393,7 +400,7 @@ " plt.gca().set_aspect(1.0/plt.gca().get_data_ratio(), adjustable='box')\n", " fig.show()\n", "\n", - " plt.savefig('benchmark_placement_method_'+method+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')" + " plt.savefig('benchmark_placement_method_'+method+suffix+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')" ] }, { @@ -452,6 +459,11 @@ " for brand, time_data in times.items():\n", " time_data = sorted(time_data, key=lambda x: x[0])\n", " x, y = zip(*time_data)\n", + " print(x)\n", + " if 20000 < x[-2] < 35000:\n", + " # drop the x and y values for the the second to last point\n", + " x = x[:-2] + (x[-1],)\n", + " y = y[:-2] + (y[-1],)\n", " plt.plot(x, [val * 1 for val in y], marker='o', linestyle='--', label=brand)\n", "\n", " ymin, ymax = ax.get_ylim()\n", @@ -466,7 +478,7 @@ " ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", "\n", " if column == \"avg_num_atoms\":\n", - " ax.set_ylim([-1,32])\n", + " ax.set_ylim([-1,40])\n", "\n", " plt.tick_params(axis='x', labelbottom=True, top=True, labelsize=20)\n", " plt.tick_params(axis='y', labelbottom=True, right=True, labelsize=20)\n", @@ -485,7 +497,7 @@ " # plt.grid(axis=\"y\", linestyle=\"--\", alpha=0.7)\n", " plt.gca().set_aspect(1.0/plt.gca().get_data_ratio(), adjustable='box')\n", "\n", - " plt.savefig(f'benchmark_distributions_{column}.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')\n", + " plt.savefig(f'benchmark_distributions_{column}{suffix}.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')\n", " print(row['kBT'], row['width_2-body'], row['width_3-body'], row['width_4-body'], row['avg_num_atoms'])" ] }, diff --git a/example/python_pkg/graphene_grain_boundary_learn/DRAFFLE/DOutput/energies_rlxd_seed0.txt b/example/python_pkg/graphene_grain_boundary_learn/DRAFFLE/DOutput/energies_rlxd_seed0.txt new file mode 100644 index 00000000..b68e1828 --- /dev/null +++ b/example/python_pkg/graphene_grain_boundary_learn/DRAFFLE/DOutput/energies_rlxd_seed0.txt @@ -0,0 +1,200 @@ +0 -8.211248125348773 +1 -8.247877938406807 +2 -8.240167890276227 +3 -8.272537231445312 +4 -8.26778084891183 +5 -8.274442400251116 +6 -8.205156598772321 +7 -8.309427533830915 +8 -8.269962855747767 +9 -8.321962629045759 +10 -8.16106196812221 +11 -8.248237609863281 +12 -8.22842298235212 +13 -8.255468096051898 +14 -8.22046879359654 +15 -8.3349609375 +16 -8.230675833565849 +17 -8.256348746163505 +18 -8.308816092354911 +19 -8.258354187011719 +20 -8.237540108816964 +21 -8.214141845703125 +22 -8.244052342006139 +23 -8.248937334333148 +24 -8.229042053222656 +25 -8.309744698660714 +26 -8.313058035714286 +27 -8.219387599400111 +28 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a/example/python_pkg/graphene_grain_boundary_learn/DRAFFLE/agox_run.py b/example/python_pkg/graphene_grain_boundary_learn/DRAFFLE/agox_run.py new file mode 100644 index 00000000..163b56eb --- /dev/null +++ b/example/python_pkg/graphene_grain_boundary_learn/DRAFFLE/agox_run.py @@ -0,0 +1,154 @@ +import matplotlib + +matplotlib.use("Agg") + +import numpy as np +from ase import Atoms +from ase.optimize import BFGS + +from agox import AGOX +from agox.databases import Database +from agox.environments import Environment +from agox.evaluators import LocalOptimizationEvaluator +from agox.generators import RattleGenerator +from agox.models.descriptors import SOAP +from agox.models.GPR import SparseGPR +from agox.models.GPR.kernels import RBF +from agox.models.GPR.kernels import Constant as C +from agox.postprocessors.ray_relax import ParallelRelaxPostprocess +from agox.samplers import MetropolisSampler +import shephex +from ase import build + +@shephex.chain() +def raffle_agox(train=True, method="raffle", index=42): + # Manually set seed and database-index + seed = index + database_index = index + np.random.seed(seed) + + # Using argparse if e.g. using array-jobs on Slurm to do several independent searches. + # from argparse import ArgumentParser + # parser = ArgumentParser() + # parser.add_argument('-i', '--run_idx', type=int, default=0) + # args = parser.parse_args() + + # seed = args.run_idx + # database_index = args.run_idx + + ############################################################################## + # System & general settings: + ############################################################################## + + from ase import Atoms + from ase.io import write + from ase.calculators.singlepoint import SinglePointCalculator + from agox.generators.raffle import RaffleGenerator, bounds_to_confinement + from mace.calculators import mace_mp + from agox.utils.replica_exchange.priors import get_prior + + chg = get_prior("chg") + mace = get_prior("mace") + + from ase.build import bulk + from ase.io import write, read + + template = read("/home/pitfield/RAFFLE/example/python_pkg/graphene_grain_boundary_learn/POSCAR_host_gb") + + graphene = read("/home/pitfield/RAFFLE/example/python_pkg/graphene_grain_boundary_learn/POSCAR_graphene") + + h2 = build.molecule("H2") + graphene.calc = mace + C_reference_energy = graphene.get_potential_energy() / len(graphene) + h2.calc = mace + H_reference_energy = h2.get_potential_energy() / len(h2) + element_energies = { + 'C': C_reference_energy, + 'H': H_reference_energy, + } + + bounds = [[0.20, 0, 0.18], [0.30, 1, 0.33]] + confinement_corner, confinement_cell = bounds_to_confinement(bounds, template) + + print(template, confinement_cell, confinement_corner) + + environment = Environment( + template=template, + symbols="C15", + confinement_cell=confinement_cell, + confinement_corner=confinement_corner, + ) + print("Environment: Setup") + # Database + db_path = "../db{}.db".format(database_index) # From input argument! + database = Database(filename=db_path, order=5) + sampler = MetropolisSampler(temperature=0.25, order=4) + + if method == "raffle": + generator = RaffleGenerator(**environment.get_confinement(), + host=template, + database=database, + environment=environment, + element_energies=element_energies, + order=1, + sampler=None, + train=train, + gen_params = {"void": 0.1, "rand": 0.01, "walk": 0.25, "grow": 0.25, "min": 1.0}) + elif method == "rattle": + if train == "true": exit() + generator = RattleGenerator(**environment.get_confinement(), sampler=sampler, environment=environment, order=1) + + print("Generator: Setup") + ############################################################################## + # Search Settings: + ############################################################################## + + # Number of steps is very low - should be set higher for a real search! + relaxer = ParallelRelaxPostprocess(mace, optimizer=BFGS, order=2, optimizer_run_kwargs={"steps": 100, "fmax": 0.05}) + + + # With the model pre-relax we dont want to take many steps in the real potential! + # As we are training the model all the data is saved with the store_trajectory argument. + evaluator = LocalOptimizationEvaluator( + mace, + gets={"get_key": "candidates"}, + store_trajectory=False, + optimizer_run_kwargs={"fmax": 0.05, "steps": 0}, + order=3, + constraints=environment.get_constraints(), + ) + from agox.postprocessors.minimum_dist import MinimumDistPostProcess + + c1 = 0.8 + c2 = 3 + minimum_dist = MinimumDistPostProcess( + c1=c1, + c2=c2, + order=2.5, + ) + ############################################################################## + # Let get the show running! + ############################################################################## + + agox = AGOX(generator, minimum_dist, database, evaluator, relaxer, sampler, seed=seed) + + agox.run(N_iterations=1000) + +if __name__ == "__main__": + + walkers = 20 + + experiments = (raffle_agox(directory='raffle/'). + zip(train=[True], method=["raffle"]). + permute(index=range(25))) + + executor = shephex.executor.SlurmExecutor(ntasks=walkers, nodes=1, + time='0-03:00:00', + mem_per_cpu='2G', + partition='q48,q40,q36,q28', + job_name="AGOX-RAFFLE", + directory="submission", + safety_check = False, + scratch=False) + + executor.execute(experiments) \ No newline at end of file diff --git a/example/python_pkg/graphene_grain_boundary_learn/DRAFFLE/learn.py b/example/python_pkg/graphene_grain_boundary_learn/DRAFFLE/learn.py new file mode 100644 index 00000000..c62165a9 --- /dev/null +++ b/example/python_pkg/graphene_grain_boundary_learn/DRAFFLE/learn.py @@ -0,0 +1,271 @@ +from mace.calculators import mace_mp +from chgnet.model import CHGNetCalculator +from ase.calculators.singlepoint import SinglePointCalculator +from raffle.generator import raffle_generator +from ase import build +from ase.optimize import FIRE +from ase.io import read, write +import numpy as np +import os +from joblib import Parallel, delayed +from ase.constraints import FixAtoms +from pathlib import Path + +script_dir = Path(__file__).resolve().parent + +import logging +logging.basicConfig(level=logging.DEBUG) + +# Function to relax a structure +def process_structure(i, atoms, num_structures_old, calc_params, optimise_structure, iteration, calc): + # Check if the structure has already been processed + if i < num_structures_old: + return None, None, None + + # calc = Vasp(**calc_params, label=f"struct{i}", directory=f"iteration{iteration}/struct{i}/", txt=f"stdout{i}.o") + inew = i - num_structures_old + atoms.calc = calc + + # Calculate and save the initial energy per atom + energy_unrlxd = atoms.get_potential_energy() / len(atoms) + print(f"Initial energy per atom: {energy_unrlxd}") + + # Optimise the structure if requested + if optimise_structure: + optimizer = FIRE(atoms, trajectory = f"traje{inew}.traj", logfile=f"optimisation{inew}.log") + try: + optimizer.run(fmax=0.05, steps=100) + except Exception as e: + print(f"Optimisation failed: {e}") + return None, None, None + + # Save the optimised structure and its energy per atom + energy_rlxd = atoms.get_potential_energy() / len(atoms) + + # Get the distance matrix + distances = atoms.get_all_distances(mic=True) + + # Set self-distances (diagonal entries) to infinity to ignore them + np.fill_diagonal(distances, np.inf) + + # Check if the minimum non-self distance is below 1.5 + if distances.min() < 1.0: + print(f"Distance too small: {atoms.get_all_distances(mic=True).min()}") + return None, None, None + + if abs(energy_rlxd - energy_unrlxd) > 10.0: + print(f"Energy difference too large: {energy_rlxd} vs {energy_unrlxd}") + return None, None, None + + return atoms, energy_unrlxd, energy_rlxd + + +if __name__ == "__main__": + + # check if mace file exists + if not os.path.exists(script_dir / ".." / ".." / "mace-mpa-0-medium.model"): + print("MACE-MPA-0 model file not found. Please download the model from the MACE website.") + print("https://github.com/ACEsuit/mace-foundations/releases/tag/mace_mpa_0") + exit(1) + + # set up the calculator + # calc_params = {} + # calc = CHGNetCalculator() + calc_params = { 'model': script_dir/ ".." / ".." / "mace-mpa-0-medium.model" } + calc = mace_mp(**calc_params) + + # set up the hosts + hosts = [] + host = read(script_dir / ".." / "POSCAR_host_gb") + hosts.append(host) + + # set the parameters for the generator + generator = raffle_generator() + generator.distributions.set_history_len(10) + graphene = read(script_dir / ".." / "POSCAR_graphene") + h2 = build.molecule("H2") + graphene.calc = calc + C_reference_energy = graphene.get_potential_energy() / len(graphene) + h2.calc = calc + H_reference_energy = h2.get_potential_energy() / len(h2) + generator.distributions.set_element_energies( + { + 'C': C_reference_energy, + 'H': H_reference_energy, + } + ) + + # set energy scale + generator.distributions.set_kBT(0.2) + + # set the distribution function widths (2-body, 3-body, 4-body) + generator.distributions.set_width([0.04, np.pi/160.0, np.pi/160.0]) + + # set the initial database + initial_database = [graphene] + generator.distributions.create(initial_database, deallocate_systems=False) + + # set the parameters for the generator + seed = 0 + + # check if the energies file exists, if not create it + energies_rlxd_filename = f"energies_rlxd_seed{seed}.txt" + energies_unrlxd_filename = f"energies_unrlxd_seed{seed}.txt" + + if os.path.exists(energies_rlxd_filename): + with open(energies_rlxd_filename, "w") as energy_file: + pass + else: + open(energies_rlxd_filename, "w").close() + + if os.path.exists(energies_unrlxd_filename): + with open(energies_unrlxd_filename, "w") as energy_file: + pass + else: + open(energies_unrlxd_filename, "w").close() + + # initialise the number of structures generated + iter = -1 + unrlxd_structures = [] + rlxd_structures = [] + num_structures_old = 0 + optimise_structure = True + converged = False + generator.init_seed(put=seed) + # start the iterations, loop over the hosts, then repeat the process X times + for ival in range(40): + if converged: + print("Converged") + break + for host in hosts: + print("setting host") + generator.set_host(host) + generator.set_bounds([[0.20, 0, 0.18], [0.30, 1, 0.33]]) + + iter += 1 + print(f"Iteration {iter}") + + # generate the structures + generator.generate( + num_structures = 5, + stoichiometry = { 'C': 15 }, + method_ratio = {"void": 0.1, "rand": 0.01, "walk": 0.25, "grow": 0.25, "min": 1.0}, + verbose = 0, + ) + + # print the number of structures generated + print("Total number of structures generated: ", generator.num_structures) + generated_structures = generator.get_structures(calc) + num_structures_new = len(generated_structures) + + # check if directory iteration[iter] exists, if not create it + iterdir = f"iteration{iter}/" + if not os.path.exists(iterdir): + os.makedirs(iterdir) + generator.print_settings(iterdir+"generator_settings.txt") + + # set up list of energies + energy_unrlxd = np.zeros(num_structures_new - num_structures_old) + energy_rlxd = np.zeros(num_structures_new - num_structures_old) + for i in range(num_structures_new - num_structures_old): + write(iterdir+f"POSCAR_unrlxd_{i}", generated_structures[num_structures_old + i]) + print(f"Structure {i} energy per atom: {generated_structures[num_structures_old + i].get_potential_energy() / len(generated_structures[num_structures_old + i])}") + # print(f"Structure {i} energy per unit area: {( generated_structures[num_structures_old + i].get_potential_energy() - Si_slab.get_potential_energy() - Ge_slab.get_potential_energy() ) / (2 * ( cell[0, 0] * cell[1, 1] ) )}") + # fix all hydrogen atoms to stop them from moving + c = FixAtoms(indices=[atom.index for atom in generated_structures[num_structures_old + i] if atom.symbol == 'H']) + generated_structures[num_structures_old + i].set_constraint(c) + unrlxd_structures.append(generated_structures[num_structures_old + i].copy()) + unrlxd_structures[-1].calc = SinglePointCalculator( + generated_structures[num_structures_old + i], + energy=generated_structures[num_structures_old + i].get_potential_energy(), + forces=generated_structures[num_structures_old + i].get_forces() + ) + + # Start parallel execution + print("Starting parallel execution") + results = Parallel(n_jobs=5)( + delayed(process_structure)(i, generated_structures[i].copy(), num_structures_old, calc_params, optimise_structure, iteration=seed, calc=calc) + for i in range(num_structures_old, num_structures_new) + ) + + # Wait for all futures to complete + for j, result in enumerate(results): + generated_structures[num_structures_old + j], energy_unrlxd[j], energy_rlxd[j] = result + if generated_structures[num_structures_old + j] is None: + print("Structure failed the checks") + continue + rlxd_structures.append(generated_structures[num_structures_old + j].copy()) + rlxd_structures[-1].calc = SinglePointCalculator( + generated_structures[j+num_structures_old], + energy=generated_structures[num_structures_old + j].get_potential_energy(), + forces=generated_structures[num_structures_old + j].get_forces() + ) + print("All futures completed") + + # Remove structures that failed the checks + for j, atoms in reversed(list(enumerate(generated_structures))): + if j < num_structures_old: + continue + if atoms is None: + energy_unrlxd = np.delete(energy_unrlxd, j-num_structures_old) + energy_rlxd = np.delete(energy_rlxd, j-num_structures_old) + del generated_structures[j] + del unrlxd_structures[j] + del rlxd_structures[j] + generator.remove_structure(j) + num_structures_new = len(generated_structures) + + # write the structures to files + for i in range(num_structures_new - num_structures_old): + write(iterdir+f"POSCAR_{i}", generated_structures[num_structures_old + i]) + print(f"Structure {i} energy per atom: {energy_rlxd[i]}") + # append energy per atom to the 'energies_unrlxd_filename' file + with open(energies_unrlxd_filename, "a") as energy_file: + energy_file.write(f"{i+num_structures_old} {energy_unrlxd[i]}\n") + # append energy per atom to the 'energies_rlxd_filename' file + with open(energies_rlxd_filename, "a") as energy_file: + energy_file.write(f"{i+num_structures_old} {energy_rlxd[i]}\n") + + # update the distribution functions + print("Updating distributions") + generator.distributions.update(generated_structures[num_structures_old:], from_host=False, deallocate_systems=False) + if generator.distributions.is_converged(threshold=1e-3): + converged = True + break + else: + print("deltas", generator.distributions.history_deltas) + + # print the new distribution functions to a file + print("Printing distributions") + generator.distributions.write_dfs(iterdir+"distributions.txt") + generator.distributions.write_2body(iterdir+"df2.txt") + generator.distributions.write_3body(iterdir+"df3.txt") + generator.distributions.write_4body(iterdir+"df4.txt") + generator.distributions.deallocate_systems() + + # update the number of structures generated + num_structures_old = num_structures_new + + + # Write the final distribution functions to a file + generator.distributions.write_gdfs(f"gdfs_seed{seed}.txt") + + # Read energies from the file + with open(energies_rlxd_filename, "r") as energy_file: + energies = energy_file.readlines() + + # Parse and sort the energies + energies = [line.strip().split() for line in energies] + energies = sorted(energies, key=lambda x: float(x[1])) + + # Write the sorted energies back to the file + with open(f"sorted_{energies_rlxd_filename}", "w") as energy_file: + for entry in energies: + energy_file.write(f"{int(entry[0])} {float(entry[1])}\n") + + # Write the structures to files + write(f"unrlxd_structures_seed{seed}.traj", unrlxd_structures) + write(f"rlxd_structures_seed{seed}.traj", rlxd_structures) + print("All generated and relaxed structures written") + + print("Learning complete") diff --git a/example/python_pkg/graphene_grain_boundary_learn/DRAFFLE/pca.ipynb b/example/python_pkg/graphene_grain_boundary_learn/DRAFFLE/pca.ipynb new file mode 100644 index 00000000..f547e3f8 --- /dev/null +++ b/example/python_pkg/graphene_grain_boundary_learn/DRAFFLE/pca.ipynb @@ -0,0 +1,621 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import matplotlib.pyplot as plt\n", + "%matplotlib inline\n", + "\n", + "# matplotlib.use(\"Agg\")\n", + "\n", + "from ase import Atoms\n", + "from ase.build import bulk\n", + "from ase.io import read\n", + "from agox.databases import Database\n", + "from agox.environments import Environment\n", + "from agox.utils.graph_sorting import Analysis\n", + "from raffle.generator import raffle_generator\n", + "\n", + "import numpy as np\n", + "from sklearn.decomposition import PCA\n", + "from matplotlib.ticker import (MultipleLocator, AutoMinorLocator)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Set up the plotting environment\n", + "# matplotlib.rcParams.update(matplotlib.rcParamsDefault)\n", + "plt.rc('text', usetex=True)\n", + "plt.rc('font', family='cmr10', size=12)\n", + "plt.rcParams[\"axes.formatter.use_mathtext\"] = True" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Set the plotting parameters\n", + "seed = 0\n", + "identifier = \"\"\n", + "output_directory_prefix = \"DOutput\"\n", + "# min_energy = -9.064090728759766" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Set the descriptors\n", + "from agox.models.descriptors.fingerprint import Fingerprint\n", + "from agox.models.descriptors import Voronoi\n", + "\n", + "template = read(\"../POSCAR_host_gb\")\n", + "confinement_cell = template.cell.copy()\n", + "confinement_corner = np.array([0, 0, 0])\n", + "environment = Environment(\n", + " template=template,\n", + " symbols=\"C8\",\n", + " confinement_cell=confinement_cell,\n", + " confinement_corner=confinement_corner,\n", + " box_constraint_pbc=[True, True, True], # Confinement is periodic in all directions.\n", + ")\n", + "descriptor = Fingerprint(environment=environment)\n", + "graph_descriptor = Voronoi(\n", + " covalent_bond_scale_factor=1.3, n_points=8, angle_from_central_atom=20, environment=None\n", + ")\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# return the index of the structure furthest away in the PCA space from the minimum energy structure\n", + "def get_furthest_structure_index(pcs, min_energy_index):\n", + " distances = np.linalg.norm(pcs - pcs[min_energy_index], axis=1)\n", + " furthest_index = np.argmax(distances)\n", + " return furthest_index" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# return the index of the structure furthest away from both the minimum energy structure and the furthest structure in the PCA space\n", + "def get_second_furthest_structure_index(pcs, min_energy_index, furthest_index):\n", + " distances = np.linalg.norm(pcs - pcs[min_energy_index], axis=1) + \\\n", + " np.linalg.norm(pcs - pcs[furthest_index], axis=1)\n", + " second_furthest_index = np.argmax(distances)\n", + " return second_furthest_index " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Set the calculators\n", + "from chgnet.model import CHGNetCalculator\n", + "from ase.calculators.singlepoint import SinglePointCalculator\n", + "calc = CHGNetCalculator()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# ## Load the unrelaxed structures\n", + "unrlxd_structures = read(output_directory_prefix+identifier+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# ## Load the relaxed structures\n", + "rlxd_structures = read(output_directory_prefix+identifier+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# Calculate energies per atom for the relaxed structures\n", + "energies_per_atom = [structure.get_potential_energy() / len(structure) for structure in rlxd_structures]\n", + "min_energy = np.min(energies_per_atom)\n", + "rlxd_delta_en_per_atom = np.array(energies_per_atom) - min_energy\n", + "print(\"Relaxed min energy: \", np.min(energies_per_atom))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# Calculate energies per atom for the unrelaxed structures\n", + "energies_per_atom = [structure.get_potential_energy() / len(structure) for structure in unrlxd_structures]\n", + "unrlxd_delta_en_per_atom = np.array(energies_per_atom) - min_energy\n", + "print(\"Unrelaxed min energy: \", np.min(energies_per_atom))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "if abs( np.min(energies_per_atom) - min_energy ) > 5e-2:\n", + " print(\"Minimum energy per atom is not zero. Check the energy calculation.\")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# print the min, max, mean, and std of the relaxed energies\n", + "print(\"Relaxed energies per atom: min = {:.2f}, max = {:.2f}, mean = {:.2f}, std = {:.2f}\".format(\n", + " np.min(rlxd_delta_en_per_atom), np.max(rlxd_delta_en_per_atom), \n", + " np.mean(rlxd_delta_en_per_atom), np.std(rlxd_delta_en_per_atom)))\n", + "# plot in latex table format\n", + "print(\"Graphene grain boundary search & {:.2f} & {:.2f} & {:.2f} & {:.2f} \\\\\\\\\".format(\n", + " np.min(rlxd_delta_en_per_atom), np.max(rlxd_delta_en_per_atom), \n", + " np.mean(rlxd_delta_en_per_atom), np.std(rlxd_delta_en_per_atom)))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Set up the PCA\n", + "pca = PCA(n_components=2)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Fit the PCA model to the unrelaxed or relaxed structures\n", + "rlxd_string = \"rlxd\"" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Save pca model\n", + "import pickle\n", + "if True:\n", + " pca.fit(np.squeeze([arr for arr in descriptor.get_features(rlxd_structures)]))\n", + " with open(\"pca_model\"+identifier+\"_all_rlxd_\"+str(seed)+\".pkl\", \"wb\") as f:\n", + " pickle.dump(pca, f)\n", + "\n", + "## Load pca model\n", + "with open(\"pca_model_all_\"+rlxd_string+\"_0.pkl\", \"rb\") as f:\n", + " pca = pickle.load(f)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Transform the unrelaxed and relaxed structures to the reduced space\n", + "unrlxd_X_reduced = pca.transform(np.squeeze([arr for arr in descriptor.get_features(unrlxd_structures)]))\n", + "rlxd_X_reduced = pca.transform(np.squeeze([arr for arr in descriptor.get_features(rlxd_structures)]))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Get the index of the structure with the minimum energy\n", + "min_energy_index = np.argmin(rlxd_delta_en_per_atom)\n", + "print(\"Minimum energy index: \", min_energy_index)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Get the index of the structure furthest away in the PCA space from the minimum energy structure\n", + "furthest_idx = get_furthest_structure_index(rlxd_X_reduced, min_energy_index)\n", + "print(\"Furthest structure index:\", furthest_idx)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "gb1 = read(\"../graphene-gb1.xyz\")\n", + "gb2 = read(\"../graphene-gb2.xyz\")\n", + "gb3 = read(\"../graphene-gb3.xyz\")\n", + "\n", + "gb1_reduced = pca.transform(np.mean(descriptor.get_features(gb1), axis=0).reshape(1, -1))\n", + "gb2_reduced = pca.transform(np.mean(descriptor.get_features(gb2), axis=0).reshape(1, -1))\n", + "gb3_reduced = pca.transform(np.mean(descriptor.get_features(gb3), axis=0).reshape(1, -1))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# get the closest structure to the expected T-phase and tetrahedral structure\n", + "def get_closest_structure(X_reduced, expected_reduced, energy_per_atom):\n", + " distances = np.linalg.norm(X_reduced - expected_reduced, axis=1)\n", + " closest_indices = np.where(distances == np.min(distances))\n", + " print(\"Closest indices: \", closest_indices)\n", + " closest_index = closest_indices[0][np.argmin(energy_per_atom[closest_indices])]\n", + " return closest_index\n", + "\n", + "closest_gb1_index = get_closest_structure(rlxd_X_reduced, gb1_reduced, rlxd_delta_en_per_atom)\n", + "closest_gb2_index = get_closest_structure(rlxd_X_reduced, gb2_reduced, rlxd_delta_en_per_atom)\n", + "closest_gb3_index = get_closest_structure(rlxd_X_reduced, gb3_reduced, rlxd_delta_en_per_atom)\n", + "\n", + "print(\"Closest GB1 index: \", closest_gb1_index)\n", + "print(\"Closest GB2 index: \", closest_gb2_index)\n", + "print(\"Closest GB3 index: \", closest_gb3_index)\n", + "\n", + "print(\"Energy of closest GB1 structure: \", rlxd_delta_en_per_atom[closest_gb1_index])\n", + "print(\"Energy of closest GB2 structure: \", rlxd_delta_en_per_atom[closest_gb2_index])\n", + "print(\"Energy of closest GB3 structure: \", rlxd_delta_en_per_atom[closest_gb3_index])\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Plot the PCA\n", + "fig, axes = plt.subplots(nrows=1, ncols=2, figsize=(8, 6))\n", + "\n", + "plt.subplots_adjust(wspace=0.05, hspace=0)\n", + "\n", + "## Get the maximum energy for the colourbar\n", + "max_en = min(0.4, max(np.max(unrlxd_delta_en_per_atom), np.max(rlxd_delta_en_per_atom)))\n", + "\n", + "## Plot the PCA\n", + "axes[0].scatter(unrlxd_X_reduced[:, 0], unrlxd_X_reduced[:, 1], c=unrlxd_delta_en_per_atom, cmap=\"viridis\", vmin = 0, vmax = max_en)\n", + "axes[1].scatter(rlxd_X_reduced[:, 0], rlxd_X_reduced[:, 1], c=rlxd_delta_en_per_atom, cmap=\"viridis\", vmin = 0, vmax = max_en)\n", + "\n", + "## Add the minimum energy structures to the plot\n", + "for ax in axes:\n", + " if ax == axes[1]:\n", + " ax.scatter(rlxd_X_reduced[closest_gb1_index, 0], rlxd_X_reduced[closest_gb1_index, 1], s=200, edgecolor='lightblue', facecolor='none', linewidth=2, label='GB-I')\n", + " ax.scatter(rlxd_X_reduced[closest_gb2_index, 0], rlxd_X_reduced[closest_gb2_index, 1], s=200, edgecolor='grey', facecolor='none', linewidth=2, label='GB-II')\n", + " ax.scatter(rlxd_X_reduced[closest_gb3_index, 0], rlxd_X_reduced[closest_gb3_index, 1], s=200, edgecolor='red', facecolor='none', linewidth=2, label='GB-III')\n", + " if ax == axes[1]:\n", + " handles, labels = ax.get_legend_handles_labels()\n", + " ax.legend(handles[::-1], labels[::-1], facecolor='white', framealpha=1.0, edgecolor='black', fancybox=False, loc='upper right', fontsize=20, handletextpad=0.1)\n", + "\n", + "\n", + "## Add labels\n", + "fig.text(0.5, 0.0, 'Principal component 1', ha='center', fontsize=20)\n", + "axes[0].set_ylabel('Principal component 2', fontsize=20)\n", + "axes[0].set_title('Unrelaxed', fontsize=20)\n", + "axes[1].set_title('Relaxed', fontsize=20)\n", + "if rlxd_string == \"rlxd\":\n", + " xlims = [-0.6, 1.3]\n", + " ylims = [-0.5, 1]\n", + "else:\n", + " xlims = [-5, 13]\n", + " ylims = [-6.5, 13]\n", + "\n", + "for ax in axes:\n", + " ax.tick_params(axis='both', direction='in', length=6, labelsize=20)\n", + " ax.yaxis.set_major_locator(MultipleLocator(0.5))\n", + " ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + " ax.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + " ax.tick_params(axis='both', which='minor', length=3, direction='in')\n", + " ax.set_xlim(xlims)\n", + " ax.set_ylim(ylims)\n", + "\n", + "## Unify tick labels\n", + "xticks = axes[0].get_xticks()\n", + "xticks = xticks[(xticks >= xlims[0]) & (xticks <= xlims[1])]\n", + "\n", + "axes[1].set_xticks(xticks)\n", + "axes[1].set_yticklabels([])\n", + "axes[0].tick_params(axis='x', labelbottom=True, top=True)\n", + "axes[1].tick_params(axis='x', labelbottom=True, top=True)\n", + "axes[0].tick_params(axis='y', labelbottom=True, right=True)\n", + "axes[1].tick_params(axis='y', labelbottom=True, right=True)\n", + "\n", + "## Make axes[0] and axes[1] the same width\n", + "axes[0].set_box_aspect(1.7)\n", + "axes[1].set_box_aspect(1.7)\n", + "\n", + "## Add colorbar next to the axes\n", + "cbar = fig.colorbar(axes[1].collections[0], ax=axes, orientation='vertical', fraction=0.085, pad=0.02)\n", + "cbar.ax.tick_params(labelsize=20)\n", + "cbar.ax.yaxis.set_major_locator(MultipleLocator(0.1))\n", + "cbar.ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + "cbar.set_label('Formation energy (eV/atom)', fontsize=20)\n", + "\n", + "## Save the figure\n", + "plt.savefig('graphene-gb_RAFFLE'+identifier+'_pca_'+rlxd_string+'_fit_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "generator = raffle_generator()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "fingerprint_gb3 = generator.distributions.generate_fingerprint(rlxd_structures[closest_gb3_index])\n", + "fingerprint_gb2 = generator.distributions.generate_fingerprint(rlxd_structures[closest_gb2_index])\n", + "fingerprint_gb1 = generator.distributions.generate_fingerprint(rlxd_structures[closest_gb1_index])" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# Create a figure with 3 subplots side by side\n", + "fig, axes = plt.subplots(1, 3, figsize=(18, 5))\n", + "\n", + "# Plot for each n-body function (2-body, 3-body, 4-body)\n", + "for j in range(3):\n", + " # Calculate x-axis values\n", + " x = np.arange(generator.distributions.cutoff_min[j],\n", + " generator.distributions.cutoff_max[j] + generator.distributions.width[j],\n", + " generator.distributions.width[j])\n", + "\n", + " # Plot on the respective subplot\n", + " axes[j].plot(x, fingerprint_gb3[j], label='GB-III')\n", + " axes[j].plot(x, fingerprint_gb2[j], label='GB-II')\n", + " axes[j].plot(x, fingerprint_gb1[j], label='GB-I')\n", + "\n", + " # change line colours to be more distinct\n", + " axes[j].lines[0].set_color('black')\n", + " axes[j].lines[1].set_color('red')\n", + " # axes[j].set_title(f'{j+2}-body fingerprint')\n", + " axes[j].legend()\n", + "\n", + "axes[0].set_ylabel('Distribution function (arb. units)', fontsize=20)\n", + "axes[0].set_xlabel('Bond length (Å)', fontsize=20)\n", + "axes[1].set_xlabel('3-body angle (radians)', fontsize=20)\n", + "axes[2].set_xlabel('4-body angle (radians)', fontsize=20)\n", + "axes[0].set_xlim(0, 6)\n", + "axes[1].set_xlim(0, np.pi)\n", + "axes[2].set_xlim(0, np.pi)\n", + "\n", + "axes[0].set_ylim(0, None)\n", + "axes[1].set_ylim(0, 0.2)\n", + "axes[2].set_ylim(0, 0.1)\n", + "\n", + "# set the legend font size\n", + "for ax in axes:\n", + " for label in (ax.get_xticklabels() + ax.get_yticklabels()):\n", + " label.set_fontsize(16)\n", + " ax.legend(fontsize=16)\n", + "\n", + "# reduce number of ticks to five at most\n", + "axes[0].xaxis.set_major_locator(plt.MaxNLocator(3))\n", + "axes[0].yaxis.set_major_locator(plt.MaxNLocator(3))\n", + "\n", + "# set x ticks to 0, 1, 2, 3\n", + "axes[1].set_xticks([0, 1, 2, 3])\n", + "axes[2].set_xticks([0, 1, 2, 3])\n", + "axes[1].set_yticks([0, 0.1, 0.2])\n", + "axes[2].set_yticks([0, 0.05, 0.1])\n", + "\n", + "# have the ticks point intwards and on both sides\n", + "for ax in axes:\n", + " ax.tick_params(axis='both', which='major', direction='in', length=10, width=1)\n", + " ax.tick_params(axis='both', which='minor', direction='in', length=5, width=1)\n", + " ax.tick_params(axis='x', which='both', bottom=True, top=True)\n", + " ax.tick_params(axis='y', which='both', left=True, right=True)\n", + "\n", + "# add minor ticks to all axes\n", + "for ax in axes:\n", + " ax.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + " ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + "\n", + "plt.tight_layout()\n", + "plt.show()\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# Generate a violin plot for the rlxd_delta_en_per_atom\n", + "import seaborn as sns\n", + "fig, ax = plt.subplots(figsize=(8, 6))\n", + "sns.violinplot(data=rlxd_delta_en_per_atom, ax=ax, inner=\"quartile\", linewidth=1.25, color='lightblue', scale='width', cut=0.0)\n", + "ax.set_title('Relaxed Structures Energy Distribution', fontsize=20)\n", + "ax.set_ylabel('Energy (eV/atom)', fontsize=20)\n", + "ax.set_xlabel('Relaxed Structures', fontsize=20)\n", + "ax.tick_params(axis='both', which='major', direction='in', length=10, width=1, labelsize=20)\n", + "ax.tick_params(axis='both', which='minor', direction='in', length=5, width=1)\n", + "ax.yaxis.set_major_locator(MultipleLocator(0.1))\n", + "ax.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + "ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + "plt.tight_layout()\n", + "# # add horizontal lines within the violin plots to mark the energies of gb1, gb2, gb3\n", + "# ax.axhline(rlxd_delta_en_per_atom[closest_gb1_index], color='lightblue', linestyle='--', linewidth=1.25, label='GB-I')\n", + "# ax.axhline(rlxd_delta_en_per_atom[closest_gb2_index], color='grey', linestyle='--', linewidth=1.25, label='GB-II')\n", + "# ax.axhline(rlxd_delta_en_per_atom[closest_gb3_index], color='red', linestyle='--', linewidth=1.25, label='GB-III')\n", + "plt.tight_layout()\n", + "plt.savefig('graphene-gb_RAFFLE'+identifier+'_violin_rlxd_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "from raffle.generator import raffle_generator\n", + "\n", + "generator = raffle_generator()\n", + "generator.distributions.read_gdfs( output_directory_prefix+identifier+\"/gdfs_seed\"+str(seed)+\".txt\" )\n", + "descriptor = generator.get_descriptor()\n", + "\n", + "# Create a figure with 3 subplots side by side\n", + "fig, axes = plt.subplots(1, 3, figsize=(18, 5))\n", + "\n", + "# Plot for each n-body descriptor (2-body, 3-body, 4-body)\n", + "colours = [ 'black', 'red', 'blue' ]\n", + "labels_2body = [ 'Sc-Sc', '-S', 'S-S' ]\n", + "labels_3body = [ 'Mo', 'S' ]\n", + "for j in range(3):\n", + " # Calculate x-axis values\n", + " x = np.arange(generator.distributions.cutoff_min[j],\n", + " generator.distributions.cutoff_max[j] + generator.distributions.width[j],\n", + " generator.distributions.width[j])\n", + "\n", + " # Plot on the respective subplot\n", + " for idx in range(len(descriptor[j])):\n", + " if idx != 0:\n", + " break\n", + " axes[j].plot(x, descriptor[j][idx,:],\n", + " color=\"black\",\n", + " # label=labels[idx],\n", + " )\n", + "\n", + " # Set labels and title for each subplot\n", + " # axes[j].set_ylabel('Descriptor value')\n", + " # axes[j].set_title(f'{j+2}-body descriptor')\n", + "\n", + "# set the legend font size\n", + "for ax in axes:\n", + " for label in (ax.get_xticklabels() + ax.get_yticklabels()):\n", + " label.set_fontsize(16)\n", + " # ax.legend(fontsize=16, loc='upper right', framealpha=0.5, edgecolor='black', facecolor='white', handletextpad=0.1)\n", + "\n", + "axes[0].set_ylabel('Distribution function (arb. units)', fontsize=20)\n", + "axes[0].set_xlabel('Bond length (Å)', fontsize=20)\n", + "axes[1].set_xlabel('3-body angle (radians)', fontsize=20)\n", + "axes[2].set_xlabel('4-body angle (radians)', fontsize=20)\n", + "axes[0].set_xlim(0, 6)\n", + "axes[1].set_xlim(0, np.pi)\n", + "axes[2].set_xlim(0, np.pi)\n", + "\n", + "axes[0].set_ylim(0, None)\n", + "axes[1].set_ylim(0, 1.0)\n", + "axes[2].set_ylim(0, 1.0)\n", + "\n", + "# reduce number of ticks to five at most\n", + "axes[0].xaxis.set_major_locator(plt.MaxNLocator(3))\n", + "axes[0].yaxis.set_major_locator(plt.MaxNLocator(3))\n", + "\n", + "# set x ticks to 0, 1, 2, 3\n", + "axes[1].set_xticks([0, 1, 2, 3])\n", + "axes[2].set_xticks([0, 1, 2, 3])\n", + "# axes[1].set_yticks([0, 0.1, 0.2])\n", + "# axes[2].set_yticks([0, 0.05, 0.1])\n", + "\n", + "# have the ticks point intwards and on both sides\n", + "for ax in axes:\n", + " ax.tick_params(axis='both', which='major', direction='in', length=10, width=1)\n", + " ax.tick_params(axis='both', which='minor', direction='in', length=5, width=1)\n", + " ax.tick_params(axis='x', which='both', bottom=True, top=True)\n", + " ax.tick_params(axis='y', which='both', left=True, right=True)\n", + "\n", + "axes[1].yaxis.set_major_locator(MultipleLocator(0.5))\n", + "axes[2].yaxis.set_major_locator(MultipleLocator(0.5))\n", + "# add minor ticks to all axes\n", + "for ax in axes:\n", + " ax.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + " ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + " \n", + "\n", + "\n", + "# axes[0].set_xlabel('Distance (Å)')\n", + "# axes[1].set_xlabel('3-body angle (radians)')\n", + "# axes[2].set_xlabel('Improper dihedral angle (radians)')\n", + "# plt.tight_layout()\n", + "# plt.show()\n", + "\n", + "# get figures closer together\n", + "plt.subplots_adjust(wspace=0.1, hspace=0)\n", + "# remove labels for y axis for the second and third plots\n", + "\n", + "plt.savefig('graphene-gb_RAFFLE'+identifier+'_gen_descriptor_rlxd_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.2" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/example/python_pkg/graphene_grain_boundary_learn/DRSS/DOutput/rlxd_structures_seed42.traj b/example/python_pkg/graphene_grain_boundary_learn/DRSS/DOutput/rlxd_structures_seed42.traj new file mode 100644 index 00000000..cb51d65a Binary files /dev/null and b/example/python_pkg/graphene_grain_boundary_learn/DRSS/DOutput/rlxd_structures_seed42.traj differ diff --git a/example/python_pkg/graphene_grain_boundary_learn/DRSS/DOutput/unrlxd_structures_seed42.traj b/example/python_pkg/graphene_grain_boundary_learn/DRSS/DOutput/unrlxd_structures_seed42.traj new file mode 100644 index 00000000..cb51d65a Binary files /dev/null and b/example/python_pkg/graphene_grain_boundary_learn/DRSS/DOutput/unrlxd_structures_seed42.traj differ diff --git a/example/python_pkg/graphene_grain_boundary_learn/DRSS/pca.ipynb b/example/python_pkg/graphene_grain_boundary_learn/DRSS/pca.ipynb new file mode 100644 index 00000000..2f0a7f53 --- /dev/null +++ b/example/python_pkg/graphene_grain_boundary_learn/DRSS/pca.ipynb @@ -0,0 +1,657 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import matplotlib.pyplot as plt\n", + "%matplotlib inline\n", + "\n", + "# matplotlib.use(\"Agg\")\n", + "\n", + "from ase import Atoms\n", + "from ase.build import bulk\n", + "from ase.io import read\n", + "from agox.databases import Database\n", + "from agox.environments import Environment\n", + "from agox.utils.graph_sorting import Analysis\n", + "from raffle.generator import raffle_generator\n", + "\n", + "import numpy as np\n", + "from sklearn.decomposition import PCA\n", + "from matplotlib.ticker import (MultipleLocator, AutoMinorLocator)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Set up the plotting environment\n", + "# matplotlib.rcParams.update(matplotlib.rcParamsDefault)\n", + "plt.rc('text', usetex=True)\n", + "plt.rc('font', family='cmr10', size=12)\n", + "plt.rcParams[\"axes.formatter.use_mathtext\"] = True" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Set the plotting parameters\n", + "seed = \"0-14\"\n", + "identifier = \"\"\n", + "output_directory_prefix = \"DOutput\"\n", + "# min_energy = -9.064090728759766" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Set the descriptors\n", + "from agox.models.descriptors.fingerprint import Fingerprint\n", + "from agox.models.descriptors import Voronoi\n", + "\n", + "template = read(\"../POSCAR_host_gb\")\n", + "confinement_cell = template.cell.copy()\n", + "confinement_corner = np.array([0, 0, 0])\n", + "environment = Environment(\n", + " template=template,\n", + " symbols=\"C8\",\n", + " confinement_cell=confinement_cell,\n", + " confinement_corner=confinement_corner,\n", + " box_constraint_pbc=[True, True, True], # Confinement is periodic in all directions.\n", + ")\n", + "descriptor = Fingerprint(environment=environment)\n", + "graph_descriptor = Voronoi(\n", + " covalent_bond_scale_factor=1.3, n_points=8, angle_from_central_atom=20, environment=None\n", + ")\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# return the index of the structure furthest away in the PCA space from the minimum energy structure\n", + "def get_furthest_structure_index(pcs, min_energy_index):\n", + " distances = np.linalg.norm(pcs - pcs[min_energy_index], axis=1)\n", + " furthest_index = np.argmax(distances)\n", + " return furthest_index" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# return the index of the structure furthest away from both the minimum energy structure and the furthest structure in the PCA space\n", + "def get_second_furthest_structure_index(pcs, min_energy_index, furthest_index):\n", + " distances = np.linalg.norm(pcs - pcs[min_energy_index], axis=1) + \\\n", + " np.linalg.norm(pcs - pcs[furthest_index], axis=1)\n", + " second_furthest_index = np.argmax(distances)\n", + " return second_furthest_index " + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Set the calculators\n", + "from chgnet.model import CHGNetCalculator\n", + "from ase.calculators.singlepoint import SinglePointCalculator\n", + "calc = CHGNetCalculator()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# ## Load the unrelaxed structures\n", + "unrlxd_structures = read(output_directory_prefix+identifier+\"/unrlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# ## Load the relaxed structures\n", + "rlxd_structures = read(output_directory_prefix+identifier+\"/rlxd_structures_seed\"+str(seed)+\".traj\", index=\":\")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# Calculate energies per atom for the relaxed structures\n", + "energies_per_atom = [structure.get_potential_energy() / len(structure) for structure in rlxd_structures]\n", + "min_energy = np.min(energies_per_atom)\n", + "rlxd_delta_en_per_atom = np.array(energies_per_atom) - min_energy\n", + "print(\"Relaxed min energy: \", np.min(energies_per_atom))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# Calculate energies per atom for the unrelaxed structures\n", + "energies_per_atom = [structure.get_potential_energy() / len(structure) for structure in unrlxd_structures]\n", + "unrlxd_delta_en_per_atom = np.array(energies_per_atom) - min_energy\n", + "print(\"Unrelaxed min energy: \", np.min(energies_per_atom))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "if abs( np.min(energies_per_atom) - min_energy ) > 5e-2:\n", + " print(\"Minimum energy per atom is not zero. Check the energy calculation.\")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Set up the PCA\n", + "pca = PCA(n_components=2)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Fit the PCA model to the unrelaxed or relaxed structures\n", + "rlxd_string = \"rlxd\"" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Save pca model\n", + "import pickle\n", + "if False:\n", + " pca.fit(np.squeeze([arr for arr in descriptor.get_features(rlxd_structures)]))\n", + " with open(\"pca_model\"+identifier+\"_all_rlxd_\"+str(seed)+\".pkl\", \"wb\") as f:\n", + " pickle.dump(pca, f)\n", + "\n", + "## Load pca model\n", + "with open(\"../DRAFFLE/pca_model_all_\"+rlxd_string+\"_0.pkl\", \"rb\") as f:\n", + " pca = pickle.load(f)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Transform the unrelaxed and relaxed structures to the reduced space\n", + "# unrlxd_X_reduced = pca.transform(np.squeeze([arr for arr in descriptor.get_features(unrlxd_structures)]))\n", + "rlxd_X_reduced = pca.transform(np.squeeze([arr for arr in descriptor.get_features(rlxd_structures)]))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Get the index of the structure with the minimum energy\n", + "min_energy_index = np.argmin(rlxd_delta_en_per_atom)\n", + "print(\"Minimum energy index: \", min_energy_index)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Get the index of the structure furthest away in the PCA space from the minimum energy structure\n", + "furthest_idx = get_furthest_structure_index(rlxd_X_reduced, min_energy_index)\n", + "print(\"Furthest structure index:\", furthest_idx)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "gb1 = read(\"../graphene-gb1.xyz\")\n", + "gb2 = read(\"../graphene-gb2.xyz\")\n", + "gb3 = read(\"../graphene-gb3.xyz\")\n", + "\n", + "gb1_reduced = pca.transform(np.mean(descriptor.get_features(gb1), axis=0).reshape(1, -1))\n", + "gb2_reduced = pca.transform(np.mean(descriptor.get_features(gb2), axis=0).reshape(1, -1))\n", + "gb3_reduced = pca.transform(np.mean(descriptor.get_features(gb3), axis=0).reshape(1, -1))" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# get the closest structure to the expected T-phase and tetrahedral structure\n", + "def get_closest_structure(X_reduced, expected_reduced, energy_per_atom):\n", + " distances = np.linalg.norm(X_reduced - expected_reduced, axis=1)\n", + " closest_indices = np.where(distances == np.min(distances))\n", + " print(\"Closest indices: \", closest_indices)\n", + " closest_index = closest_indices[0][np.argmin(energy_per_atom[closest_indices])]\n", + " return closest_index\n", + "\n", + "closest_gb1_index = get_closest_structure(rlxd_X_reduced, gb1_reduced, rlxd_delta_en_per_atom)\n", + "closest_gb2_index = get_closest_structure(rlxd_X_reduced, gb2_reduced, rlxd_delta_en_per_atom)\n", + "closest_gb3_index = get_closest_structure(rlxd_X_reduced, gb3_reduced, rlxd_delta_en_per_atom)\n", + "\n", + "print(\"Closest GB1 index: \", closest_gb1_index)\n", + "print(\"Closest GB2 index: \", closest_gb2_index)\n", + "print(\"Closest GB3 index: \", closest_gb3_index)\n", + "\n", + "print(\"Energy of closest GB1 structure: \", rlxd_delta_en_per_atom[closest_gb1_index])\n", + "print(\"Energy of closest GB2 structure: \", rlxd_delta_en_per_atom[closest_gb2_index])\n", + "print(\"Energy of closest GB3 structure: \", rlxd_delta_en_per_atom[closest_gb3_index])\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "## Plot the PCA\n", + "fig, axes = plt.subplots(nrows=1, ncols=2, figsize=(8, 6))\n", + "\n", + "plt.subplots_adjust(wspace=0.05, hspace=0)\n", + "\n", + "## Get the maximum energy for the colourbar\n", + "max_en = min(0.4, max(np.max(unrlxd_delta_en_per_atom), np.max(rlxd_delta_en_per_atom)))\n", + "\n", + "## Plot the PCA\n", + "axes[0].scatter(unrlxd_X_reduced[:, 0], unrlxd_X_reduced[:, 1], c=unrlxd_delta_en_per_atom, cmap=\"viridis\", vmin = 0, vmax = max_en)\n", + "axes[1].scatter(rlxd_X_reduced[:, 0], rlxd_X_reduced[:, 1], c=rlxd_delta_en_per_atom, cmap=\"viridis\", vmin = 0, vmax = max_en)\n", + "\n", + "## Add the minimum energy structures to the plot\n", + "for ax in axes:\n", + " if ax == axes[1]:\n", + " ax.scatter(rlxd_X_reduced[closest_gb1_index, 0], rlxd_X_reduced[closest_gb1_index, 1], s=200, edgecolor='lightblue', facecolor='none', linewidth=2, label='GB-I')\n", + " ax.scatter(rlxd_X_reduced[closest_gb2_index, 0], rlxd_X_reduced[closest_gb2_index, 1], s=200, edgecolor='grey', facecolor='none', linewidth=2, label='GB-II')\n", + " ax.scatter(rlxd_X_reduced[closest_gb3_index, 0], rlxd_X_reduced[closest_gb3_index, 1], s=200, edgecolor='red', facecolor='none', linewidth=2, label='GB-III')\n", + " if ax == axes[1]:\n", + " handles, labels = ax.get_legend_handles_labels()\n", + " ax.legend(handles[::-1], labels[::-1], facecolor='white', framealpha=1.0, edgecolor='black', fancybox=False, loc='upper right', fontsize=20, handletextpad=0.1)\n", + "\n", + "\n", + "## Add labels\n", + "fig.text(0.5, 0.0, 'Principal component 1', ha='center', fontsize=20)\n", + "axes[0].set_ylabel('Principal component 2', fontsize=20)\n", + "axes[0].set_title('Unrelaxed', fontsize=20)\n", + "axes[1].set_title('Relaxed', fontsize=20)\n", + "if rlxd_string == \"rlxd\":\n", + " xlims = [-0.6, 1.3]\n", + " ylims = [-0.5, 1]\n", + "else:\n", + " xlims = [-5, 13]\n", + " ylims = [-6.5, 13]\n", + "\n", + "for ax in axes:\n", + " ax.tick_params(axis='both', direction='in', length=6, labelsize=20)\n", + " ax.yaxis.set_major_locator(MultipleLocator(0.5))\n", + " ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + " ax.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + " ax.tick_params(axis='both', which='minor', length=3, direction='in')\n", + " ax.set_xlim(xlims)\n", + " ax.set_ylim(ylims)\n", + "\n", + "## Unify tick labels\n", + "xticks = axes[0].get_xticks()\n", + "xticks = xticks[(xticks >= xlims[0]) & (xticks <= xlims[1])]\n", + "\n", + "axes[1].set_xticks(xticks)\n", + "axes[1].set_yticklabels([])\n", + "axes[0].tick_params(axis='x', labelbottom=True, top=True)\n", + "axes[1].tick_params(axis='x', labelbottom=True, top=True)\n", + "axes[0].tick_params(axis='y', labelbottom=True, right=True)\n", + "axes[1].tick_params(axis='y', labelbottom=True, right=True)\n", + "\n", + "## Make axes[0] and axes[1] the same width\n", + "axes[0].set_box_aspect(1.7)\n", + "axes[1].set_box_aspect(1.7)\n", + "\n", + "## Add colorbar next to the axes\n", + "cbar = fig.colorbar(axes[1].collections[0], ax=axes, orientation='vertical', fraction=0.085, pad=0.02)\n", + "cbar.ax.tick_params(labelsize=20)\n", + "cbar.ax.yaxis.set_major_locator(MultipleLocator(0.1))\n", + "cbar.ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + "cbar.set_label('Formation energy (eV/atom)', fontsize=20)\n", + "\n", + "## Save the figure\n", + "plt.savefig('graphene-gb_RSS'+identifier+'_pca_'+rlxd_string+'_fit_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "generator = raffle_generator()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "fingerprint_gb3 = generator.distributions.generate_fingerprint(rlxd_structures[closest_gb3_index])\n", + "fingerprint_gb2 = generator.distributions.generate_fingerprint(rlxd_structures[closest_gb2_index])\n", + "fingerprint_gb1 = generator.distributions.generate_fingerprint(rlxd_structures[closest_gb1_index])" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# Create a figure with 3 subplots side by side\n", + "fig, axes = plt.subplots(1, 3, figsize=(18, 5))\n", + "\n", + "# Plot for each n-body function (2-body, 3-body, 4-body)\n", + "for j in range(3):\n", + " # Calculate x-axis values\n", + " x = np.arange(generator.distributions.cutoff_min[j],\n", + " generator.distributions.cutoff_max[j] + generator.distributions.width[j],\n", + " generator.distributions.width[j])\n", + "\n", + " # Plot on the respective subplot\n", + " axes[j].plot(x, fingerprint_gb3[j], label='GB-III')\n", + " axes[j].plot(x, fingerprint_gb2[j], label='GB-II')\n", + " axes[j].plot(x, fingerprint_gb1[j], label='GB-I')\n", + "\n", + " # change line colours to be more distinct\n", + " axes[j].lines[0].set_color('black')\n", + " axes[j].lines[1].set_color('red')\n", + " # axes[j].set_title(f'{j+2}-body fingerprint')\n", + " axes[j].legend()\n", + "\n", + "axes[0].set_ylabel('Distribution function (arb. units)', fontsize=20)\n", + "axes[0].set_xlabel('Bond length (Å)', fontsize=20)\n", + "axes[1].set_xlabel('3-body angle (radians)', fontsize=20)\n", + "axes[2].set_xlabel('4-body angle (radians)', fontsize=20)\n", + "axes[0].set_xlim(0, 6)\n", + "axes[1].set_xlim(0, np.pi)\n", + "axes[2].set_xlim(0, np.pi)\n", + "\n", + "axes[0].set_ylim(0, None)\n", + "axes[1].set_ylim(0, 0.2)\n", + "axes[2].set_ylim(0, 0.1)\n", + "\n", + "# set the legend font size\n", + "for ax in axes:\n", + " for label in (ax.get_xticklabels() + ax.get_yticklabels()):\n", + " label.set_fontsize(16)\n", + " ax.legend(fontsize=16)\n", + "\n", + "# reduce number of ticks to five at most\n", + "axes[0].xaxis.set_major_locator(plt.MaxNLocator(3))\n", + "axes[0].yaxis.set_major_locator(plt.MaxNLocator(3))\n", + "\n", + "# set x ticks to 0, 1, 2, 3\n", + "axes[1].set_xticks([0, 1, 2, 3])\n", + "axes[2].set_xticks([0, 1, 2, 3])\n", + "axes[1].set_yticks([0, 0.1, 0.2])\n", + "axes[2].set_yticks([0, 0.05, 0.1])\n", + "\n", + "# have the ticks point intwards and on both sides\n", + "for ax in axes:\n", + " ax.tick_params(axis='both', which='major', direction='in', length=10, width=1)\n", + " ax.tick_params(axis='both', which='minor', direction='in', length=5, width=1)\n", + " ax.tick_params(axis='x', which='both', bottom=True, top=True)\n", + " ax.tick_params(axis='y', which='both', left=True, right=True)\n", + "\n", + "# add minor ticks to all axes\n", + "for ax in axes:\n", + " ax.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + " ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + "\n", + "plt.tight_layout()\n", + "plt.show()\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# Generate a violin plot for the rlxd_delta_en_per_atom\n", + "import seaborn as sns\n", + "fig, ax = plt.subplots(figsize=(8, 6))\n", + "sns.violinplot(data=rlxd_delta_en_per_atom, ax=ax, inner=\"quartile\", linewidth=1.25, color='lightblue', scale='width', cut=0.0)\n", + "ax.set_title('Relaxed Structures Energy Distribution', fontsize=20)\n", + "ax.set_ylabel('Energy (eV/atom)', fontsize=20)\n", + "ax.set_xlabel('Relaxed Structures', fontsize=20)\n", + "ax.tick_params(axis='both', which='major', direction='in', length=10, width=1, labelsize=20)\n", + "ax.tick_params(axis='both', which='minor', direction='in', length=5, width=1)\n", + "ax.yaxis.set_major_locator(MultipleLocator(0.1))\n", + "ax.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + "ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + "plt.tight_layout()\n", + "# # add horizontal lines within the violin plots to mark the energies of gb1, gb2, gb3\n", + "# ax.axhline(rlxd_delta_en_per_atom[closest_gb1_index], color='lightblue', linestyle='--', linewidth=1.25, label='GB-I')\n", + "# ax.axhline(rlxd_delta_en_per_atom[closest_gb2_index], color='grey', linestyle='--', linewidth=1.25, label='GB-II')\n", + "# ax.axhline(rlxd_delta_en_per_atom[closest_gb3_index], color='red', linestyle='--', linewidth=1.25, label='GB-III')\n", + "plt.tight_layout()\n", + "plt.savefig('graphene-gb_RAFFLE'+identifier+'_violin_rlxd_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "# get the RSS and RAFFLE relaxed structures and energies from the AGOX runs\n", + "rss_rlxd_structures = read(\"DOutput/rlxd_structures_seed0-14.traj\", index=\":\")\n", + "rss_energies_per_atom = [structure.get_potential_energy() / len(structure) for structure in rss_rlxd_structures]\n", + "rss_delta_en_per_atom = np.array(rss_energies_per_atom) - min_energy\n", + "\n", + "raffle_rlxd_structures = read(\"../DRAFFLE/DOutput/rlxd_structures_seed0-14.traj\", index=\":\")\n", + "raffle_energies_per_atom = [structure.get_potential_energy() / len(structure) for structure in raffle_rlxd_structures]\n", + "raffle_delta_en_per_atom = np.array(raffle_energies_per_atom) - min_energy" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import numpy as np\n", + "import pandas as pd\n", + "\n", + "# Ensure they are flat lists\n", + "rss_list = np.ravel(rss_delta_en_per_atom).tolist()\n", + "raffle_list = np.ravel(raffle_delta_en_per_atom).tolist()\n", + "\n", + "# # renormalise so that area under the curve is 1\n", + "# rss_list = rss_list / np.trapz(rss_list)\n", + "# raffle_list = raffle_list / np.trapz(raffle_list)\n", + "\n", + "# Combine and build DataFrame\n", + "df = pd.DataFrame({\n", + " 'Energy per atom': rss_list + raffle_list,\n", + " 'Source': ['RSS'] * len(rss_list) + ['RAFFLE'] * len(raffle_list)\n", + "})\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import matplotlib.pyplot as plt\n", + "import seaborn as sns\n", + "import pandas as pd\n", + "\n", + "# Assume df is already defined with 'Energy per atom' and 'Source' columns\n", + "fig, (ax_kde, ax_rug_rss, ax_rug_raffle) = plt.subplots(\n", + " 3, 1, figsize=(6, 6), sharex=True, height_ratios=[6, 1, 1],\n", + " gridspec_kw={\"hspace\": 0.01}\n", + ")\n", + "\n", + "# KDE plot\n", + "for source, colour in zip(['RSS', 'RAFFLE'], ['royalblue', 'forestgreen']):\n", + " subset = df[df['Source'] == source]\n", + " if subset['Energy per atom'].std() > 0:\n", + " sns.kdeplot(\n", + " data=subset,\n", + " x='Energy per atom',\n", + " fill=True,\n", + " alpha=0.3,\n", + " linewidth=2,\n", + " color=colour,\n", + " ax=ax_kde,\n", + " label=source,\n", + " warn_singular=False,\n", + " common_norm=False,\n", + " # bw_method=1.0, # Use 'density' to normalise the area under the curve\n", + " bw_adjust=0.4, # Adjust bandwidth for smoother curves\n", + " )\n", + "\n", + "\n", + "# Rug plot\n", + "for source, colour, ax, in zip(['RSS', 'RAFFLE'], ['royalblue', 'forestgreen'], [ax_rug_rss, ax_rug_raffle]):\n", + " xvals = df[df['Source'] == source]['Energy per atom']\n", + " ax.plot(\n", + " xvals, [0]*len(xvals), # Y is categorical\n", + " marker='|', linestyle='None',\n", + " markersize=12, markeredgewidth=2,\n", + " color=colour, alpha=0.4\n", + " )\n", + " # Y-axis of rug plot as labels\n", + " # ax.set_yticks(['RSS', 'RAFFLE'])\n", + " # ax.set_yticklabels(['original', 'modified'], fontsize=20)\n", + " ax.tick_params(axis='x', which='major', direction='in', length=6, width=1, labelsize=16)\n", + " ax.tick_params(axis='y', which='major', length=0)\n", + " ax.set_ylim(-1, 1)\n", + " # move x-axis to y=0\n", + " ax.spines['bottom'].set_position(('data', 0))\n", + " # make x-axis thicker\n", + " ax.spines['bottom'].set_linewidth(1.25)\n", + " # make ticks on the x-axis thicker and have them above and below the axis\n", + " ax.tick_params(axis='x', which='major', direction='inout', length=10, width=1.25)\n", + " # remove borders\n", + " ax.spines['top'].set_visible(False)\n", + " ax.spines['left'].set_visible(False)\n", + " ax.spines['right'].set_visible(False)\n", + " # remove y-axis ticks\n", + " ax.yaxis.set_ticks([])\n", + " # set y-axis label\n", + " ax.set_ylabel(source, fontsize=16, rotation=0, labelpad=20, ha='right', va='center')\n", + "\n", + "ax.set_xlim(-0.03, 0.4)\n", + "\n", + "# Remove KDE x-axis label and set density label\n", + "ax_kde.set_xlabel('')\n", + "ax_kde.set_ylabel('Density', fontsize=20)\n", + "ax_kde.legend(title='', fontsize=16)\n", + "ax_kde.tick_params(axis='both', which='minor', direction='in', length=4, width=1, labelsize=16)\n", + "ax_kde.tick_params(axis='both', which='major', direction='in', length=8, width=1, labelsize=16)\n", + "ax_kde.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + "ax_kde.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + "ax_kde.yaxis.set_major_locator(MultipleLocator(5))\n", + "\n", + "# X-axis label at bottom only\n", + "ax_rug_raffle.set_xlabel('Formation energy (eV/atom)', fontsize=20)\n", + "for ax in [ax_rug_rss, ax_rug_raffle]:\n", + " ax.tick_params(axis='both', which='minor', direction='inout', length=8, width=1.5, labelsize=16)\n", + " ax.tick_params(axis='both', which='major', direction='inout', length=16, width=1.5, labelsize=16)\n", + "\n", + " # reduce spacing yaxis and yaxis label\n", + " ax.yaxis.set_label_coords(-0.02, 0.5) # Adjust y-axis label position\n", + "\n", + "\n", + "# add quartile lines to the KDE plot\n", + "for source, colour in zip(['RSS', 'RAFFLE'], ['royalblue', 'forestgreen']):\n", + " subset = df[df['Source'] == source]\n", + " q1 = subset['Energy per atom'].quantile(0.25)\n", + " q2 = subset['Energy per atom'].quantile(0.5)\n", + " q3 = subset['Energy per atom'].quantile(0.75)\n", + " \n", + " ax_kde.axvline(q1, color=colour, linestyle='--', linewidth=1.7, label=f'{source} Q1', dashes=(10, 3))\n", + " ax_kde.axvline(q2, color=colour, linestyle='-.', linewidth=1.7, label=f'{source} Q2')\n", + " ax_kde.axvline(q3, color=colour, linestyle=':', linewidth=1.7, label=f'{source} Q3')\n", + " # plot these only to the height of the rug at that point\n", + "\n", + "plt.tight_layout()\n", + "# Save the figure\n", + "plt.savefig('graphene-GB'+identifier+'_kde_rug_rlxd_seed'+str(seed)+'.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')\n", + "\n", + "plt.show()\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "raffle_env", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.8" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/example/python_pkg/graphene_grain_boundary_learn/DRSS/rss.py b/example/python_pkg/graphene_grain_boundary_learn/DRSS/rss.py new file mode 100644 index 00000000..49de9eea --- /dev/null +++ b/example/python_pkg/graphene_grain_boundary_learn/DRSS/rss.py @@ -0,0 +1,132 @@ +import matplotlib + +matplotlib.use("Agg") + +import numpy as np +from ase import Atoms +from ase.optimize import BFGS + +from agox import AGOX +from agox.databases import Database +from agox.environments import Environment +from agox.evaluators import LocalOptimizationEvaluator +from agox.generators import RattleGenerator +from agox.models.descriptors import SOAP +from agox.models.GPR import SparseGPR +from agox.models.GPR.kernels import RBF +from agox.models.GPR.kernels import Constant as C +from agox.postprocessors.ray_relax import ParallelRelaxPostprocess +from agox.samplers import MetropolisSampler +from ase import build +from pathlib import Path + +script_dir = Path(__file__).resolve().parent + +def rss_agox(index=42): + # Manually set seed and database-index + seed = index + database_index = index + np.random.seed(seed) + + ############################################################################## + # System & general settings: + ############################################################################## + + from ase import Atoms + from ase.io import write + from ase.calculators.singlepoint import SinglePointCalculator + from agox.generators import RandomGenerator + from agox.generators.raffle import bounds_to_confinement + from mace.calculators import mace_mp + import os + + + # check if mace file exists + if not os.path.exists(script_dir / ".." / ".." / "mace-mpa-0-medium.model"): + print("MACE-MPA-0 model file not found. Please download the model from the MACE website.") + print("https://github.com/ACEsuit/mace-foundations/releases/tag/mace_mpa_0") + exit(1) + + # set up the calculator + # calc_params = {} + # calc = CHGNetCalculator() + calc_params = { 'model': script_dir/ ".." / ".." / "mace-mpa-0-medium.model" } + mace = mace_mp(**calc_params) + + from ase.build import bulk + from ase.io import write, read + + template = read(script_dir / ".." / "POSCAR_host_gb") + + bounds = [[0.20, 0, 0.18], [0.30, 1, 0.33]] + confinement_corner, confinement_cell = bounds_to_confinement(bounds, template) + + environment = Environment( + template=template, + symbols="C15", + confinement_cell=confinement_cell, + confinement_corner=confinement_corner, + ) + print("Environment: Setup") + # Database + db_path = "../db{}.db".format(database_index) # From input argument! + database = Database(filename=db_path, order=5) + sampler = MetropolisSampler(temperature=0.25, order=4) + + generator = RandomGenerator(**environment.get_confinement(), environment=environment, order=1) + + print("Generator: Setup") + ############################################################################## + # Search Settings: + ############################################################################## + + # With the model pre-relax we dont want to take many steps in the real potential! + # As we are training the model all the data is saved with the store_trajectory argument. + evaluator = LocalOptimizationEvaluator( + mace, + gets={"get_key": "candidates"}, + store_trajectory=False, + optimizer_run_kwargs={"fmax": 0.05, "steps": 200}, + order=3, + constraints=environment.get_constraints(), + ) + from agox.postprocessors.minimum_dist import MinimumDistPostProcess + + c1 = 0.8 + c2 = 3 + minimum_dist = MinimumDistPostProcess( + c1=c1, + c2=c2, + order=2.5, + ) + ############################################################################## + # Let get the show running! + ############################################################################## + + agox = AGOX(generator, minimum_dist, minimum_dist, database, evaluator, seed=seed) + + agox.run(N_iterations=1000) + + structure_data = database.get_all_structures_data() + # check iteration number has changed + iteration_check = -1 + unrlxd_structures = [] + rlxd_structures = [] + for idx, structure in enumerate(structure_data): + if structure["iteration"] != iteration_check: + iteration_check = structure["iteration"] + unrlxd_structures.append(database.db_to_atoms(structure)) + if idx != 0: + rlxd_structures.append(database.db_to_atoms(structure_data[idx-1])) + if len(rlxd_structures) != len(unrlxd_structures): + rlxd_structures.append(database.db_to_atoms(structure_data[-1])) + + print("Unrelaxed structures", len(unrlxd_structures)) + print("Relaxed structures", len(rlxd_structures)) + write(f"unrlxd_structures_seed{seed}.traj", unrlxd_structures) + write(f"rlxd_structures_seed{seed}.traj", rlxd_structures) + + +if __name__ == "__main__": + + rss_agox() \ No newline at end of file diff --git a/example/python_pkg/graphene_grain_boundary_learn/POSCAR_graphene b/example/python_pkg/graphene_grain_boundary_learn/POSCAR_graphene new file mode 100644 index 00000000..a6619dc4 --- /dev/null +++ b/example/python_pkg/graphene_grain_boundary_learn/POSCAR_graphene @@ -0,0 +1,10 @@ +C2 +1.0 + 1.2336456308015411 -2.1367369110836258 0.0000000000000000 + 1.2336456308015411 2.1367369110836258 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 10.0 +C +2 +direct + 0.0000000000000000 0.0000000000000000 0.2500000000000000 C0+ + 0.3333333333333330 0.6666666666666661 0.2500000000000000 C0+ diff --git a/example/python_pkg/graphene_grain_boundary_learn/POSCAR_host_gb b/example/python_pkg/graphene_grain_boundary_learn/POSCAR_host_gb new file mode 100644 index 00000000..fac81349 --- /dev/null +++ b/example/python_pkg/graphene_grain_boundary_learn/POSCAR_host_gb @@ -0,0 +1,105 @@ +C2+C2 + 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-0.00292948 -0.00872892 +C 2.50212332 5.01380732 7.62809941 0.01241147 0.00708765 0.02040207 +C 2.50630918 2.94559159 6.39752572 -0.01365379 0.00273189 -0.00222552 +C 2.50582145 6.07832553 6.60462590 -0.00123272 0.03090298 -0.00563109 diff --git a/example/python_pkg/requirements.txt b/example/python_pkg/requirements.txt index 4bbb1399..9cefbe69 100644 --- a/example/python_pkg/requirements.txt +++ b/example/python_pkg/requirements.txt @@ -1,4 +1,3 @@ mace-torch==0.3.12 chgnet==0.4.0 joblib==1.4.2 -ase>=3.23.0 diff --git a/example/python_pkg/visualisation/POSCAR_AABBCC_stack b/example/python_pkg/visualisation/POSCAR_AABBCC_stack new file mode 100644 index 00000000..70034a13 --- /dev/null +++ b/example/python_pkg/visualisation/POSCAR_AABBCC_stack @@ -0,0 +1,20 @@ +AABBCC vacuum +1.0 + 1.228133983 -2.127190457 0.000000000 + 1.228133983 2.127190457 0.000000000 + 0.000000000 0.000000000 21.520840786 +C +12 +direct + 0.666666666 0.333333333 0.251933742 + 0.000000000 0.000000000 0.251941534 + 0.666666666 0.333333333 0.081391799 + 0.000000000 0.000000000 0.081399590 + 0.333333333 0.666666666 0.585267076 + 0.666666666 0.333333333 0.585274867 + 0.333333333 0.666666666 0.414725132 + 0.666666666 0.333333333 0.414732923 + 0.000000000 0.000000000 0.918600409 + 0.333333333 0.666666666 0.918608200 + 0.000000000 0.000000000 0.748058465 + 0.333333333 0.666666666 0.748066257 diff --git a/example/python_pkg/visualisation/POSCAR_AA_stack b/example/python_pkg/visualisation/POSCAR_AA_stack new file mode 100644 index 00000000..60751a11 --- /dev/null +++ b/example/python_pkg/visualisation/POSCAR_AA_stack @@ -0,0 +1,10 @@ +AA stack +1.0 + 1.2279976842911540 -2.1269543807692060 0.0000000000000000 + 1.2279976842911540 2.1269543807692060 0.0000000000000000 + 0.0000000000000000 0.0000000000000000 3.6596614593024759 +C +2 +direct + 0.3333333333333330 0.6666666666666661 0.0000000000000000 C0+ + 0.6666666666666661 0.3333333333333330 0.0000000000000000 C0+ diff --git a/example/python_pkg/visualisation/POSCAR_ABAB_stack b/example/python_pkg/visualisation/POSCAR_ABAB_stack new file mode 100644 index 00000000..edb412af --- /dev/null +++ b/example/python_pkg/visualisation/POSCAR_ABAB_stack @@ -0,0 +1,32 @@ +ABAB vacuum +1.0 + 1.227975709 -2.126916320 0.000000000 + 1.227975709 2.126916320 0.000000000 + 0.000000000 0.000000000 54.715156838 +C +24 +direct + 0.000000000 0.000000000 0.031579449 + 0.666666666 0.333333333 0.238822903 + 0.666666666 0.333333333 0.094505113 + 0.000000000 0.000000000 0.094510430 + 0.666666666 0.333333333 0.301753883 + 0.333333333 0.666666666 0.031587736 + 0.000000000 0.000000000 0.238828220 + 0.333333333 0.666666666 0.301745596 + 0.666666666 0.333333333 0.364912783 + 0.333333333 0.666666666 0.572156236 + 0.333333333 0.666666666 0.427838446 + 0.666666666 0.333333333 0.427843763 + 0.333333333 0.666666666 0.635087216 + 0.000000000 0.000000000 0.364921069 + 0.666666666 0.333333333 0.572161553 + 0.000000000 0.000000000 0.635078930 + 0.333333333 0.666666666 0.698246116 + 0.000000000 0.000000000 0.905489569 + 0.000000000 0.000000000 0.761171779 + 0.333333333 0.666666666 0.761177096 + 0.000000000 0.000000000 0.968420550 + 0.666666666 0.333333333 0.698254403 + 0.333333333 0.666666666 0.905494886 + 0.666666666 0.333333333 0.968412263 diff --git a/example/python_pkg/visualisation/POSCAR_ABA_stack b/example/python_pkg/visualisation/POSCAR_ABA_stack new file mode 100644 index 00000000..44591425 --- /dev/null +++ b/example/python_pkg/visualisation/POSCAR_ABA_stack @@ -0,0 +1,20 @@ +ABA vacuum +1.0 + 1.228124980 -2.127174863 0.000000000 + 1.228124980 2.127174863 0.000000000 + 0.000000000 0.000000000 29.491878700 +C +12 +direct + 0.666666666 0.333333333 0.998371799 + 0.666666666 0.333333333 0.498371910 + 0.666666666 0.333333333 0.732787949 + 0.666666666 0.333333333 0.232790329 + 0.000000000 0.000000000 0.615837989 + 0.333333333 0.666666666 0.232787949 + 0.000000000 0.000000000 0.115837989 + 0.666666666 0.333333333 0.615840009 + 0.333333333 0.666666666 0.732790329 + 0.333333333 0.666666666 0.115840009 + 0.333333333 0.666666666 0.498371799 + 0.333333333 0.666666666 0.998371910 diff --git a/example/python_pkg/visualisation/POSCAR_ABC_stack b/example/python_pkg/visualisation/POSCAR_ABC_stack new file mode 100644 index 00000000..57629d53 --- /dev/null +++ b/example/python_pkg/visualisation/POSCAR_ABC_stack @@ -0,0 +1,14 @@ +ABC stack + 2.4500000000000002 + 1.0066380067671441 -0.0000007331712457 0.0000003579759198 + -0.5033196383284964 0.8717737197054177 -0.0000003579759198 + 0.0000009726444368 -0.0000005615565274 4.0456738842247359 + C + 6 +Direct + 0.9998104166167796 0.9996664427628408 0.9996638036663712 + 0.3331436245480242 0.6663332899081239 0.9997301605660306 + 0.3328565033263268 0.6661897228378959 0.3329667808200413 + 0.6661897228378950 0.3328565033263259 0.3330332191799555 + 0.9996664427628416 0.9998104166167796 0.6663361963336256 + 0.6663332899081230 0.3331436245480243 0.6662698394339662 diff --git a/example/python_pkg/visualisation/POSCAR_AB_stack b/example/python_pkg/visualisation/POSCAR_AB_stack new file mode 100644 index 00000000..745390a9 --- /dev/null +++ b/example/python_pkg/visualisation/POSCAR_AB_stack @@ -0,0 +1,12 @@ +AB stack +1.0 + 0.000000000 4.255049746 0.000000000 + 2.456364992 0.000000000 0.000000000 + 0.000000000 -1.163571728 -3.507435407 +C +4 +direct + 0.833330769 0.000000000 0.999957858 + 0.666669230 0.500000000 0.000042141 + 0.333330769 0.500000000 0.999957858 + 0.166669230 0.000000000 0.000042141 diff --git a/example/python_pkg/visualisation/POSCAR_diamond b/example/python_pkg/visualisation/POSCAR_diamond new file mode 100644 index 00000000..a7970e83 --- /dev/null +++ b/example/python_pkg/visualisation/POSCAR_diamond @@ -0,0 +1,16 @@ +diamond +1.0 + 3.560745109 0.000000000 0.000000000 + -0.000000000 3.560745109 0.000000000 + 0.000000000 0.000000000 3.560745109 +C +8 +direct + 0.00 0.00 0.50 + 0.25 0.25 0.75 + 0.00 0.50 0.00 + 0.25 0.75 0.25 + 0.50 0.00 0.00 + 0.75 0.25 0.25 + 0.50 0.50 0.50 + 0.75 0.75 0.75 diff --git a/example/python_pkg/visualisation/POSCAR_lonsdaleite b/example/python_pkg/visualisation/POSCAR_lonsdaleite new file mode 100644 index 00000000..621111b4 --- /dev/null +++ b/example/python_pkg/visualisation/POSCAR_lonsdaleite @@ -0,0 +1,12 @@ +lonsdaleite +1.0 + 1.251651409 -2.167923835 0.000000000 + 1.251651409 2.167923835 0.000000000 + 0.000000000 0.000000000 4.168968810 +C +4 +direct + 0.333333333 0.666666666 0.062805350 + 0.666666666 0.333333333 0.562805350 + 0.666666666 0.333333333 0.937194650 + 0.333333333 0.666666666 0.437194650 diff --git a/example/python_pkg/visualisation/convergence.ipynb b/example/python_pkg/visualisation/convergence.ipynb new file mode 100644 index 00000000..73c156e3 --- /dev/null +++ b/example/python_pkg/visualisation/convergence.ipynb @@ -0,0 +1,281 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "id": "3d6c2910", + "metadata": {}, + "outputs": [], + "source": [ + "import matplotlib.pyplot as plt\n", + "%matplotlib inline\n", + "\n", + "# matplotlib.use(\"Agg\")\n", + "\n", + "from ase.io import read\n", + "from ase.build import bulk\n", + "from raffle.generator import raffle_generator\n", + "from mace.calculators import mace_mp\n", + "# from agox.utils.replica_exchange.priors import get_prior\n", + "\n", + "import numpy as np" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9a20f9b1", + "metadata": {}, + "outputs": [], + "source": [ + "## Set up the plotting environment\n", + "# matplotlib.rcParams.update(matplotlib.rcParamsDefault)\n", + "plt.rc('text', usetex=True)\n", + "plt.rc('font', family='cmr10', size=12)\n", + "plt.rcParams[\"axes.formatter.use_mathtext\"] = True" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "1638df4b", + "metadata": {}, + "outputs": [], + "source": [ + "calc_params = { 'model': '../mace-mpa-0-medium.model' }\n", + "calc = mace_mp(**calc_params)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "ebd5a544", + "metadata": {}, + "outputs": [], + "source": [ + "Si_bulk = bulk(\"Si\", crystalstructure=\"diamond\", a=5.43)\n", + "Si_bulk.calc = calc\n", + "Si_reference_energy = Si_bulk.get_potential_energy() / len(Si_bulk)\n", + "Ge_bulk = bulk(\"Ge\", crystalstructure=\"diamond\", a=5.65)\n", + "Ge_bulk.calc = calc\n", + "Ge_reference_energy = Ge_bulk.get_potential_energy() / len(Ge_bulk)\n", + "\n", + "element_energies = {'Si': Si_reference_energy, 'Ge': Ge_reference_energy}" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "ad709154", + "metadata": {}, + "outputs": [], + "source": [ + "host = read(\"host.traj\")\n", + "host.calc = calc\n", + "structures = read(\"converted_db.traj\", index=\":\")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "f4ec10e6", + "metadata": {}, + "outputs": [], + "source": [ + "generator = raffle_generator(\n", + " history_len = 10,\n", + " host = host,\n", + " element_energies = element_energies,\n", + " kBT = 0.2\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "dfeb8c6e", + "metadata": {}, + "outputs": [], + "source": [ + "generator.distributions.create([Si_bulk, Ge_bulk])" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "aba0683d", + "metadata": {}, + "outputs": [], + "source": [ + "for i, structure in enumerate(structures):\n", + " print(structures[:i+1])" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9851ddd0", + "metadata": {}, + "outputs": [], + "source": [ + "convergence = []\n", + "for i, structure in enumerate(structures):\n", + " generator.distributions.update(structure)\n", + " convergence.append( generator.distributions.history_deltas[0])\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "670b7b74", + "metadata": {}, + "outputs": [], + "source": [ + "from matplotlib.scale import ScaleBase\n", + "from matplotlib.transforms import Transform\n", + "import numpy as np\n", + "\n", + "class CubeRootScale(ScaleBase):\n", + " name = 'cuberoot'\n", + "\n", + " def get_transform(self):\n", + " return self.CubeRootTransform()\n", + "\n", + " def set_default_locators_and_formatters(self, axis):\n", + " axis.set_major_locator(plt.MaxNLocator(integer=True))\n", + " axis.set_major_formatter(plt.FuncFormatter(lambda y, _: f\"{y**3:.2f}\"))\n", + "\n", + " class CubeRootTransform(Transform):\n", + " input_dims = output_dims = 1\n", + "\n", + " def transform_non_affine(self, a):\n", + " a = np.asarray(a)\n", + " return np.cbrt(a)\n", + "\n", + " def inverted(self):\n", + " return CubeRootScale.InvertedCubeRootTransform()\n", + "\n", + " class InvertedCubeRootTransform(Transform):\n", + " input_dims = output_dims = 1\n", + "\n", + " def transform_non_affine(self, a):\n", + " a = np.asarray(a)\n", + " return a #**3\n", + "\n", + " def inverted(self):\n", + " return CubeRootScale.CubeRootTransform()\n", + "\n", + "# Register the custom scale\n", + "import matplotlib.scale as mscale\n", + "mscale.register_scale(CubeRootScale)\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "3c61dc3e", + "metadata": {}, + "outputs": [], + "source": [ + "# plot convergence log plot as a function of the number of structures\n", + "# ax = plt.figure(figsize=(8, 6))\n", + "%matplotlib widget\n", + "fig = plt.figure(figsize=(8, 6))\n", + "ax = fig.add_subplot(1, 1, 1)\n", + "power = 1.0 #/ 3.0\n", + "plt.plot(np.arange(len(convergence)), [ x**power for x in convergence], color=\"black\", linestyle=\"-\", marker='o', markersize=3, linewidth=0.5, label='Convergence')\n", + "# change colour of line to black\n", + "\n", + "# add a window averaged line\n", + "window_size = 10\n", + "averaged = np.convolve([ x**power for x in convergence], np.ones(window_size)/window_size, mode='valid')\n", + "plt.plot(np.arange(window_size-1, len(convergence)), averaged, color='red', label='Window Averaged')\n", + "plt.legend()\n", + "\n", + "# add a cumulative average line\n", + "cumulative_average = np.cumsum([ x**power for x in convergence]) / np.arange(1, len(convergence)+1)\n", + "plt.plot(np.arange(len(convergence)), cumulative_average, color='blue', label='Cumulative Average')\n", + "plt.legend()\n", + "\n", + "ax.set_xlabel('Number of Structures', fontsize=20)\n", + "ax.set_ylabel('Convergence Metric', fontsize=20)\n", + "# plt.title('Convergence of the Raffle Generator')\n", + "plt.show()\n", + "\n", + "# set x and y limits\n", + "ax.set_xlim(0, len(convergence)+1)\n", + "ax.set_ylim(0, 1)\n", + "\n", + "# add y=0 line\n", + "ax.axhline(0, color='black', linestyle='--', linewidth=1.0)\n", + "\n", + "\n", + "\n", + "ax.set_yscale('cuberoot')\n", + "# # Desired original y-values (before cube root)\n", + "# --- Custom ticks in original (linear) space ---\n", + "major_linear = [0.0, 0.01, 0.1, 1.0]\n", + "\n", + "minor_linear = []\n", + "for major in major_linear:\n", + " minor_linear.extend([ major * 0.1 * i for i in range(1, 10)])\n", + "\n", + "# Convert to cube root space\n", + "major_cuberoot = [x**power for x in major_linear]\n", + "minor_cuberoot = [x**power for x in minor_linear]\n", + "\n", + "# Set major and minor ticks\n", + "ax.set_yticks(major_cuberoot)\n", + "ax.set_yticklabels([f\"{x:.2f}\" for x in major_linear])\n", + "ax.set_yticks(minor_cuberoot, minor=True)\n", + "\n", + "\n", + "# change x ticks\n", + "ax.xaxis.set_major_locator(plt.MultipleLocator(50))\n", + "ax.xaxis.set_minor_locator(plt.MultipleLocator(25))\n", + "\n", + "# have the ticks point intwards and on both sides\n", + "ax.tick_params(axis='both', which='major', direction='in', length=10, width=1)\n", + "ax.tick_params(axis='both', which='minor', direction='in', length=5, width=1)\n", + "ax.tick_params(axis='x', which='both', bottom=True, top=True)\n", + "ax.tick_params(axis='y', which='both', left=True, right=True)\n", + "\n", + "# set the legend font size\n", + "for label in (ax.get_xticklabels() + ax.get_yticklabels()):\n", + " label.set_fontsize(16)\n", + "ax.legend(fontsize=16)\n", + "\n", + "plt.savefig('convergence.pdf', bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "4230354a", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "raffle_env", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.8" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/example/python_pkg/visualisation/converted_db.traj b/example/python_pkg/visualisation/converted_db.traj new file mode 100644 index 00000000..c7bb99a2 Binary files /dev/null and b/example/python_pkg/visualisation/converted_db.traj differ diff --git a/example/python_pkg/visualisation/descriptor.ipynb b/example/python_pkg/visualisation/descriptor.ipynb new file mode 100644 index 00000000..d653eedc --- /dev/null +++ b/example/python_pkg/visualisation/descriptor.ipynb @@ -0,0 +1,305 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "id": "2010c09a", + "metadata": {}, + "outputs": [], + "source": [ + "# Iterative RAFFLE structure search\n", + "from ase.io import read\n", + "from ase import Atoms\n", + "from raffle.generator import raffle_generator\n", + "from mace.calculators import mace_mp\n", + "from chgnet.model import CHGNetCalculator\n", + "import matplotlib.pyplot as plt\n", + "import numpy as np\n", + "import pandas as pd" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "ac87b758", + "metadata": {}, + "outputs": [], + "source": [ + "generator = raffle_generator()\n", + "generator.distributions.set_history_len(10)\n", + "mace = mace_mp(model=\"medium\", dispersion=False, default_dtype=\"float32\", device='cpu')\n", + "chgnet = CHGNetCalculator()\n", + "calc = mace" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "fb5834ef", + "metadata": {}, + "outputs": [], + "source": [ + "host = Atoms('C', positions=[(0, 0, 0)], cell=[10, 10, 10], pbc=True)\n", + "host.calc = calc\n", + "generator.set_host(host)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "b9c4c302", + "metadata": {}, + "outputs": [], + "source": [ + "aa_stack = read(\"POSCAR_AA_stack\")\n", + "ab_stack = read(\"POSCAR_AB_stack\")\n", + "aabbcc_stack = read(\"POSCAR_AABBCC_stack\")\n", + "aba_stack = read(\"POSCAR_ABA_stack\")\n", + "abab_stack = read(\"POSCAR_ABAB_stack\")\n", + "lonsdaleite = read(\"POSCAR_lonsdaleite\")\n", + "diamond = read(\"POSCAR_diamond\")\n", + "\n", + "# 0 = mp-568806\n", + "# 1 = mp-169 = 0.001 OR mp-3347313 = 0.000\n", + "# 2 = mp-2516584 = 0.002\n", + "# 3 = mp-606949 = 0.006\n", + "# 4 = mp-569416 = 0.002\n", + "# 5 = mp-47 = 0.139\n", + "# 6 = mp-66 = 0.112" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5a5d183b", + "metadata": {}, + "outputs": [], + "source": [ + "aa_stack.calc = calc\n", + "ab_stack.calc = calc\n", + "aabbcc_stack.calc = calc\n", + "aba_stack.calc = calc\n", + "abab_stack.calc = calc\n", + "lonsdaleite.calc = calc\n", + "diamond.calc = calc" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "d7fe5192", + "metadata": {}, + "outputs": [], + "source": [ + "generator.distributions.set_element_energies(\n", + " {\n", + " \"C\": ab_stack.get_potential_energy() / len(ab_stack),\n", + " }\n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "139ae70d", + "metadata": {}, + "outputs": [], + "source": [ + "database = [\n", + " aa_stack,\n", + " ab_stack,\n", + " aabbcc_stack,\n", + " aba_stack,\n", + " abab_stack,\n", + " lonsdaleite,\n", + " diamond,\n", + "]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "3e711155", + "metadata": {}, + "outputs": [], + "source": [ + "### Optional parameters\n", + "generator.distributions.set_kBT(0.00001)\n", + "# generator.distributions.set_width([0.02, np.pi/200.0, np.pi/200.0])\n", + "# generator.distributions.set_cutoff_min([0.5, 0.0, 0.0])\n", + "# generator.distributions.set_cutoff_max([6.0, np.pi, np.pi])\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "ff7ef8c2", + "metadata": {}, + "outputs": [], + "source": [ + "### Explore the effect of excluding 3- and 4-body terms\n", + "# generator.distributions.set_radius_distance_tol([0.0, 0.0, 0.0, 0.0]) # 2-body\n", + "# generator.distributions.set_radius_distance_tol([1.5, 2.5, 0.0, 0.0]) # 2+3-body\n", + "# generator.distributions.set_radius_distance_tol([1.5, 2.5, 3.0, 6.0]) # 2+3+4-body" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "2677f485", + "metadata": {}, + "outputs": [], + "source": [ + "generator.distributions.create(database)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7579711c", + "metadata": {}, + "outputs": [], + "source": [ + "descriptor = generator.get_descriptor()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7bf54a55", + "metadata": {}, + "outputs": [], + "source": [ + "# Create a figure with 3 subplots side by side\n", + "fig, axes = plt.subplots(1, 3, figsize=(18, 5))\n", + "\n", + "# Plot for each n-body descriptor (2-body, 3-body, 4-body)\n", + "for j in range(3):\n", + " # Calculate x-axis values\n", + " x = np.arange(generator.distributions.cutoff_min[j],\n", + " generator.distributions.cutoff_max[j] + generator.distributions.width[j],\n", + " generator.distributions.width[j])\n", + "\n", + " # Plot on the respective subplot\n", + " for idx in range(len(descriptor[j])):\n", + " axes[j].plot(x, descriptor[j][idx,:])\n", + "\n", + " # Set labels and title for each subplot\n", + " axes[j].set_ylabel('Descriptor value')\n", + " axes[j].set_title(f'{j+2}-body descriptor')\n", + "\n", + "axes[0].set_xlabel('Distance (Å)')\n", + "axes[1].set_xlabel('3-body angle (radians)')\n", + "axes[2].set_xlabel('Improper dihedral angle (radians)')\n", + "plt.tight_layout()\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "36d87c69", + "metadata": {}, + "outputs": [], + "source": [ + "structures_dict = {\n", + " \"AA stacked\": aa_stack,\n", + " \"AB stacked\": ab_stack,\n", + " \"AABBCC stacked\": aabbcc_stack,\n", + " \"ABA stacked\": aba_stack,\n", + " \"ABAB stacked\": abab_stack,\n", + " \"lonsdaleite\": lonsdaleite,\n", + " \"diamond\": diamond,\n", + "}" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "27d97cbe", + "metadata": {}, + "outputs": [], + "source": [ + "n_body_dict = {\n", + " \"2-body\": [0.0, 0.0, 0.0, 0.0],\n", + " \"2+3-body\": [1.5, 2.5, 0.0, 0.0],\n", + " \"2+3+4-body\": [1.5, 2.5, 3.0, 6.0],\n", + "}" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "d42a7a66", + "metadata": {}, + "outputs": [], + "source": [ + "viability_dict = {}\n", + "ab_stack.calc = mace\n", + "ab_stack_energy_per_atom_mace = ab_stack.get_potential_energy() / len(ab_stack)\n", + "ab_stack.calc = chgnet\n", + "ab_stack_energy_per_atom_chgnet = ab_stack.get_potential_energy() / len(ab_stack)\n", + "for struc_name, structure in structures_dict.items():\n", + " structure.calc = mace\n", + " total_energy_mace = structure.get_potential_energy()\n", + " struc_energy_per_atom_mace = structure.get_potential_energy() / len(structure)\n", + " struc_chgnet = structure.copy()\n", + " struc_chgnet.calc = chgnet\n", + " total_energy_chgnet = struc_chgnet.get_potential_energy()\n", + " struc_energy_per_atom_chgnet = struc_chgnet.get_potential_energy() / len(struc_chgnet)\n", + " viability_dict[struc_name] = {\n", + " \"total energy (MACE)\": total_energy_mace,\n", + " \"total energy (CHGNet)\": total_energy_chgnet,\n", + " \"formation energy (MACE)\": struc_energy_per_atom_mace - ab_stack_energy_per_atom_mace,\n", + " \"formation energy (CHGNet)\": struc_energy_per_atom_chgnet - ab_stack_energy_per_atom_chgnet,\n", + " }\n", + "for key, value in n_body_dict.items():\n", + " generator.distributions.set_radius_distance_tol(value)\n", + " generator.distributions.create(database)\n", + "\n", + " for struc_name, structure in structures_dict.items():\n", + " viability_dict[struc_name][\"viability \"+key] = generator.evaluate(structure)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "bfc1172b", + "metadata": {}, + "outputs": [], + "source": [ + "viability_df = pd.DataFrame(viability_dict).T\n", + "viability_df" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "23ddc5c7", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "raffle_env", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.8" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/example/python_pkg/visualisation/fingerprint.ipynb b/example/python_pkg/visualisation/fingerprint.ipynb new file mode 100644 index 00000000..1eaa6162 --- /dev/null +++ b/example/python_pkg/visualisation/fingerprint.ipynb @@ -0,0 +1,234 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "id": "2010c09a", + "metadata": {}, + "outputs": [], + "source": [ + "# Iterative RAFFLE structure search\n", + "from ase.io import read\n", + "from raffle.generator import raffle_generator\n", + "from mace.calculators import mace_mp\n", + "import matplotlib.pyplot as plt\n", + "import numpy as np\n", + "from matplotlib.ticker import AutoMinorLocator" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "c1a88ff4", + "metadata": {}, + "outputs": [], + "source": [ + "# Set the font family and size to use for Matplotlib figures\n", + "plt.rc('text', usetex=True)\n", + "plt.rc('font', family='Computer Modern')\n", + "plt.rcParams.update({\n", + " \"figure.facecolor\": (1.0, 1.0, 1.0, 1.0), # red with alpha = 30%\n", + " \"axes.facecolor\": (1.0, 1.0, 1.0, 1.0), # green with alpha = 50%\n", + " \"savefig.facecolor\": (1.0, 1.0, 1.0, 0.0), # blue with alpha = 20%\n", + "})" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "ac87b758", + "metadata": {}, + "outputs": [], + "source": [ + "generator = raffle_generator()\n", + "calc = mace_mp(model=\"medium\", dispersion=False, default_dtype=\"float32\", device='cpu')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "b9c4c302", + "metadata": {}, + "outputs": [], + "source": [ + "aa_stack = read(\"POSCAR_AA_stack\")\n", + "ab_stack = read(\"POSCAR_AB_stack\")\n", + "abc_stack = read(\"POSCAR_ABC_stack\")\n", + "aabbcc_stack = read(\"POSCAR_AABBCC_stack\")\n", + "aba_stack = read(\"POSCAR_ABA_stack\")\n", + "abab_stack = read(\"POSCAR_ABAB_stack\")\n", + "lonsdaleite = read(\"POSCAR_lonsdaleite\")\n", + "diamond = read(\"POSCAR_diamond\")\n", + "\n", + "# 0 = mp-568806\n", + "# 1 = mp-169 = 0.001 OR mp-3347313 = 0.000\n", + "# 2 = mp-2516584 = 0.002\n", + "# 3 = mp-606949 = 0.006\n", + "# 4 = mp-569416 = 0.002\n", + "# 5 = mp-47 = 0.139\n", + "# 6 = mp-66 = 0.112" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5a5d183b", + "metadata": {}, + "outputs": [], + "source": [ + "aa_stack.calc = calc\n", + "ab_stack.calc = calc\n", + "abc_stack.calc = calc\n", + "aabbcc_stack.calc = calc\n", + "aba_stack.calc = calc\n", + "abab_stack.calc = calc\n", + "lonsdaleite.calc = calc\n", + "diamond.calc = calc" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "40882bbe", + "metadata": {}, + "outputs": [], + "source": [ + "# # change aa_stack to same height as ab_stack\n", + "# # this is to confirm that the differences in descriptor are not a result of different interlayer distances\n", + "# ab_height = ab_stack.get_cell()[2, 2]\n", + "# cell = aa_stack.get_cell()\n", + "# aa_height = cell[2, 2]\n", + "# cell[2, 2] = ab_height\n", + "# aa_stack.set_cell(cell, scale_atoms=True)\n", + "# aa_stack.calc = calc" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "2677f485", + "metadata": {}, + "outputs": [], + "source": [ + "aa_descriptor = generator.distributions.generate_fingerprint(aa_stack)\n", + "ab_descriptor = generator.distributions.generate_fingerprint(ab_stack)\n", + "abc_descriptor = generator.distributions.generate_fingerprint(abc_stack)\n", + "aba_descriptor = generator.distributions.generate_fingerprint(aba_stack)\n", + "abab_descriptor = generator.distributions.generate_fingerprint(abab_stack)\n", + "aabbcc_descriptor = generator.distributions.generate_fingerprint(aabbcc_stack)\n", + "lonsdaleite_descriptor = generator.distributions.generate_fingerprint(lonsdaleite)\n", + "diamond_descriptor = generator.distributions.generate_fingerprint(diamond)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7bf54a55", + "metadata": {}, + "outputs": [], + "source": [ + "# Create a figure with 3 subplots side by side\n", + "fig, axes = plt.subplots(1, 3, figsize=(18, 5))\n", + "\n", + "# Plot for each n-body function (2-body, 3-body, 4-body)\n", + "for j in range(3):\n", + " # Calculate x-axis values\n", + " x = np.arange(generator.distributions.cutoff_min[j],\n", + " generator.distributions.cutoff_max[j] + generator.distributions.width[j],\n", + " generator.distributions.width[j])\n", + "\n", + " # Plot on the respective subplot\n", + " axes[j].plot(x, aa_descriptor[j], label='AA stack')\n", + " axes[j].plot(x, ab_descriptor[j], label='AB stack')\n", + " axes[j].plot(x, abc_descriptor[j], label='ABC stack')\n", + " # axes[j].plot(x, aabbcc_descriptor[j], label='AABBCC stack')\n", + " # axes[j].plot(x, aba_descriptor[j], label='ABA stack')\n", + " # axes[j].plot(x, abab_descriptor[j], label='ABAB stack')\n", + " # axes[j].plot(x, lonsdaleite_descriptor[j], label='Lonsdaleite')\n", + " # axes[j].plot(x, diamond_descriptor[j], label='Diamond')\n", + "\n", + " # change line colours to be more distinct\n", + " axes[j].lines[0].set_color('black')\n", + " axes[j].lines[1].set_color('red')\n", + " axes[j].lines[2].set_color('dodgerblue')\n", + " # axes[j].set_title(f'{j+2}-body fingerprint')\n", + " axes[j].legend()\n", + "\n", + "axes[0].set_ylabel('Distribution function (arb. units)', fontsize=20)\n", + "axes[0].set_xlabel('Bond length (Å)', fontsize=20)\n", + "axes[1].set_xlabel('3-body angle (radians)', fontsize=20)\n", + "axes[2].set_xlabel('4-body angle (radians)', fontsize=20)\n", + "axes[0].set_xlim(0, 6)\n", + "axes[1].set_xlim(0, np.pi)\n", + "axes[2].set_xlim(0, np.pi)\n", + "\n", + "axes[0].set_ylim(0, None)\n", + "axes[1].set_ylim(0, 0.2)\n", + "axes[2].set_ylim(0, 0.1)\n", + "\n", + "# set the legend font size\n", + "for ax in axes:\n", + " for label in (ax.get_xticklabels() + ax.get_yticklabels()):\n", + " label.set_fontsize(16)\n", + " ax.legend(fontsize=16)\n", + "\n", + "# reduce number of ticks to five at most\n", + "axes[0].xaxis.set_major_locator(plt.MaxNLocator(3))\n", + "axes[0].yaxis.set_major_locator(plt.MaxNLocator(3))\n", + "\n", + "# set x ticks to 0, 1, 2, 3\n", + "axes[1].set_xticks([0, 1, 2, 3])\n", + "axes[2].set_xticks([0, 1, 2, 3])\n", + "axes[1].set_yticks([0, 0.1, 0.2])\n", + "axes[2].set_yticks([0, 0.05, 0.1])\n", + "\n", + "# have the ticks point intwards and on both sides\n", + "for ax in axes:\n", + " ax.tick_params(axis='both', which='major', direction='in', length=10, width=1)\n", + " ax.tick_params(axis='both', which='minor', direction='in', length=5, width=1)\n", + " ax.tick_params(axis='x', which='major', length=10, bottom=True, top=True)\n", + " ax.tick_params(axis='y', which='major', length=10, left=True, right=True)\n", + "\n", + "# add minor ticks to all axes\n", + "for ax in axes:\n", + " ax.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + " ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + "\n", + "plt.tight_layout()\n", + "plt.show()\n", + "\n", + "# save as a pdf\n", + "fig.savefig(\"fingerprints.pdf\", bbox_inches='tight', dpi=300)\n" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7a215eb5", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "raffle_env", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.8" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/example/python_pkg/visualisation/host.traj b/example/python_pkg/visualisation/host.traj new file mode 100644 index 00000000..8564c988 Binary files /dev/null and b/example/python_pkg/visualisation/host.traj differ diff --git a/example/python_pkg/visualisation/probability_density.ipynb b/example/python_pkg/visualisation/probability_density.ipynb new file mode 100644 index 00000000..39b3ab48 --- /dev/null +++ b/example/python_pkg/visualisation/probability_density.ipynb @@ -0,0 +1,463 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "id": "8f4453d0", + "metadata": {}, + "outputs": [], + "source": [ + "from raffle.generator import raffle_generator\n", + "from ase.io import read\n", + "from ase import build\n", + "import numpy as np\n", + "import re\n", + "\n", + "import matplotlib.pyplot as plt\n", + "from matplotlib import colors\n", + "from scipy.interpolate import griddata\n", + "from scipy.spatial import cKDTree\n", + "import ipywidgets as widgets\n", + "from ipywidgets import interactive\n", + "%matplotlib widget\n", + "import matplotlib.pyplot as plt\n", + "from matplotlib.ticker import AutoMinorLocator\n", + "\n", + "from IPython.display import display\n", + "import ipywidgets as widgets\n", + "import tkinter as tk\n", + "from tkinter import filedialog" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9c2804ee", + "metadata": {}, + "outputs": [], + "source": [ + "# Set the font family and size to use for Matplotlib figures\n", + "plt.rc('text', usetex=True)\n", + "plt.rc('font', family='Computer Modern')\n", + "plt.rcParams.update({\n", + " \"figure.facecolor\": (1.0, 1.0, 1.0, 1.0), # red with alpha = 30%\n", + " \"axes.facecolor\": (1.0, 1.0, 1.0, 1.0), # green with alpha = 50%\n", + " \"savefig.facecolor\": (1.0, 1.0, 1.0, 0.0), # blue with alpha = 20%\n", + "})" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "aa42e5ab", + "metadata": {}, + "outputs": [], + "source": [ + "# Load the MACE model\n", + "from pathlib import Path\n", + "from mace.calculators import mace_mp\n", + "\n", + "calc_params = { 'model': \"../mace-mpa-0-medium.model\" }\n", + "calc = mace_mp(**calc_params)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "8ac96ea9", + "metadata": {}, + "outputs": [], + "source": [ + "# Set up the generator\n", + "generator = raffle_generator()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "e292ed4a", + "metadata": {}, + "outputs": [], + "source": [ + "\n", + "# set up the host\n", + "Si_bulk = build.bulk(\"Si\", crystalstructure=\"diamond\", a=5.43)\n", + "Si_bulk.calc = calc\n", + "Si_reference_energy = Si_bulk.get_potential_energy() / len(Si_bulk)\n", + "Si_cubic = build.make_supercell(Si_bulk, [[-1, 1, 1], [1, -1, 1], [1, 1, -1]])\n", + "Ge_bulk = build.bulk(\"Ge\", crystalstructure=\"diamond\", a=5.65)\n", + "Ge_bulk.calc = calc\n", + "Ge_cubic = build.make_supercell(Ge_bulk, [[-1, 1, 1], [1, -1, 1], [1, 1, -1]])\n", + "Ge_reference_energy = Ge_bulk.get_potential_energy() / len(Ge_bulk)\n", + "\n", + "Si_supercell = build.make_supercell(Si_cubic, [[2, 0, 0], [0, 2, 0], [0, 0, 1]])\n", + "Ge_supercell = build.make_supercell(Ge_cubic, [[2, 0, 0], [0, 2, 0], [0, 0, 1]])\n", + "\n", + "Si_surface = build.surface(Si_supercell, indices=(0, 0, 1), layers=2)\n", + "Ge_surface = build.surface(Ge_supercell, indices=(0, 0, 1), layers=2)\n", + "\n", + "Si_slab = build.surface(Si_supercell, indices=(0, 0, 1), layers=2, vacuum=12, periodic=True)\n", + "Si_slab.calc = calc\n", + "Ge_slab = build.surface(Ge_supercell, indices=(0, 0, 1), layers=2, vacuum=12, periodic=True)\n", + "Ge_slab.calc = calc\n", + "\n", + "host = build.stack(Si_surface, Ge_surface, axis=2, distance= 5.43/2 + 5.65/2)\n", + "cell = host.get_cell()\n", + "cell[2, 2] -= 3.8865 # (5.43 + 5.65) / 2 * 3/4\n", + "host.set_cell(cell, scale_atoms=False)\n", + "\n", + "# Set up the database and the reference energies\n", + "generator.distributions.set_element_energies(\n", + " {\n", + " 'Si': Si_reference_energy,\n", + " 'Ge': Ge_reference_energy,\n", + " }\n", + ")\n", + "database = [ Si_bulk, Ge_bulk ]\n", + "database = read(\"../Si-Ge_learn/DRAFFLE/DOutput/rlxd_structures_seed0.traj\", index=\":\")\n", + "species = \"SiGe\"\n", + "# bounds = [[0, 0, 0.34], [1, 1, 0.52]]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9f07a454", + "metadata": {}, + "outputs": [], + "source": [ + "# # Set up the database and the reference energies\n", + "# host = read(\"../graphene_grain_boundary_learn/POSCAR_host_gb\")\n", + "# graphene = read(\"../graphene_grain_boundary_learn/POSCAR_graphene\")\n", + "# h2 = build.molecule(\"H2\")\n", + "# database = [host]\n", + "# generator.distributions.set_element_energies(\n", + "# {\n", + "# 'C': 0.0,\n", + "# }\n", + "# )\n", + "# species = \"C\"\n", + "# bounds = [[0.0, 0.0, 0.0], [1.0, 1.0, 1.0]]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "1ed3573e", + "metadata": {}, + "outputs": [], + "source": [ + "# Learng the RAFFLE descriptor\n", + "generator.distributions.create(database, deallocate_systems=True)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "0f0b573a", + "metadata": {}, + "outputs": [], + "source": [ + "# Set up the species list\n", + "species_name_list = re.findall(r'[A-Z][a-z]?\\d*', species)\n", + "species_name_list = [re.sub(r'\\d+', '', s) for s in species_name_list]" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "9a85baf0", + "metadata": {}, + "outputs": [], + "source": [ + "# Return the probability density\n", + "probability_density, grid = generator.get_probability_density(host, species=species, grid_spacing=0.1, return_grid=True)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "65c7b982", + "metadata": {}, + "outputs": [], + "source": [ + "descriptor = generator.get_descriptor()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "e192283a", + "metadata": {}, + "outputs": [], + "source": [ + "# Create a figure with 3 subplots side by side\n", + "fig, axes = plt.subplots(1, 3, figsize=(18, 5))\n", + "\n", + "# Plot for each n-body descriptor (2-body, 3-body, 4-body)\n", + "for j in range(3):\n", + " # Calculate x-axis values\n", + " x = np.arange(generator.distributions.cutoff_min[j],\n", + " generator.distributions.cutoff_max[j] + generator.distributions.width[j],\n", + " generator.distributions.width[j])\n", + "\n", + " # Plot on the respective subplot\n", + " for idx in range(len(descriptor[j])):\n", + " axes[j].plot(x, descriptor[j][idx,:])\n", + "\n", + " # Set labels and title for each subplot\n", + " axes[j].set_ylabel('Descriptor value')\n", + " axes[j].set_title(f'{j+2}-body descriptor')\n", + "\n", + "axes[0].set_xlabel('Distance (Å)')\n", + "axes[1].set_xlabel('3-body angle (radians)')\n", + "axes[2].set_xlabel('Improper dihedral angle (radians)')\n", + "plt.tight_layout()\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "f9ca61bc", + "metadata": {}, + "outputs": [], + "source": [ + "# Conver the probability density to a meshgrid\n", + "species_list = range(probability_density.shape[0]-4)\n", + "\n", + "cell = host.get_cell()\n", + "a = np.linalg.norm(cell[0])\n", + "b = np.linalg.norm(cell[1])\n", + "c = np.linalg.norm(cell[2])\n", + "\n", + "x_min = a * ( 0.0 )\n", + "x_max = a * ( 1.0 - 1.0/grid[0] )\n", + "y_min = b * ( 0.0 )\n", + "y_max = b * ( 1.0 - 1.0/grid[1] )\n", + "z_min = c * ( 0.0 )\n", + "z_max = c * ( 1.0 - 1.0/grid[2] )\n", + "\n", + "# Create a 3D grid\n", + "grid_x, grid_y, grid_z = np.mgrid[x_min:x_max:complex(grid[0]), y_min:y_max:complex(grid[1]), z_min:z_max:complex(grid[2])]\n", + "grid_points = np.vstack((grid_x.ravel(), grid_y.ravel(), grid_z.ravel())).T" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "81708d84", + "metadata": {}, + "outputs": [], + "source": [ + "# Extract the coordinates and values\n", + "x = probability_density[0]\n", + "y = probability_density[1]\n", + "z = probability_density[2]\n", + "# scale the data positions\n", + "x = x * a\n", + "y = y * b\n", + "z = z * c\n", + "\n", + "void = probability_density[3]\n", + "\n", + "# Populate the grid with the values\n", + "grid_values = []\n", + "distance_threshold = 1e-3\n", + "for spec in sorted(set(species_list)):\n", + " values = probability_density[spec+4]\n", + "\n", + " # Calculate distances to the nearest known data point\n", + " tree = cKDTree(np.c_[x, y, z])\n", + " distances, _ = tree.query(grid_points, k=1)\n", + " \n", + " # Interpolate data onto the 3D grid\n", + " grid_values.append(griddata((x, y, z), values, (grid_x, grid_y, grid_z), method='nearest', fill_value=0.0))\n", + " # grid_values[spec] = np.nan_to_num(grid_values)\n", + "\n", + " # Reshape distances to match the grid shape\n", + " distances = distances.reshape(grid_values[spec-1].shape)\n", + "\n", + " # Set threshold for distance (e.g., 1 unit)\n", + " grid_values[spec-1][distances > distance_threshold] = 0 # Set to zero for points beyond the threshold" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "11b8644c", + "metadata": {}, + "outputs": [], + "source": [ + "# Set up interactive sliders\n", + "slice_slider = widgets.FloatSlider(value=0.5, min=0, max=1-0.01, step=0.01, description='Slice Position:')\n", + "axis_selector = widgets.RadioButtons(options=['a', 'b', 'c', 'ab'], description='Axis:', value='c')\n", + "species_selector = widgets.Dropdown(options=sorted(set(species_list)), description='Species:')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5a6c43a8", + "metadata": {}, + "outputs": [], + "source": [ + "# Define the 2D plotting function\n", + "def plot_2d_slice(slice_level, species, axis):\n", + " plt.clf() # Clear the current figure\n", + "\n", + " norm = colors.PowerNorm(gamma=0.5)\n", + " plane_label = ''\n", + " # Normalize slice level to the grid range\n", + " if axis == 'c':\n", + " slice_idx = int(slice_level * grid[2])\n", + " slice_data = grid_values[species-1][:, :, slice_idx]\n", + " plt.imshow(slice_data.T, extent=(x_min, x_max, y_min, y_max), origin='lower', cmap='viridis', norm=norm, aspect='auto')\n", + " plt.xlabel('$x$ (\\AA)')\n", + " plt.ylabel('$y$ (\\AA)')\n", + " plane_label = '$p_{3}$'\n", + " elif axis == 'b':\n", + " slice_idx = int(slice_level * grid[1])\n", + " slice_data = grid_values[species-1][:, slice_idx, :]\n", + " plt.imshow(slice_data.T, extent=(x_min, x_max, z_min, z_max), origin='lower', cmap='viridis', norm=norm, aspect='auto')\n", + " plt.xlabel('$x$ (\\AA)')\n", + " plt.ylabel('$z$ (\\AA)')\n", + " plane_label = '$p_{4}$'\n", + " elif axis == 'a':\n", + " slice_idx = int(slice_level * grid[0])\n", + " slice_data = grid_values[species-1][slice_idx, :, :]\n", + " plt.imshow(slice_data.T, extent=(y_min, y_max, z_min, z_max), origin='lower', cmap='viridis', norm=norm, aspect='auto')\n", + " plt.xlabel('$y$ (\\AA)')\n", + " plt.ylabel('$z$ (\\AA)')\n", + " plane_label = '$p_{1}$'\n", + " elif axis == 'ab':\n", + " # get diagonal list of idx\n", + " slice_idx_xy = [\n", + " ( \n", + " round( ( -0.5 + slice_level ) * (grid[0] + 1) ) + i,\n", + " round( ( -0.5 + slice_level ) * (grid[1] + 1) ) + j\n", + " ) for i, j in zip(range(grid[0],-1,-1), range(grid[1]+1))\n", + " if ( round( ( -0.5 + slice_level ) * (grid[0] + 1) ) + i ) >= 0 and ( round( ( -0.5 + slice_level ) * (grid[0] + 1) ) + i ) < grid[0] and\n", + " ( round( ( -0.5 + slice_level ) * (grid[1] + 1) ) + j ) >= 0 and ( round( ( -0.5 + slice_level ) * (grid[1] + 1) ) + j ) < grid[1]\n", + " ]\n", + " slice_idx_x = [ i for i, j in slice_idx_xy ]\n", + " slice_idx_y = [ j for i, j in slice_idx_xy ]\n", + " slice_data = grid_values[species-1][slice_idx_x, slice_idx_y, :]\n", + " min_loc = 0.0\n", + " max_loc = np.sqrt( (len(slice_idx_x) * a / grid[0])**2 + (len(slice_idx_y) * b / grid[1])**2 )\n", + " plt.imshow(slice_data.T, extent=(min_loc, max_loc, z_min, z_max), origin='lower', cmap='viridis', norm=norm, aspect='auto')\n", + " plt.xlabel(r'$xy$ (\\AA)')\n", + " plt.ylabel('$z$ (\\AA)')\n", + " plane_label = '$p_{2}$'\n", + "\n", + " plt.title(f'Plane {plane_label}', fontsize=25, y=1.0, pad=10)\n", + " min_val = min(grid_value.min() for grid_value in grid_values)\n", + " max_val = max(grid_value.max() for grid_value in grid_values)\n", + " plt.clim(min_val, max_val)\n", + " cbar = plt.colorbar(label='Viability', orientation='vertical', fraction=0.085, pad=0.02)\n", + " ax = plt.gca()\n", + " # ax.set_aspect('equal')\n", + " # Set tick and label font size\n", + " ax.tick_params(axis='both', which='major', labelsize=20)\n", + " \n", + " # Create a custom colormap where zero values are colored grey\n", + " cmap = plt.cm.viridis.copy()\n", + " cmap.set_bad('grey')\n", + " slice_data = np.ma.masked_where(slice_data < 1e-8, slice_data)\n", + " plt.imshow(slice_data.T, extent=ax.get_images()[0].get_extent(), origin='lower', cmap=cmap, norm=norm, aspect='auto')\n", + " ax.set_aspect('equal')\n", + " \n", + " plt.xlabel(plt.gca().get_xlabel(), fontsize=25)\n", + " plt.ylabel(plt.gca().get_ylabel(), fontsize=25)\n", + " ax.xaxis.set_major_locator(plt.MaxNLocator(4))\n", + " ax.yaxis.set_major_locator(plt.MaxNLocator(4))\n", + " ax.xaxis.set_minor_locator(AutoMinorLocator(2))\n", + " ax.yaxis.set_minor_locator(AutoMinorLocator(2))\n", + " cbar.ax.tick_params(labelsize=20)\n", + " cbar.set_label(r'$P_{\\mathrm{'+species_name_list[species-1]+r'}}$', fontsize=25)\n", + " # cbar.set_ticks(np.linspace(min_val, max_val, 4))\n", + " cbar.ax.yaxis.set_major_locator(plt.MaxNLocator(nbins=4))\n", + " cbar.ax.minorticks_on()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "b567adce", + "metadata": {}, + "outputs": [], + "source": [ + "# Save the current plot as a PDF\n", + "def save_plot(b):\n", + " slice_level = slice_slider_2d.value\n", + " species = species_selector_2d.value\n", + " axis = axis_selector_2d.value\n", + " plot_2d_slice(slice_level, species, axis)\n", + " # Open file dialog to select file path and name\n", + " root = tk.Tk()\n", + " root.withdraw() # Hide the root window\n", + " file_path = filedialog.asksaveasfilename(defaultextension=\".pdf\", filetypes=[(\"PDF files\", \"*.pdf\")])\n", + " if file_path:\n", + " fig = plt.gcf()\n", + " fig.patch.set_facecolor('none') # Set the face color to white\n", + " ax = plt.gca()\n", + " ax.patch.set_facecolor('none') # Set the axes face color to white\n", + " plt.savefig(file_path, bbox_inches='tight', pad_inches=0, facecolor=fig.get_facecolor(), edgecolor='none')\n", + " print(f'Plot saved as {file_path}')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "ec553454", + "metadata": {}, + "outputs": [], + "source": [ + "# Create the figure for the 2D plot\n", + "plt.figure(figsize=(8, 6))\n", + "\n", + "save_button = widgets.Button(description=\"Save Plot\")\n", + "save_button.on_click(save_plot)\n", + "display(save_button)\n", + "\n", + "# Set up interactive sliders for 2D plot\n", + "slice_slider_2d = widgets.FloatSlider(value=0.5, min=0, max=1-0.01, step=0.01, description='Slice Position:')\n", + "axis_selector_2d = widgets.RadioButtons(options=['a', 'b', 'c', 'ab'], description='Axis:', value='c')\n", + "species_selector_2d = widgets.Dropdown(options=sorted(set(species_list)), description='Species:')\n", + "\n", + "# Set up interactive plot for 2D slices\n", + "interactive_plot_2d = interactive(plot_2d_slice, slice_level=slice_slider_2d, axis=axis_selector_2d, species=species_selector_2d)\n", + "interactive_plot_2d" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "a3cb8a3b", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "raffle_env", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.8" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/fpm.toml b/fpm.toml index 1d20e09e..788e755b 100644 --- a/fpm.toml +++ b/fpm.toml @@ -1,5 +1,5 @@ name = "raffle" -version = "1.0.1" +version = "1.1.0" author = "Ned Thaddeus Taylor" maintainer = "n.t.taylor@exeter.ac.uk" description = "A Fortran library and executable for structure prediction at material interfaces" diff --git a/pyproject.toml b/pyproject.toml index 6ed129ff..0b907a31 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -31,6 +31,7 @@ build.verbose = false name = "raffle" dynamic = ["version"] dependencies = [ + "ase>=3.23.0", "numpy>=1.26.4,<=2.2", "f90wrap>=0.2.14,<=0.2.16", ] @@ -44,12 +45,12 @@ description = "A material interface structure prediction package" readme = "README.md" license = { text = 'GNU General Public License v3.0 or later'} classifiers = [ - "Development Status :: 4 - Beta", + "Development Status :: 5 - Production/Stable", "Intended Audience :: Science/Research", "Programming Language :: Python :: 3.11", "Programming Language :: Python :: 3.12", "Programming Language :: Python :: 3.13", - "Programming Language :: Fortran", + "Programming Language :: Fortran", "License :: OSI Approved :: GNU General Public License v3 (GPLv3)", "Operating System :: OS Independent", ] @@ -61,8 +62,6 @@ Repository = "https://github.com/ExeQuantCode/raffle" Issues = "https://github.com/ExeQuantCode/raffle/issues" [project.optional-dependencies] -ase = ["ase>=3.23.0"] -no-ase = [] tests = [ "pytest", "pytest-cov", diff --git a/src/fortran/lib/mod_cache.f90 b/src/fortran/lib/mod_cache.f90 new file mode 100644 index 00000000..579e9a9e --- /dev/null +++ b/src/fortran/lib/mod_cache.f90 @@ -0,0 +1,32 @@ +module raffle__cache + use raffle__constants, only: real32 + implicit none + + private + public :: store_probability_density, retrieve_probability_density + + real(real32), allocatable, dimension(:,:), save :: cached_probability_density + +contains + + subroutine store_probability_density(probability_density) + implicit none + real(real32), intent(in) :: probability_density(:,:) + if (allocated(cached_probability_density)) & + deallocate(cached_probability_density) + allocate(cached_probability_density, source = probability_density) + + end subroutine store_probability_density + + function retrieve_probability_density() result(probability_density) + implicit none + real(real32), allocatable :: probability_density(:,:) + if(.not.allocated(cached_probability_density)) then + write(0,*) "Probability density not allocated. Returning zero array." + probability_density = 0._real32 + else + allocate(probability_density, source = cached_probability_density) + end if + end function retrieve_probability_density + +end module raffle__cache diff --git a/src/fortran/lib/mod_constants.f90 b/src/fortran/lib/mod_constants.f90 index 78ca0a32..660a0e49 100644 --- a/src/fortran/lib/mod_constants.f90 +++ b/src/fortran/lib/mod_constants.f90 @@ -5,6 +5,7 @@ module raffle__constants !! library. implicit none integer, parameter, public :: real32 = Selected_real_kind(6,37)!(15,307) + real(real32), parameter, public :: tau = 8._real32 * atan(1._real32) real(real32), parameter, public :: pi = 4._real32 * atan(1._real32) real(real32), parameter, public :: c = 0.26246582250210965422_real32 real(real32), parameter, public :: c_vasp = 0.262465831_real32 diff --git a/src/fortran/lib/mod_dist_calcs.f90 b/src/fortran/lib/mod_dist_calcs.f90 index 6ea8c930..4ad1db03 100644 --- a/src/fortran/lib/mod_dist_calcs.f90 +++ b/src/fortran/lib/mod_dist_calcs.f90 @@ -5,7 +5,7 @@ module raffle__dist_calcs !! and other points in the system. use raffle__constants, only: pi,real32 use raffle__geom_rw, only: basis_type - use raffle__misc_linalg, only: modu, get_angle + use raffle__misc_linalg, only: get_angle implicit none @@ -20,8 +20,9 @@ module raffle__dist_calcs contains !############################################################################### - pure function get_min_dist(basis,loc,lignore_close,axis,labove,lreal,tol, & - ignore_list) result(output) + pure function get_min_dist( & + basis, loc, lignore_close, axis, labove, lreal, tol & + ) result(output) !! Return the minimum distance between a point and the nearest atom !! in a cell. !! @@ -44,8 +45,6 @@ pure function get_min_dist(basis,loc,lignore_close,axis,labove,lreal,tol, & !! The tolerance for the distance. logical, intent(in), optional :: labove, lreal !! If true, return the real distance, otherwise return the vector. - integer, dimension(:,:), intent(in), optional :: ignore_list - !! List of atoms to ignore. real(real32), dimension(3) :: output !! The minimum distance between the point and the nearest atom. @@ -84,13 +83,9 @@ pure function get_min_dist(basis,loc,lignore_close,axis,labove,lreal,tol, & output = 0._real32 do js = 1, basis%nspec atmloop: do ja = 1, basis%spec(js)%num - if(present(ignore_list))then - do i = 1, size(ignore_list,2), 1 - if(all(ignore_list(:,i).eq.[js,ja])) cycle atmloop - end do - end if + if(.not.basis%spec(js)%atom_mask(ja)) cycle atmloop vdtmp1 = basis%spec(js)%atom(ja,:3) - loc - if(lignore_close.and.modu(vdtmp1).lt.tol_) cycle atmloop + if(lignore_close.and.norm2(vdtmp1).lt.tol_) cycle atmloop if(axis_.gt.0)then if(abs(vdtmp1(axis_)).lt.tol_) cycle atmloop if(labove_)then @@ -102,7 +97,7 @@ pure function get_min_dist(basis,loc,lignore_close,axis,labove,lreal,tol, & vdtmp1 = vdtmp1 - ceiling(vdtmp1 - 0.5_real32) end if vdtmp2 = matmul(vdtmp1,basis%lat) - dtmp1 = modu(vdtmp2) + dtmp1 = norm2(vdtmp2) if(dtmp1.lt.min_bond)then min_bond = dtmp1 if(lreal_)then @@ -143,7 +138,7 @@ pure function get_min_dist_between_point_and_atom(basis,loc,atom) result(dist) vec = loc - basis%spec(atom(1))%atom(atom(2),:3) vec = vec - ceiling(vec - 0.5_real32) vec = matmul(vec,basis%lat) - dist = modu(vec) + dist = norm2(vec) end function get_min_dist_between_point_and_atom !############################################################################### @@ -151,7 +146,7 @@ end function get_min_dist_between_point_and_atom !############################################################################### pure function get_min_dist_between_point_and_species( & - basis, loc, species, ignore_list) result(dist) + basis, loc, species) result(dist) !! Return the minimum distance between a point and a species in a cell. !! !! This function returns the minimum distance between a point and any @@ -165,8 +160,6 @@ pure function get_min_dist_between_point_and_species( & !! The index of the species in the cell. real(real32), dimension(3), intent(in) :: loc !! The location of the point (in crystal coordinates). - integer, dimension(:,:), intent(in), optional :: ignore_list - !! List of atoms to ignore. real(real32) :: dist !! The minimum distance between the point and the species. @@ -181,15 +174,11 @@ pure function get_min_dist_between_point_and_species( & dist = huge(0._real32) atom_loop: do ia = 1,basis%spec(species)%num - if(present(ignore_list))then - do i = 1, size(ignore_list,2), 1 - if(all(ignore_list(:,i).eq.[species,ia])) cycle atom_loop - end do - end if + if(.not.basis%spec(species)%atom_mask(ia)) cycle atom_loop vec = loc - basis%spec(species)%atom(ia,:3) vec = vec - ceiling(vec - 0.5_real32) vec = matmul(vec, basis%lat) - rtmp1 = modu(vec) + rtmp1 = norm2(vec) if( rtmp1 .lt. dist ) dist = rtmp1 end do atom_loop @@ -220,7 +209,7 @@ pure function get_dist_between_point_and_atom(basis,loc,atom) result(dist) vec = loc - basis%spec(atom(1))%atom(atom(2),:3) vec = matmul(vec,basis%lat) - dist = modu(vec) + dist = norm2(vec) end function get_dist_between_point_and_atom !############################################################################### diff --git a/src/fortran/lib/mod_distribs.f90 b/src/fortran/lib/mod_distribs.f90 index ca21f1a9..9a7882d0 100644 --- a/src/fortran/lib/mod_distribs.f90 +++ b/src/fortran/lib/mod_distribs.f90 @@ -5,11 +5,11 @@ module raffle__distribs !! fucntions for individual materials. !! The distribution functions are used as fingerprints for atomic structures !! to identify similarities and differences between structures. - use raffle__constants, only: real32, pi + use raffle__constants, only: real32, pi, tau use raffle__io_utils, only: stop_program, print_warning use raffle__misc, only: strip_null, sort_str use raffle__misc_maths, only: triangular_number - use raffle__misc_linalg, only: get_angle, get_improper_dihedral_angle, modu + use raffle__misc_linalg, only: get_angle, get_improper_dihedral_angle use raffle__geom_rw, only: basis_type, get_element_properties use raffle__geom_extd, only: extended_basis_type use raffle__element_utils, only: & @@ -17,12 +17,12 @@ module raffle__distribs element_database, element_bond_database implicit none - + private public :: distribs_base_type, distribs_type, get_distrib - - + + type :: distribs_base_type !! Base type for distribution functions. real(real32), dimension(:,:), allocatable :: df_2body @@ -31,6 +31,9 @@ module raffle__distribs !! 3-body distribution function. real(real32), dimension(:,:), allocatable :: df_4body !! 4-body distribution function. + contains + procedure, pass(this) :: compare + !! Compare this distribution function with another. end type distribs_base_type type, extends(distribs_base_type) :: distribs_type @@ -60,6 +63,7 @@ module raffle__distribs !! Weights for the 2-body and species distribution functions. contains procedure, pass(this) :: calculate + !! Calculate the distribution functions for the structure. end type distribs_type @@ -131,7 +135,7 @@ subroutine calculate(this, basis, & nbins, width, sigma, cutoff_min, cutoff_max, radius_distance_tol) !! Calculate the distribution functions for the container. !! - !! This procedure calculates the 2-, 3-, and 4-body distribution function + !! This procedure calculates the 2-, 3-, and 4-body distribution function !! for a given atomic structure (i.e. basis). implicit none @@ -172,7 +176,7 @@ subroutine calculate(this, basis, & !! Loop index. integer :: num_pairs !! Number of pairs and angles. - real(real32) :: bondlength + real(real32) :: bondlength, rtmp1, dist_max_smooth, dist_min_smooth !! Temporary real variables. logical :: success !! Boolean for success. @@ -182,6 +186,8 @@ subroutine calculate(this, basis, & !! Basis for storing neighbour data. real(real32), dimension(3) :: eta !! Parameters for the distribution functions. + real(real32), dimension(4) :: tolerances + !! Tolerance for the distance between atoms for 3- and 4-body. real(real32), allocatable, dimension(:) :: angle_list, bondlength_list, & distance !! Temporary real arrays. @@ -223,7 +229,7 @@ subroutine calculate(this, basis, & else radius_distance_tol_ = [1.5_real32, 2.5_real32, 3._real32, 6._real32] end if - + !--------------------------------------------------------------------------- @@ -294,10 +300,10 @@ subroutine calculate(this, basis, & allocate(neighbour_basis%spec(1)) allocate(neighbour_basis%image_spec(1)) allocate(neighbour_basis%spec(1)%atom( & - sum(basis_extd%spec(:)%num)+sum(basis_extd%image_spec(:)%num), 3 & + sum(basis_extd%spec(:)%num)+sum(basis_extd%image_spec(:)%num), 4 & ) ) allocate(neighbour_basis%image_spec(1)%atom( & - sum(basis_extd%spec(:)%num)+sum(basis_extd%image_spec(:)%num), 3 & + sum(basis_extd%spec(:)%num)+sum(basis_extd%image_spec(:)%num), 4 & ) ) neighbour_basis%nspec = basis%nspec neighbour_basis%natom = 0 @@ -315,6 +321,12 @@ subroutine calculate(this, basis, & neighbour_basis%image_spec(1)%num = 0 do js = 1, basis%nspec itmp1 = 0 + tolerances(:) = radius_distance_tol_(:) * & + bond_info(pair_index(is, js))%radius_covalent + tolerances(1) = max( cutoff_min_(1), tolerances(1) ) + tolerances(3) = max( cutoff_min_(1), tolerances(3) ) + tolerances(2) = min( cutoff_max_(1), tolerances(2) ) + tolerances(4) = min( cutoff_max_(1), tolerances(4) ) !------------------------------------------------------------------ ! loop over all atoms inside the unit cell @@ -327,54 +339,62 @@ subroutine calculate(this, basis, & basis_extd%spec(is)%atom(ia,1:3) & ], basis_extd%lat ) & ) - bondlength = modu( vector ) - + bondlength = norm2( vector ) + if( & bondlength .lt. cutoff_min_(1) .or. & bondlength .gt. cutoff_max_(1) & ) cycle atom_loop - + ! add 2-body bond to store if within tolerances for 3-body ! distance if( & - bondlength .ge. ( & - bond_info(pair_index(is, js))%radius_covalent * & - radius_distance_tol_(1) & - ) .and. & - bondlength .le. ( & - bond_info(pair_index(is, js))%radius_covalent * & - radius_distance_tol_(2) & - ) & + bondlength .ge. tolerances(1) .and. & + bondlength .le. tolerances(2) & ) then neighbour_basis%spec(1)%num = & neighbour_basis%spec(1)%num + 1 neighbour_basis%spec(1)%atom( & - neighbour_basis%spec(1)%num,1:3) = vector + neighbour_basis%spec(1)%num,1:3 & + ) = vector + neighbour_basis%spec(1)%atom( & + neighbour_basis%spec(1)%num,4 & + ) = -0.5_real32 * ( & + cos( tau * ( bondlength - tolerances(1) ) / & + ( & + min(cutoff_max_(1), tolerances(2)) - & + tolerances(1) & + ) & + ) - 1._real32 ) end if ! add 2-body bond to store if within tolerances for 4-body ! distance if( & - bondlength .ge. ( & - bond_info(pair_index(is, js))%radius_covalent * & - radius_distance_tol_(3) & - ) .and. & - bondlength .le. ( & - bond_info(pair_index(is, js))%radius_covalent * & - radius_distance_tol_(4) & - ) & + bondlength .ge. tolerances(3) .and. & + bondlength .le. tolerances(4) & ) then neighbour_basis%image_spec(1)%num = & neighbour_basis%image_spec(1)%num + 1 neighbour_basis%image_spec(1)%atom( & - neighbour_basis%image_spec(1)%num,1:3) = vector + neighbour_basis%image_spec(1)%num,1:3 & + ) = vector + neighbour_basis%image_spec(1)%atom( & + neighbour_basis%image_spec(1)%num,4 & + ) = -0.5_real32 * ( & + cos( tau * ( bondlength - tolerances(3) ) / & + ( & + min(cutoff_max_(1), tolerances(4)) - & + tolerances(3) & + ) & + ) - 1._real32 ) end if !if(js.lt.js.or.(is.eq.js.and.ja.le.ia)) cycle itmp1 = itmp1 + 1 bondlength_list(itmp1) = bondlength distance(itmp1) = 1._real32 - + end associate end do atom_loop @@ -390,55 +410,61 @@ subroutine calculate(this, basis, & ], basis_extd%lat ) & ) - bondlength = modu( vector ) - + bondlength = norm2( vector ) + if( & bondlength .lt. cutoff_min_(1) .or. & bondlength .gt. cutoff_max_(1) & ) cycle image_loop - + ! add 2-body bond to store if within tolerances for 3-body ! distance if( & - bondlength .ge. ( & - bond_info(pair_index(is, js))%radius_covalent * & - radius_distance_tol_(1) & - ) .and. & - bondlength .le. ( & - bond_info(pair_index(is, js))%radius_covalent * & - radius_distance_tol_(2) & - ) & + bondlength .ge. tolerances(1) .and. & + bondlength .le. tolerances(2) & ) then neighbour_basis%spec(1)%num = & neighbour_basis%spec(1)%num + 1 neighbour_basis%spec(1)%atom( & neighbour_basis%spec(1)%num,1:3 & ) = vector + neighbour_basis%spec(1)%atom( & + neighbour_basis%spec(1)%num,4 & + ) = -0.5_real32 * ( & + cos( tau * ( bondlength - tolerances(1) ) / & + ( & + min(cutoff_max_(1), tolerances(2)) - & + tolerances(1) & + ) & + ) - 1._real32 ) end if ! add 2-body bond to store if within tolerances for 4-body ! distance if( & - bondlength .ge. ( & - bond_info(pair_index(is, js))%radius_covalent * & - radius_distance_tol_(3) & - ) .and. & - bondlength .le. ( & - bond_info(pair_index(is, js))%radius_covalent * & - radius_distance_tol_(4) & - ) & + bondlength .ge. tolerances(3) .and. & + bondlength .le. tolerances(4) & ) then neighbour_basis%image_spec(1)%num = & neighbour_basis%image_spec(1)%num + 1 neighbour_basis%image_spec(1)%atom( & neighbour_basis%image_spec(1)%num,1:3 & ) = vector + neighbour_basis%image_spec(1)%atom( & + neighbour_basis%image_spec(1)%num,4 & + ) = -0.5_real32 * ( & + cos( tau * ( bondlength - tolerances(3) ) / & + ( & + min(cutoff_max_(1), tolerances(4)) - & + tolerances(3) & + ) & + ) - 1._real32 ) end if itmp1 = itmp1 + 1 bondlength_list(itmp1) = bondlength distance(itmp1) = 1._real32 - + end associate end do image_loop @@ -500,8 +526,11 @@ subroutine calculate(this, basis, & ) distance(idx) = & ( & - modu(neighbour_basis%spec(1)%atom(ja,:3)) ** 2 * & - modu(neighbour_basis%spec(1)%atom(ka,:3)) ** 2 & + neighbour_basis%spec(1)%atom(ja,4) * & + neighbour_basis%spec(1)%atom(ka,4) & + ) / ( & + norm2(neighbour_basis%spec(1)%atom(ja,:3)) ** 2 * & + norm2(neighbour_basis%spec(1)%atom(ka,:3)) ** 2 & ) end do end do @@ -551,9 +580,15 @@ subroutine calculate(this, basis, & [ neighbour_basis%image_spec(1)%atom(la,:3) ] & ) distance(idx) = & - modu(neighbour_basis%spec(1)%atom(ja,:3)) ** 2 * & - modu(neighbour_basis%spec(1)%atom(ka,:3)) ** 2 * & - modu(neighbour_basis%image_spec(1)%atom(la,:3)) ** 2 + ( & + neighbour_basis%spec(1)%atom(ja,4) * & + neighbour_basis%spec(1)%atom(ka,4) * & + neighbour_basis%image_spec(1)%atom(la,4) & + ) / ( & + norm2(neighbour_basis%spec(1)%atom(ja,:3)) ** 2 * & + norm2(neighbour_basis%spec(1)%atom(ka,:3)) ** 2 * & + norm2(neighbour_basis%image_spec(1)%atom(la,:3)) ** 2 & + ) end do end do ! a NaN in the angle refers to one where two of the vectors are @@ -579,9 +614,24 @@ subroutine calculate(this, basis, & !--------------------------------------------------------------------------- ! apply the cutoff function to the 2-body distribution function !--------------------------------------------------------------------------- + dist_max_smooth = cutoff_max_(1) - 0.25_real32 + dist_min_smooth = cutoff_min_(1) + 0.25_real32 do b = 1, nbins_(1) - this%df_2body(b,:) = this%df_2body(b,:) / ( cutoff_min_(1) + & - width_(1) * real(b-1, real32) ) ** 2 + rtmp1 = cutoff_min_(1) + width_(1) * real(b-1, real32) + this%df_2body(b,:) = this%df_2body(b,:) / rtmp1 ** 2 + if( rtmp1 .gt. dist_max_smooth )then + this%df_2body(b,:) = this%df_2body(b,:) * 0.5_real32 * & + ( 1._real32 + cos( pi * & + ( rtmp1 - dist_max_smooth ) / & + ( cutoff_max_(1) - dist_max_smooth ) & + ) ) + elseif( rtmp1 .lt. dist_min_smooth )then + this%df_2body(b,:) = this%df_2body(b,:) * 0.5_real32 * & + ( 1._real32 + cos( pi * & + ( rtmp1 - dist_min_smooth ) / & + ( dist_min_smooth - cutoff_min_(1) ) & + ) ) + end if end do @@ -687,7 +737,7 @@ function get_distrib(value_list, nbins, eta, width, cutoff_min, & value_list(i) - & ( width * real(b-1, real32) + cutoff_min ) & ) ** 2._real32 & - ) / scale_list(i) + ) * scale_list(i) end do end do end do @@ -696,4 +746,65 @@ function get_distrib(value_list, nbins, eta, width, cutoff_min, & end function get_distrib !############################################################################### -end module raffle__distribs \ No newline at end of file + +!############################################################################### + function compare(this, input) result(output) + !! Compare this distribution function with another. + implicit none + + ! Arguments + class(distribs_base_type), intent(in) :: this + !! Parent of the procedure. Instance of distribution functions container. + class(distribs_base_type), intent(in) :: input + !! Distribution function to compare with. + + ! Local variables + integer :: num_bins_2body, num_bins_3body, num_bins_4body + !! Number of bins for the distribution functions. + real(real32) :: diff_2body, diff_3body, diff_4body + !! Difference between the two distribution functions. + real(real32) :: output + !! Output comparison value (i.e. how much the two dfs overlap). + integer :: i + !! Loop index. + + + output = 0._real32 + + !--------------------------------------------------------------------------- + ! compare the 2-body distribution functions + !--------------------------------------------------------------------------- + num_bins_2body = size(this%df_2body, dim=1) + num_bins_3body = size(this%df_3body, dim=1) + num_bins_4body = size(this%df_4body, dim=1) + do i = 1, size(this%df_2body, dim=2) + if(any(abs(this%df_2body(:,i)).gt.1.E-6))then + diff_2body = sum( & + abs( this%df_2body(:,i) - input%df_2body(:,i) ) & + ) / num_bins_2body + output = output + diff_2body + end if + end do + + !--------------------------------------------------------------------------- + ! compare the 3-body distribution functions + !--------------------------------------------------------------------------- + do i = 1, size(this%df_3body, dim=2) + if(any(abs(this%df_3body(:,i)).gt.1.E-6))then + diff_3body = sum( & + abs( this%df_3body(:,i) - input%df_3body(:,i) ) & + ) / num_bins_3body + output = output + diff_3body + end if + if(any(abs(this%df_4body(:,i)).gt.1.E-6))then + diff_4body = sum( & + abs( this%df_4body(:,i) - input%df_4body(:,i) ) & + ) / num_bins_4body + output = output + diff_4body + end if + end do + + end function compare +!############################################################################### + +end module raffle__distribs diff --git a/src/fortran/lib/mod_distribs_container.f90 b/src/fortran/lib/mod_distribs_container.f90 index d03a4b7e..fafc8c8d 100644 --- a/src/fortran/lib/mod_distribs_container.f90 +++ b/src/fortran/lib/mod_distribs_container.f90 @@ -32,20 +32,29 @@ module raffle__distribs_container !! !! This type contains the distribution functions for a set of atomic !! structures, alongside parameters for initialising the distributions. + integer :: iteration = -1 + !! Iteration number for the update of the distribution functions. integer :: num_evaluated = 0 !! Number of evaluated systems. integer :: num_evaluated_allocated = 0 !! Number of evaluated systems still allocated. real(real32) :: kBT = 0.2_real32 !! Boltzmann constant times temperature. + integer :: history_len = 0 + !! Length of the history for the distribution functions. + real(real32), dimension(:), allocatable :: history_deltas + !! History of the changes in the distribution functions. logical :: weight_by_hull = .false. !! Boolean whether to weight the distribution functions by the energy !! above the hull. If false, the formation energy from the element !! reference energies is used. real(real32) :: & + viability_2body_default = 0.1_real32, & viability_3body_default = 0.1_real32, & viability_4body_default = 0.1_real32 - !! Default viability for the 3- and 4-body distribution functions. + !! Default viability for the 2-, 3-, and 4-body distribution functions. + logical :: smooth_viability = .true. + !! DEV FEATURE. Boolean whether to smooth the viability evaluation. logical, dimension(:), allocatable :: & in_dataset_2body, in_dataset_3body, in_dataset_4body !! Whether the 2-, 3-, and 4-body distribution functions are in @@ -63,6 +72,8 @@ module raffle__distribs_container real(real32), dimension(3) :: & width = [ 0.025_real32, pi/64._real32, pi/64._real32 ] !! Width of the bins used in the 2-, 3-, and 4-body distribution functions. + real(real32), dimension(3) :: width_inv + !! Inverse of the width of the bins used in the 2-, 3-, and 4-body real(real32), dimension(3) :: & cutoff_min = [ 0.5_real32, 0._real32, 0._real32 ] !! Minimum cutoff for the 2-, 3-, and 4-body distribution functions. @@ -104,6 +115,8 @@ module raffle__distribs_container !! Set the maximum cutoff for the 2-, 3-, and 4-body. procedure, pass(this) :: set_radius_distance_tol !! Set the tolerance for the distance between atoms for 3- and 4-body. + procedure, pass(this) :: set_history_len + !! Set the length of the history for the distribution functions. procedure, pass(this) :: create !! Create the distribution functions for all systems, and the learned one. @@ -120,6 +133,8 @@ module raffle__distribs_container !! Set the list of elements for the container. procedure, pass(this), private :: update_element_info !! Update the element information in the container. + procedure, pass(this) :: add_to_element_info + !! Add an element to the container. procedure, pass(this) :: set_element_energy !! Set the energy of an element in the container. procedure, pass(this) :: set_element_energies @@ -130,7 +145,6 @@ module raffle__distribs_container !! Return the energies of elements in the container. !! Used in Python interface. - procedure, pass(this) :: set_element_map !! Set the mapping of elements to distribution function elements. procedure, pass(this), private :: set_bond_info @@ -147,7 +161,6 @@ module raffle__distribs_container !! Return the radii of all bonds in the container. !! Used in Python interface. - procedure, pass(this) :: set_best_energy !! Set the best energy and system in the container. procedure, pass(this) :: initialise_gdfs @@ -156,7 +169,8 @@ module raffle__distribs_container !! Set the generalised distribution function to the default value. procedure, pass(this) :: evolve !! Evolve the learned distribution function. - + procedure, pass(this) :: is_converged + !! Check if the learned distribution function has converged. procedure, pass(this) :: write_gdfs !! Write the generalised distribution functions to a file. @@ -176,14 +190,28 @@ module raffle__distribs_container !! Return the index for bond_info given two elements. procedure, pass(this) :: get_element_index !! Return the index for element_info given one element. + procedure, pass(this) :: set_num_bins + !! Set the number of bins for the n-body distribution functions. procedure, pass(this) :: get_bin !! Return the bin index for a given distance. + procedure, pass(this) :: get_2body + !! Return the 2-body distribution function. + procedure, pass(this) :: get_3body + !! Return the 3-body distribution function. + procedure, pass(this) :: get_4body + !! Return the 4-body distribution function. + + procedure, pass(this) :: generate_fingerprint + !! Calculate the distribution functions for a given system. + procedure, pass(this) :: generate_fingerprint_python + !! Calculate the distribution functions for a given system. end type distribs_container_type interface distribs_container_type !! Interface for the distribution functions container. module function init_distribs_container( & - nbins, width, sigma, cutoff_min, cutoff_max & + nbins, width, sigma, cutoff_min, cutoff_max, & + history_len & ) result(distribs_container) !! Initialise the distribution functions container. integer, dimension(3), intent(in), optional :: nbins @@ -195,6 +223,8 @@ module function init_distribs_container( & real(real32), dimension(3), intent(in), optional :: & cutoff_min, cutoff_max !! Optional. Minimum and maximum cutoff for the 2-, 3-, and 4-body. + integer, intent(in), optional :: history_len + !! Optional. Length of the history for the distribution functions. type(distribs_container_type) :: distribs_container !! Instance of the distribution functions container. end function init_distribs_container @@ -206,7 +236,8 @@ end function init_distribs_container !############################################################################### module function init_distribs_container( & nbins, width, sigma, & - cutoff_min, cutoff_max & + cutoff_min, cutoff_max, & + history_len & ) result(distribs_container) !! Initialise the distribution functions container. implicit none @@ -220,6 +251,8 @@ module function init_distribs_container( & !! 4-body. real(real32), dimension(3), intent(in), optional :: cutoff_min, cutoff_max !! Optional. Minimum and maximum cutoff for the 2-, 3-, and 4-body. + integer, intent(in), optional :: history_len + !! Optional. Length of the history for the distribution functions. type(distribs_container_type) :: distribs_container !! Instance of the distribution functions container. @@ -261,6 +294,18 @@ module function init_distribs_container( & return end if + + if(present(history_len)) distribs_container%history_len = history_len + if(allocated(distribs_container%history_deltas)) & + deallocate(distribs_container%history_deltas) + if(distribs_container%history_len.ge.0) & + allocate( & + distribs_container%history_deltas( & + distribs_container%history_len & + ), & + source = huge(0._real32) & + ) + end function init_distribs_container !############################################################################### @@ -354,6 +399,40 @@ end subroutine set_radius_distance_tol !############################################################################### +!############################################################################### + subroutine set_history_len(this, history_len) + !! Set the length of the history for the distribution functions. + implicit none + + ! Arguments + class(distribs_container_type), intent(inout) :: this + !! Parent. Instance of distribution functions container. + integer, intent(in) :: history_len + !! Length of the history for the distribution functions. + + ! Local variables + integer :: min_len + !! Minimum length of the history. + real(real32), dimension(:), allocatable :: history_deltas + !! History of the changes in the distribution functions. + + if(history_len.gt.0)then + allocate(history_deltas(history_len), source = huge(0._real32) ) + if(allocated(this%history_deltas))then + min_len = min(this%history_len, history_len) + history_deltas(1:min_len) = this%history_deltas(1:min_len) + deallocate(this%history_deltas) + end if + call move_alloc(history_deltas, this%history_deltas) + else + if(allocated(this%history_deltas)) deallocate(this%history_deltas) + end if + this%history_len = history_len + + end subroutine set_history_len +!############################################################################### + + !############################################################################### subroutine create( & this, basis_list, energy_above_hull_list, deallocate_systems, & @@ -462,6 +541,8 @@ subroutine create( & suppress_warnings = suppress_warnings_store end if + this%iteration = 0 + end subroutine create !############################################################################### @@ -502,6 +583,7 @@ subroutine update( & !! Verbosity level. logical :: suppress_warnings_store !! Boolean to store the suppress_warnings value. + type(distribs_base_type) :: gdf_old ! Set the verbosity level @@ -597,15 +679,30 @@ subroutine update( & end if end if + + ! If history_len is set, temporarily store the old descriptor + if(this%history_len.gt.0)then + gdf_old = this%gdf + this%history_deltas(2:) = this%history_deltas(1:this%history_len-1) + end if + + ! Evolve the distribution functions call this%evolve() if(deallocate_systems_) call this%deallocate_systems() if(this%host_system%defined) & call this%host_system%set_element_map(this%element_info) + ! Evaluate the change in the descriptor from the last iteration + if(this%history_len.gt.0.and.this%num_evaluated.gt.0)then + this%history_deltas(1) = this%gdf%compare(gdf_old) + end if + if(verbose_ .eq. 0)then suppress_warnings = suppress_warnings_store end if + this%iteration = this%iteration + 1 + end subroutine update !############################################################################### @@ -619,7 +716,7 @@ subroutine deallocate_systems(this) class(distribs_container_type), intent(inout) :: this !! Parent. Instance of distribution functions container. - deallocate(this%system) + if(allocated(this%system)) deallocate(this%system) this%num_evaluated_allocated = 0 end subroutine deallocate_systems @@ -766,6 +863,7 @@ subroutine read_gdfs(this, file) read(unit, *) buffer1, buffer2, this%radius_distance_tol read(unit, '(A)') buffer nspec = icount(buffer(index(buffer,"elements")+8:)) + if(allocated(this%element_info)) deallocate(this%element_info) allocate(this%element_info(nspec)) read(buffer, *) buffer1, buffer2, this%element_info(:)%name read(unit, *) buffer1, buffer2, this%element_info(:)%energy @@ -1075,6 +1173,109 @@ end subroutine write_4body !############################################################################### +!############################################################################### + function get_2body(this) result(output) + !! Get the 2-body distribution functions. + implicit none + + ! Arguments + class(distribs_container_type), intent(in) :: this + !! Parent. Instance of distribution functions container. + real(real32), dimension(this%nbins(1),size(this%bond_info)) :: output + + output = this%gdf%df_2body + + end function get_2body +!############################################################################### + + +!############################################################################### + function get_3body(this) result(output) + !! Get the 3-body distribution functions. + implicit none + + ! Arguments + class(distribs_container_type), intent(in) :: this + !! Parent. Instance of distribution functions container. + real(real32), dimension(this%nbins(2),size(this%element_info)) :: output + + output = this%gdf%df_3body + + end function get_3body +!############################################################################### + + +!############################################################################### + function get_4body(this) result(output) + !! Get the 4-body distribution functions. + implicit none + + ! Arguments + class(distribs_container_type), intent(in) :: this + !! Parent. Instance of distribution functions container. + real(real32), dimension(this%nbins(3),size(this%element_info)) :: output + + output = this%gdf%df_4body + + end function get_4body +!############################################################################### + + +!############################################################################### + function generate_fingerprint(this, structure) result(output) + !! Generate a descriptor for the structure. + implicit none + + ! Arguments + class(distribs_container_type), intent(inout) :: this + !! Parent. Instance of distribution functions container. + type(basis_type), intent(in) :: structure + !! Structure to generate the descriptor for. + type(distribs_type) :: output + !! Descriptor for the structure. + + call output%calculate( & + structure, & + width = this%width, & + sigma = this%sigma, & + cutoff_min = this%cutoff_min, & + cutoff_max = this%cutoff_max, & + radius_distance_tol = this%radius_distance_tol & + ) + + end function generate_fingerprint +!------------------------------------------------------------------------------- + subroutine generate_fingerprint_python( & + this, structure, output_2body, output_3body, output_4body & + ) + !! Generate a descriptor for the structure. + implicit none + + ! Arguments + class(distribs_container_type), intent(inout) :: this + !! Parent. Instance of distribution functions container. + type(basis_type), intent(in) :: structure + !! Structure to generate the descriptor for. + real(real32), dimension(:,:), intent(out) :: output_2body + !! 2-body descriptor for the structure. + real(real32), dimension(:,:), intent(out) :: output_3body + !! 3-body descriptor for the structure. + real(real32), dimension(:,:), intent(out) :: output_4body + !! 4-body descriptor for the structure. + + ! Local variables + type(distribs_type) :: distrib + !! Descriptor for the structure. + + distrib = this%generate_fingerprint(structure) + output_2body = distrib%df_2body + output_3body = distrib%df_3body + output_4body = distrib%df_4body + + end subroutine generate_fingerprint_python +!############################################################################### + + !############################################################################### subroutine add(this, system) !! Add a system to the container. @@ -1338,6 +1539,29 @@ end subroutine update_element_info !############################################################################### +!############################################################################### + subroutine add_to_element_info(this, element) + !! Add an element to the element_info array. + implicit none + + ! Arguments + class(distribs_container_type), intent(inout) :: this + !! Parent of the procedure. Instance of distribution functions container. + character(len=3), intent(in) :: element + !! Element name. + + + if(.not.allocated(this%element_info)) allocate(this%element_info(0)) + this%element_info = [ & + this%element_info(:), & + element_type(element) & + ] + call this%element_info(size(this%element_info))%set(element) + + end subroutine add_to_element_info +!############################################################################### + + !############################################################################### subroutine set_element_energy(this, element, energy) !! Set the energy of an element in the container. @@ -1358,6 +1582,8 @@ subroutine set_element_energy(this, element, energy) !! Element radius. character(len=3) :: element_ !! Element name without null characters. + logical :: in_element_info + !! Boolean whether the element is in the element_info array. !--------------------------------------------------------------------------- @@ -1369,9 +1595,13 @@ subroutine set_element_energy(this, element, energy) !--------------------------------------------------------------------------- ! if element_info is allocated, update energy of associated index !--------------------------------------------------------------------------- + in_element_info = .false. if(allocated(this%element_info))then idx = findloc( [ this%element_info(:)%name ], element_, dim=1 ) - if(idx.ge.1) this%element_info(idx)%energy = energy + if(idx.ge.1)then + this%element_info(idx)%energy = energy + in_element_info = .true. + end if end if @@ -1390,6 +1620,12 @@ subroutine set_element_energy(this, element, energy) element_database(idx_db)%energy = energy end if + + !--------------------------------------------------------------------------- + ! if element is not in element_info, add it to reserve_element_names + !--------------------------------------------------------------------------- + if(.not.in_element_info) call this%add_to_element_info(element_) + end subroutine set_element_energy !############################################################################### @@ -2034,14 +2270,41 @@ pure function get_element_index(this, species) result(idx) integer :: idx !! Index of the element in the element_info array. - ! Local variables - idx = findloc([ this%element_info(:)%name ], species, dim=1) end function get_element_index !############################################################################### +!############################################################################### + subroutine set_num_bins(this) + !! Set the number of bins for the n-body distribution functions. + implicit none + + ! Arguments + class(distribs_container_type), intent(inout) :: this + !! Parent of the procedure. Instance of distribution functions container. + + ! Local variables + integer :: i + !! Loop index. + + do i = 1, 3 + if(this%nbins(i).eq.-1)then + this%nbins(i) = 1 + & + nint( & + ( this%cutoff_max(i) - this%cutoff_min(i) ) / & + this%width(i) & + ) + end if + this%width_inv(i) = ( this%nbins(i) - 1 ) / & + ( this%cutoff_max(i) - this%cutoff_min(i) ) + end do + + end subroutine set_num_bins +!############################################################################### + + !############################################################################### pure function get_bin(this, value, dim) result(bin) !! Get the bin index for a value in a dimension. @@ -2057,16 +2320,19 @@ pure function get_bin(this, value, dim) result(bin) integer :: bin !! Bin index for the value. - if(value .lt. this%cutoff_min(dim) - this%width(dim) .or. & - value .gt. this%cutoff_max(dim) + this%width(dim))then - bin = 0 - else - bin = nint( & - ( this%nbins(dim) - 1 ) * & - ( value - this%cutoff_min(dim) ) / & - ( this%cutoff_max(dim) - this%cutoff_min(dim) ) & - ) + 1 - end if + ! Local variables + real(real32) :: min_val, width_inv + !! Temporary variables. + + ! Prefetch frequently accessed values + min_val = this%cutoff_min(dim) + width_inv = this%width_inv(dim) + + ! Calculate bin using optimized operations + bin = nint((value - min_val) * width_inv) + 1 + + ! Ensure bin stays within bounds (floating point safety) + bin = min(max(bin, 1), this%nbins(dim)) end function get_bin !############################################################################### @@ -2191,15 +2457,7 @@ subroutine evolve(this, system) ! if present, add the system to the container !--------------------------------------------------------------------------- if(present(system)) call this%add(system) - do i = 1, 3 - if(this%nbins(i).eq.-1)then - this%nbins(i) = 1 + & - nint( & - ( this%cutoff_max(i) - this%cutoff_min(i) ) / & - this%width(i) & - ) - end if - end do + call this%set_num_bins() !--------------------------------------------------------------------------- @@ -2319,7 +2577,7 @@ subroutine evolve(this, system) num_evaluated = num_evaluated + 1 if(this%weight_by_hull)then weight = exp( this%system(i)%energy_above_hull / this%kBT ) - if(weight.lt.1.E-6) cycle + if(weight.lt.1.E-6_real32) cycle end if !------------------------------------------------------------------------ ! get the list of 2-body species pairs the system @@ -2383,7 +2641,7 @@ subroutine evolve(this, system) ) & ) / this%kBT & ) - if(weight.lt.1.E-6) cycle + if(weight.lt.1.E-6_real32) cycle end if this%gdf%df_3body(:,idx1) = this%gdf%df_3body(:,idx1) + & @@ -2423,7 +2681,7 @@ subroutine evolve(this, system) ) & ) / this%kBT & ) - if(weight.lt.1.E-6) cycle + if(weight.lt.1.E-6_real32) cycle end if this%gdf%df_2body(:,j) = this%gdf%df_2body(:,j) + & @@ -2442,19 +2700,19 @@ subroutine evolve(this, system) ! if not in the dataset, set distribution functions to default !--------------------------------------------------------------------------- do j = 1, size(this%gdf%df_2body,2) - if(all(abs(this%gdf%df_2body(:,j)).lt.1.E-6))then + if(all(abs(this%gdf%df_2body(:,j)).lt.1.E-6_real32))then call this%set_gdfs_to_default(2, j) else this%in_dataset_2body(j) = .true. end if end do do is = 1, size(this%element_info) - if(all(abs(this%gdf%df_3body(:,is)).lt.1.E-6))then + if(all(abs(this%gdf%df_3body(:,is)).lt.1.E-6_real32))then call this%set_gdfs_to_default(3, is) else this%in_dataset_3body(is) = .true. end if - if(all(abs(this%gdf%df_4body(:,is)).lt.1.E-6))then + if(all(abs(this%gdf%df_4body(:,is)).lt.1.E-6_real32))then call this%set_gdfs_to_default(4, is) else this%in_dataset_4body(is) = .true. @@ -2464,7 +2722,7 @@ subroutine evolve(this, system) allocate(this%norm_2body(size(this%gdf%df_2body,2))) do j = 1, size(this%gdf%df_2body,2) this%norm_2body(j) = maxval(this%gdf%df_2body(:,j)) - if(abs(this%norm_2body(j)).lt.1.E-6)then + if(abs(this%norm_2body(j)).lt.1.E-6_real32)then call stop_program( "Zero norm for 2-body distribution function" ) return end if @@ -2486,12 +2744,12 @@ subroutine evolve(this, system) allocate(this%norm_4body(size(this%element_info))) do is = 1, size(this%element_info) this%norm_3body(is) = maxval(this%gdf%df_3body(:,is)) - if(abs(this%norm_3body(is)).lt.1.E-6)then + if(abs(this%norm_3body(is)).lt.1.E-6_real32)then call stop_program( "Zero norm for 3-body distribution function" ) return end if this%norm_4body(is) = maxval(this%gdf%df_4body(:,is)) - if(abs(this%norm_4body(is)).lt.1.E-6)then + if(abs(this%norm_4body(is)).lt.1.E-6_real32)then call stop_program( "Zero norm for 4-body distribution function" ) return end if @@ -2520,6 +2778,8 @@ subroutine evolve(this, system) this%num_evaluated_allocated = size(this%system) this%num_evaluated = this%num_evaluated + num_evaluated + this%viability_2body_default = sum( this%gdf%df_2body ) / & + real( size( this%gdf%df_2body ), real32 ) this%viability_3body_default = sum( this%gdf%df_3body ) / & real( size( this%gdf%df_3body ), real32 ) this%viability_4body_default = sum( this%gdf%df_4body ) / & @@ -2528,4 +2788,41 @@ subroutine evolve(this, system) end subroutine evolve !############################################################################### + +!############################################################################### + function is_converged(this, threshold) result(converged) + !! Check if the distribution functions have converged. + implicit none + + ! Arguments + class(distribs_container_type), intent(in) :: this + !! Parent of the procedure. Instance of distribution functions container. + real(real32), intent(in), optional :: threshold + !! Threshold for convergence. + logical :: converged + !! Convergence flag. + + ! Local variables + integer :: i, j + !! Loop index. + real(real32) :: threshold_ + !! Threshold for convergence. + + + threshold_ = 1.E-4_real32 + if(present(threshold)) threshold_ = threshold + + if(any(abs(this%history_deltas-huge(0._real32)).lt.1.E-6_real32))then + converged = .false. + return + end if + if(all(abs(this%history_deltas - this%history_deltas(1)).lt.threshold))then + converged = .true. + else + converged = .false. + end if + + end function is_converged +!############################################################################### + end module raffle__distribs_container diff --git a/src/fortran/lib/mod_evaluator.f90 b/src/fortran/lib/mod_evaluator.f90 index ffdd1480..e0c0cda1 100644 --- a/src/fortran/lib/mod_evaluator.f90 +++ b/src/fortran/lib/mod_evaluator.f90 @@ -5,7 +5,7 @@ module raffle__evaluator !! the system with each point in the map representing the suitability of !! that point for a new atom. The map is built by checking the bond lengths, !! bond angles and dihedral angles between the test point and all atoms. - use raffle__constants, only: real32 + use raffle__constants, only: real32, tau, pi use raffle__misc_linalg, only: modu, get_angle, get_improper_dihedral_angle use raffle__geom_extd, only: extended_basis_type use raffle__distribs_container, only: distribs_container_type @@ -20,14 +20,14 @@ module raffle__evaluator !############################################################################### pure function evaluate_point( distribs_container, & - position, species, basis, atom_ignore_list, & + position, species, basis, & radius_list & ) result(output) !! Return the viability of a point in a basis for a specified species !! !! This function evaluates the viability of a point in a basis for a !! specified species. The viability is determined by the bond lengths, - !! bond angles and dihedral angles between the test point and all atoms. + !! bond angles and dihedral angles between the test point and all atoms. implicit none ! Arguments @@ -39,23 +39,34 @@ pure function evaluate_point( distribs_container, & !! Basis of the system. real(real32), dimension(3), intent(in) :: position !! Position of the test point. - integer, dimension(:,:), intent(in) :: atom_ignore_list - !! List of atoms to ignore (i.e. indices of atoms not yet placed). real(real32), dimension(:), intent(in) :: radius_list !! List of radii for each pair of elements. real(real32) :: output !! Suitability of the test point. - + ! Local variables - integer :: i, is, js, ia, ja + integer :: i, is, js, ia, ja, ia_end, ja_start, is_end !! Loop counters. + integer :: element_idx + !! Index of the query element. integer :: num_2body, num_3body, num_4body !! Number of 2-, 3- and 4-body interactions. real(real32) :: viability_2body !! Viability of the test point for 2-body interactions. real(real32) :: viability_3body, viability_4body !! Viability of the test point for 3- and 4-body interactions. - real(real32) :: bondlength + real(real32) :: bondlength, rtmp1, min_distance, min_from_max_cutoff + !! Temporary variables. + logical :: has_4body + !! Boolean whether the system has 4-body interactions. + real(real32) :: cos_scale1, cos_scale2 + !! Cosine scales for the 3- and 4-body interactions. + real(real32), dimension(3) :: position_1 + !! Cartesian coordinates of the test point. + real(real32), dimension(4) :: position_2 + !! Cartesian coordinates of the second atom and its cutoff weighting. + real(real32), dimension(4) :: tolerances + !! Tolerance for the distance between atoms for 3- and 4-body. integer, dimension(:,:), allocatable :: pair_index !! Index of element pairs. type(extended_basis_type) :: neighbour_basis @@ -65,6 +76,8 @@ pure function evaluate_point( distribs_container, & ! Initialisation output = 0._real32 viability_2body = 0._real32 + min_distance = distribs_container%cutoff_max(1) + min_from_max_cutoff = 0._real32 !--------------------------------------------------------------------------- @@ -91,15 +104,21 @@ pure function evaluate_point( distribs_container, & num_2body = 0 species_loop: do is = 1, basis%nspec allocate(neighbour_basis%spec(is)%atom( & - basis%spec(is)%num+basis%image_spec(is)%num, & - size(basis%spec(is)%atom,2) & + basis%spec(is)%num+basis%image_spec(is)%num, 4 & ) ) allocate(neighbour_basis%image_spec(is)%atom( & - basis%spec(is)%num+basis%image_spec(is)%num, & - size(basis%spec(is)%atom,2) & + basis%spec(is)%num+basis%image_spec(is)%num, 4 & ) ) neighbour_basis%spec(is)%num = 0 neighbour_basis%image_spec(is)%num = 0 + tolerances = distribs_container%radius_distance_tol * & + radius_list(pair_index(species,is)) + tolerances(1) = max( distribs_container%cutoff_min(1), tolerances(1) ) + tolerances(3) = max( distribs_container%cutoff_min(1), tolerances(3) ) + tolerances(2) = min( distribs_container%cutoff_max(1), tolerances(2) ) + tolerances(4) = min( distribs_container%cutoff_max(1), tolerances(4) ) + cos_scale1 = tau / ( tolerances(2) - tolerances(1) ) + cos_scale2 = tau / ( tolerances(4) - tolerances(3) ) !------------------------------------------------------------------------ ! 2-body map ! check bondlength between test point and all other atoms @@ -107,24 +126,16 @@ pure function evaluate_point( distribs_container, & atom_loop: do ia = 1, basis%spec(is)%num ! Check if the atom is in the ignore list ! If it is, skip the atom. - do i = 1, size(atom_ignore_list,dim=2), 1 - if(all(atom_ignore_list(:,i).eq.[is,ia])) cycle atom_loop - end do + if(.not.basis%spec(is)%atom_mask(ia)) cycle atom_loop associate( position_store => [ basis%spec(is)%atom(ia,1:3) ] ) - bondlength = modu( matmul(position - position_store, basis%lat) ) + bondlength = norm2( matmul(position - position_store, basis%lat) ) if( bondlength .gt. distribs_container%cutoff_max(1) ) & cycle atom_loop - if( bondlength .lt. ( & - radius_list(pair_index(species,is)) * & - distribs_container%radius_distance_tol(1) & - ) )then + if( bondlength .lt. tolerances(1) )then ! If the bond length is less than the minimum allowed bond, ! return 0 (i.e. the point is not viable). return - elseif( bondlength .le. ( & - radius_list(pair_index(species,is)) * & - distribs_container%radius_distance_tol(2) & - ) )then + elseif( bondlength .le. tolerances(2) )then ! If the bond length is within the tolerance of the covalent ! radius of the pair, add the atom to the list of ! atoms to consider for 3-body interactions. @@ -132,20 +143,14 @@ pure function evaluate_point( distribs_container, & neighbour_basis%spec(is)%atom( & neighbour_basis%spec(is)%num,:3 & ) = matmul(position_store, basis%lat) + neighbour_basis%spec(is)%atom( & + neighbour_basis%spec(is)%num,4 & + ) = 0.5_real32 * abs( 1._real32 - & + cos( cos_scale1 * ( bondlength - tolerances(1) ) ) ) end if - if( bondlength .ge. & - ( & - radius_list(pair_index(species,is)) * & - distribs_container%radius_distance_tol(3) & - ) .and. & - bondlength .le. min( & - distribs_container%cutoff_max(1), & - ( & - radius_list(pair_index(species,is)) * & - distribs_container%radius_distance_tol(4) & - ) & - ) & + if( bondlength .ge. tolerances(3) .and. & + bondlength .le. tolerances(4) & )then ! If the bond length is within the min and max allowed size, ! add the atom to the list of atoms to consider for 4-body. @@ -154,11 +159,23 @@ pure function evaluate_point( distribs_container, & neighbour_basis%image_spec(is)%atom( & neighbour_basis%image_spec(is)%num,:3 & ) = matmul(position_store, basis%lat) + neighbour_basis%image_spec(is)%atom( & + neighbour_basis%image_spec(is)%num,4 & + ) = 0.5_real32 * abs( 1._real32 - & + cos( cos_scale2 * ( bondlength - tolerances(3) ) ) ) end if - + !------------------------------------------------------------------ ! Add the contribution of the bond length to the viability !------------------------------------------------------------------ + if(bondlength - tolerances(1) .lt. min_distance)then + min_distance = bondlength - tolerances(1) + end if + if(distribs_container%cutoff_max(1) - bondlength .gt. & + min_from_max_cutoff)then + min_from_max_cutoff = distribs_container%cutoff_max(1) - & + bondlength + end if viability_2body = viability_2body + & evaluate_2body_contributions( & distribs_container, bondlength, pair_index(species,is) & @@ -174,47 +191,47 @@ pure function evaluate_point( distribs_container, & !------------------------------------------------------------------------ image_loop: do ia = 1, basis%image_spec(is)%num, 1 associate( position_store => [ basis%image_spec(is)%atom(ia,1:3) ] ) - bondlength = modu( matmul(position - position_store, basis%lat) ) + bondlength = norm2( matmul(position - position_store, basis%lat) ) if( bondlength .gt. distribs_container%cutoff_max(1) ) & cycle image_loop - if( bondlength .lt. ( & - radius_list(pair_index(species,is)) * & - distribs_container%radius_distance_tol(1) & - ) )then + if( bondlength .lt. tolerances(1) )then return - elseif( bondlength .le. ( & - radius_list(pair_index(species,is)) * & - distribs_container%radius_distance_tol(2) & - ) )then + elseif( bondlength .le. tolerances(2) )then neighbour_basis%spec(is)%num = neighbour_basis%spec(is)%num + 1 neighbour_basis%spec(is)%atom( & neighbour_basis%spec(is)%num,:3 & ) = matmul(position_store, basis%lat) + neighbour_basis%spec(is)%atom( & + neighbour_basis%spec(is)%num,4 & + ) = 0.5_real32 * ( 1._real32 - & + cos( cos_scale1 * ( bondlength - tolerances(1) ) ) ) end if - if( bondlength .ge. & - ( & - radius_list(pair_index(species,is)) * & - distribs_container%radius_distance_tol(3) & - ) .and. & - bondlength .le. min( & - distribs_container%cutoff_max(1), & - ( & - radius_list(pair_index(species,is)) * & - distribs_container%radius_distance_tol(4) & - ) & - ) & + if( bondlength .ge. tolerances(3) .and. & + bondlength .le. tolerances(4) & )then neighbour_basis%image_spec(is)%num = & neighbour_basis%image_spec(is)%num + 1 neighbour_basis%image_spec(is)%atom( & neighbour_basis%image_spec(is)%num,:3 & ) = matmul(position_store, basis%lat) + neighbour_basis%image_spec(is)%atom( & + neighbour_basis%image_spec(is)%num,4 & + ) = 0.5_real32 * abs( 1._real32 - & + cos( cos_scale2 * ( bondlength - tolerances(3) ) ) ) end if - + !------------------------------------------------------------------ ! Add the contribution of the bond length to the viability !------------------------------------------------------------------ + if(bondlength - tolerances(1) .lt. min_distance)then + min_distance = bondlength - tolerances(1) + end if + if(distribs_container%cutoff_max(1) - bondlength .gt. & + min_from_max_cutoff)then + min_from_max_cutoff = distribs_container%cutoff_max(1) - & + bondlength + end if viability_2body = viability_2body + & evaluate_2body_contributions( & distribs_container, bondlength, pair_index(species,is) & @@ -222,6 +239,19 @@ pure function evaluate_point( distribs_container, & num_2body = num_2body + 1 end associate end do image_loop + !------------------------------------------------------------------------ + ! DEVELOPER TOOL: This conditional allows the user to retrieve + ! results closer to first arXiv paper release. + ! It is not recommended to use this option for production runs and is + ! only here for testing purposes. + !------------------------------------------------------------------------ + if(.not.distribs_container%smooth_viability)then + neighbour_basis%spec(is)%atom(1:neighbour_basis%spec(is)%num,4) = & + 1._real32 + neighbour_basis%image_spec(is)%atom( & + 1:neighbour_basis%image_spec(is)%num,4 & + ) = 1._real32 + end if end do species_loop neighbour_basis%natom = sum(neighbour_basis%spec(:)%num) @@ -233,13 +263,24 @@ pure function evaluate_point( distribs_container, & ! This does not matter as, if there are no 2-body bonds, the point is ! not meant to be included in the viability set. ! The evaluator cannot comment on the viability of the point. - viability_2body = 0.5_real32 + viability_2body = distribs_container%viability_2body_default else viability_2body = viability_2body / real( num_2body, real32 ) + if(min_distance .lt. 0.25_real32 )then + viability_2body = viability_2body * 0.5_real32 * & + ( 1._real32 - cos( pi * min_distance / 0.25_real32 ) ) + end if + if( min_from_max_cutoff .lt. 0.5_real32 )then + rtmp1 = 0.5_real32 * ( 1._real32 - & + cos( pi * min_from_max_cutoff / 0.5_real32 ) ) + viability_2body = & + distribs_container%viability_2body_default * & + abs( 1._real32 - rtmp1 ) + & + rtmp1 * viability_2body + end if end if - ! store 3-body viable atoms in neighbour_basis%spec ! store 4-body viable atoms in neighbour_basis%image_spec ! for 3-bdoy, just cycle over neighbour_basis%spec @@ -249,44 +290,51 @@ pure function evaluate_point( distribs_container, & num_4body = 0 viability_3body = 1._real32 viability_4body = 1._real32 - do is = 1, neighbour_basis%nspec - do ia = 1, neighbour_basis%spec(is)%num + position_1 = matmul(position, basis%lat) + element_idx = distribs_container%element_map(species) + has_4body = any(neighbour_basis%image_spec(:)%num .gt. 0) + is_end = 0 + do is = 1, neighbour_basis%nspec, 1 + if(neighbour_basis%spec(is)%num .gt. 0) is_end = is + end do + do is = 1, is_end, 1 + ia_end = neighbour_basis%spec(is)%num - merge( 1, 0, is .eq. is_end ) + do ia = 1, ia_end, 1 + position_2 = neighbour_basis%spec(is)%atom(ia,1:4) !--------------------------------------------------------------------- ! 3-body map ! check bondangle between test point and all other atoms !--------------------------------------------------------------------- - associate( & - position_1 => matmul(position, basis%lat), & - position_2 => [neighbour_basis%spec(is)%atom(ia,1:3)] & - ) - if(sum(basis%spec(is:)%num).eq.ia) cycle - num_3body = num_3body + 1 - viability_3body = viability_3body * & - evaluate_3body_contributions( distribs_container, & - position_1, & - position_2, & - neighbour_basis, species, [is, ia] & - ) + viability_3body = viability_3body * max( & + 0._real32, & + evaluate_3body_contributions( distribs_container, & + position_1, & + position_2, & + neighbour_basis, element_idx, [is, ia] & + ) ) + num_3body = num_3body + 1 + if( has_4body )then do js = is, neighbour_basis%nspec - do ja = 1, neighbour_basis%spec(js)%num - if(js.eq.is .and. ja.le.ia) cycle - if(all(neighbour_basis%image_spec(:)%num.eq.0))cycle - num_4body = num_4body + 1 + ja_start = merge(ia + 1, 1, js .eq. is) + do ja = ja_start, neighbour_basis%spec(js)%num, 1 !------------------------------------------------------------ ! 4-body map ! check improperdihedral angle between test point and all ! other atoms !------------------------------------------------------------ - viability_4body = viability_4body * & + rtmp1 = max( & + 0._real32, & evaluate_4body_contributions( distribs_container, & position_1, & position_2, & - [neighbour_basis%spec(js)%atom(ja,1:3)], & - neighbour_basis, species & - ) + [ neighbour_basis%spec(js)%atom(ja,1:4) ], & + neighbour_basis, element_idx & + ) ) + viability_4body = viability_4body * rtmp1 + num_4body = num_4body + 1 end do end do - end associate + end if end do end do @@ -294,19 +342,19 @@ pure function evaluate_point( distribs_container, & !--------------------------------------------------------------------------- ! Normalise the angular viabilities !--------------------------------------------------------------------------- - if(num_3body.eq.0)then - viability_3body = distribs_container%viability_3body_default - else + if(num_3body.gt.0)then viability_3body = viability_3body ** ( & 1._real32 / real(num_3body,real32) & ) - end if - if(num_4body.eq.0)then - viability_4body = distribs_container%viability_4body_default else + viability_3body = distribs_container%viability_3body_default + end if + if(num_4body.gt.0)then viability_4body = viability_4body ** ( & 1._real32 / real(num_4body,real32) & ) + else + viability_4body = distribs_container%viability_4body_default end if @@ -314,7 +362,7 @@ pure function evaluate_point( distribs_container, & ! Combine the 2-, 3- and 4-body viabilities to get the overall viability !--------------------------------------------------------------------------- output = viability_2body * viability_3body * viability_4body - + end function evaluate_point !############################################################################### @@ -348,7 +396,7 @@ end function evaluate_2body_contributions !############################################################################### pure function evaluate_3body_contributions( distribs_container, & - position_1, position_2, basis, species, current_idx & + position_1, position_2, basis, element_idx, current_idx & ) result(output) !! Return the contribution to the viability from 3-body interactions implicit none @@ -356,11 +404,13 @@ pure function evaluate_3body_contributions( distribs_container, & ! Arguments type(distribs_container_type), intent(in) :: distribs_container !! Distribution function (gvector) container. - real(real32), dimension(3), intent(in) :: position_1, position_2 - !! Positions of the atoms. + real(real32), dimension(3), intent(in) :: position_1 + !! Positions of the atom. + real(real32), dimension(4), intent(in) :: position_2 + !! Positions of the second atom and its cutoff weighting. type(extended_basis_type), intent(in) :: basis !! Basis of the system. - integer, intent(in) :: species + integer, intent(in) :: element_idx !! Index of the query element. integer, dimension(2), intent(in) :: current_idx !! Index of the 1st-atom query element. @@ -374,28 +424,34 @@ pure function evaluate_3body_contributions( distribs_container, & !! Bin for the distribution function. integer :: num_3body_local !! Number of 3-body interactions local to the current atom pair. + real(real32) :: power + !! Power for the contribution to the viability. + integer :: start_idx + !! Start index for the loop over the atoms. + real(real32) :: rtmp1, weight_2 + !! Temporary variables. - output = 1._real32 num_3body_local = sum(basis%spec(current_idx(1):)%num) - current_idx(2) - if(num_3body_local.eq.0) return + output = 1._real32 + power = 1._real32 / real( num_3body_local, real32 ) + weight_2 = sqrt( position_2(4) ) species_loop: do js = current_idx(1), basis%nspec, 1 - atom_loop: do ja = 1, basis%spec(js)%num - if(js.eq.current_idx(1) .and. ja.le.current_idx(2))cycle - associate( position_store => [ basis%spec(js)%atom(ja,1:3) ] ) - bin = distribs_container%get_bin( & - get_angle( & - position_2, & - position_1, & - position_store & - ), dim = 2 & - ) - output = output * & - distribs_container%gdf%df_3body( & - bin, & - distribs_container%element_map(species) & - ) ** ( 1._real32 / real( num_3body_local, real32 ) ) - end associate + start_idx = merge(current_idx(2) + 1, 1, js .eq. current_idx(1)) + atom_loop: do ja = start_idx, basis%spec(js)%num + bin = distribs_container%get_bin( & + get_angle( & + position_2(1:3), & + position_1, & + [ basis%spec(js)%atom(ja,1:3) ] & + ), dim = 2 & + ) + rtmp1 = weight_2 * sqrt( basis%spec(js)%atom(ja,4) ) + output = output * ( & + distribs_container%viability_3body_default * & + abs( 1._real32 - rtmp1 ) + & + rtmp1 * distribs_container%gdf%df_3body( bin, element_idx ) & + ) ** power end do atom_loop end do species_loop @@ -405,18 +461,19 @@ end function evaluate_3body_contributions !############################################################################### pure function evaluate_4body_contributions( distribs_container, & - position_1, position_2, position_3, basis, species ) result(output) + position_1, position_2, position_3, basis, element_idx ) result(output) !! Return the contribution to the viability from 4-body interactions implicit none ! Arguments type(distribs_container_type), intent(in) :: distribs_container !! Distribution function (gvector) container. - real(real32), dimension(3), intent(in) :: position_1, position_2, position_3 + real(real32), dimension(3), intent(in) :: position_1 !! Positions of the atoms. + real(real32), dimension(4), intent(in) :: position_2, position_3 type(extended_basis_type), intent(in) :: basis !! Basis of the system. - integer, intent(in) :: species + integer, intent(in) :: element_idx !! Index of the query element. real(real32) :: output !! Contribution to the viability. @@ -428,32 +485,37 @@ pure function evaluate_4body_contributions( distribs_container, & !! Bin for the distribution function. integer :: num_4body_local !! Number of 4-body interactions local to the current atom triplet. + real(real32) :: power + !! Power for the contribution to the viability. + real(real32) :: rtmp1, third, weight_2_3 + !! Temporary variables. - output = 1._real32 num_4body_local = sum(basis%image_spec(:)%num) - if(num_4body_local.eq.0) return + output = 1._real32 + power = 1._real32 / real( num_4body_local, real32 ) + third = 1._real32 / 3._real32 + weight_2_3 = ( position_2(4) * position_3(4) ) ** third species_loop: do ks = 1, basis%nspec, 1 atom_loop: do ka = 1, basis%image_spec(ks)%num - associate( position_store => [ basis%image_spec(ks)%atom(ka,1:3) ] ) - bin = distribs_container%get_bin( & - get_improper_dihedral_angle( & - position_1, & - position_2, & - position_3, & - position_store & - ), dim = 3 & - ) - output = output * & - distribs_container%gdf%df_4body( & - bin, & - distribs_container%element_map(species) & - ) ** ( 1._real32 / real( num_4body_local, real32 ) ) - end associate + bin = distribs_container%get_bin( & + get_improper_dihedral_angle( & + position_1, & + position_2(1:3), & + position_3(1:3), & + [ basis%image_spec(ks)%atom(ka,1:3) ] & + ), dim = 3 & + ) + rtmp1 = weight_2_3 * ( basis%image_spec(ks)%atom(ka,4) ) ** third + output = output * ( & + distribs_container%viability_4body_default * & + abs( 1._real32 - rtmp1 ) + & + rtmp1 * distribs_container%gdf%df_4body( bin, element_idx ) & + ) ** power end do atom_loop end do species_loop end function evaluate_4body_contributions !############################################################################### -end module raffle__evaluator \ No newline at end of file +end module raffle__evaluator diff --git a/src/fortran/lib/mod_generator.f90 b/src/fortran/lib/mod_generator.f90 index 8b4243d7..78accad8 100644 --- a/src/fortran/lib/mod_generator.f90 +++ b/src/fortran/lib/mod_generator.f90 @@ -8,8 +8,7 @@ module raffle__generator use raffle__io_utils, only: stop_program, print_warning, suppress_warnings use raffle__constants, only: real32 use raffle__tools_infile, only: assign_val, assign_vec - use raffle__misc_linalg, only: modu - use raffle__misc, only: strip_null, set, shuffle, sort1D, to_upper + use raffle__misc, only: strip_null, set, shuffle, sort1D, sort2D, to_upper use raffle__geom_rw, only: basis_type use raffle__geom_extd, only: extended_basis_type use raffle__distribs_container, only: distribs_container_type @@ -45,6 +44,10 @@ module raffle__generator !! structures from a host structure, using the RAFFLE method. integer :: num_structures = 0 !! Number of structures generated. Initialised to zero. + + integer, dimension(:), allocatable :: seed + !! Seed for random number generator + type(basis_type) :: host !! Host structure. integer, dimension(3) :: grid = [0, 0, 0] @@ -70,13 +73,25 @@ module raffle__generator walk_step_size_coarse = 1._real32, & walk_step_size_fine = 0.1_real32 !! Step size for the walk and grow methods. + real(real32), dimension(5) :: method_ratio_default = & + [0.1_real32, 0.01_real32, 0.25_real32, 0.25_real32, 1.0_real32] + !! Default ratio of each placement method. real(real32), dimension(5) :: method_ratio - !! Ratio of each placement method. + !! Last used ratio of each placement method. type(basis_type), dimension(:), allocatable :: structures !! Generated structures. contains + procedure, pass(this) :: init_seed + !! Procedure to set the seed for the random number generator. + procedure, pass(this) :: set_method_ratio_default + !! Procedure to set the ratio of each placement method. + procedure, pass(this) :: set_host !! Procedure to set the host structure. + procedure, pass(this) :: get_host + !! Procedure to get the host structure. + procedure, pass(this) :: prepare_host + !! Procedure to prepare the host structure. procedure, pass(this) :: set_grid !! Procedure to set the grid for the raffle generator. procedure, pass(this) :: reset_grid @@ -97,6 +112,8 @@ module raffle__generator !! Procedure to remove a structure from the array of generated structures. procedure, pass(this) :: evaluate !! Procedure to evaluate the viability of a structure. + procedure, pass(this) :: get_probability_density + !! Procedure to get the probability density of a structure. procedure, pass(this) :: print_settings => print_generator_settings !! Procedure to print the raffle generator settings. @@ -108,12 +125,15 @@ module raffle__generator !! Constructor for the raffle generator type. module function init_raffle_generator( & host, & - width, sigma, cutoff_min, cutoff_max) result(generator) + width, sigma, cutoff_min, cutoff_max, & + history_len & + ) result(generator) type(basis_type), intent(in), optional :: host real(real32), dimension(3), intent(in), optional :: width real(real32), dimension(3), intent(in), optional :: sigma real(real32), dimension(3), intent(in), optional :: cutoff_min real(real32), dimension(3), intent(in), optional :: cutoff_max + integer, intent(in), optional :: history_len type(raffle_generator_type) :: generator end function init_raffle_generator end interface raffle_generator_type @@ -123,7 +143,8 @@ end function init_raffle_generator !############################################################################### module function init_raffle_generator( & - host, width, sigma, cutoff_min, cutoff_max & + host, width, sigma, cutoff_min, cutoff_max, & + history_len & ) result(generator) !! Initialise an instance of the raffle generator. !! @@ -143,6 +164,8 @@ module function init_raffle_generator( & !! Minimum cutoff for the 2-, 3-, and 4-body distribution functions. real(real32), dimension(3), intent(in), optional :: cutoff_max !! Maximum cutoff for the 2-, 3-, and 4-body distribution functions. + integer, intent(in), optional :: history_len + !! Length of the history for the 2-, 3-, and 4-body distribution functions. ! Local variables type(raffle_generator_type) :: generator @@ -153,19 +176,94 @@ module function init_raffle_generator( & if(present(host)) call generator%set_host(host) ! Set up the distribution function parameters - if( present(width) ) & + if(present(width)) & call generator%distributions%set_width(width) - if( present(sigma) ) & + if(present(sigma)) & call generator%distributions%set_sigma(sigma) - if( present(cutoff_min) ) & + if(present(cutoff_min)) & call generator%distributions%set_cutoff_min(cutoff_min) - if( present(cutoff_max) ) & + if(present(cutoff_max)) & call generator%distributions%set_cutoff_max(cutoff_max) + if(present(history_len)) & + call generator%distributions%set_history_len(history_len) + end function init_raffle_generator !############################################################################### +!############################################################################### + subroutine init_seed(this, put, get, num_threads) + !! Set the seed for the random number generator. + implicit none + + ! Arguments + class(raffle_generator_type), intent(inout) :: this + !! Instance of the raffle generator. + integer, dimension(..), intent(in), optional :: put + !! Seed for the random number generator. + integer, dimension(:), intent(out), optional :: get + !! Seed for the random number generator. + integer, intent(out), optional :: num_threads + !! Size of the seed array. + + ! Local variables + integer :: num_threads_ + !! Number of threads for the random number generator. + integer, dimension(:), allocatable :: seed_arr + !! Array of seeds for the random number generator. + + call random_seed( size = num_threads_ ) + allocate(seed_arr(num_threads_)) + if(present(put))then + select rank(put) + rank(0) + seed_arr(1:num_threads_) = put + rank(1) + if(size(put).eq.1)then + seed_arr(1:num_threads_) = put(1) + elseif(size(put).eq.num_threads_)then + seed_arr = put + else + call stop_program("Invalid seed array size") + return + end if + rank default + call stop_program("Invalid seed array") + return + end select + call random_seed( put = seed_arr ) + end if + + if(present(get))then + call random_seed( get = seed_arr ) + get = seed_arr + end if + + this%seed = seed_arr + if(present(num_threads)) num_threads = num_threads_ + + end subroutine init_seed +!############################################################################### + + +!############################################################################### + subroutine set_method_ratio_default(this, method_ratio) + !! Set the ratio of each placement method. + implicit none + + ! Arguments + class(raffle_generator_type), intent(inout) :: this + !! Instance of the raffle generator. + real(real32), dimension(5), intent(in) :: method_ratio + !! Ratio of each placement method. + + this%method_ratio_default = method_ratio + + end subroutine set_method_ratio_default +!############################################################################### + + !############################################################################### subroutine set_host(this, host) !! Set the host structure. @@ -179,11 +277,6 @@ subroutine set_host(this, host) class(basis_type), intent(in) :: host !! Basis of the host structure. - ! Local variables - integer :: i - !! Loop index. - - call this%host%copy(host) call this%distributions%host_system%set(this%host) @@ -192,6 +285,143 @@ end subroutine set_host !############################################################################### +!############################################################################### + function get_host(this) result(output) + !! Get the host structure. + !! + !! This procedure returns the host structure from the raffle generator. + implicit none + + ! Arguments + class(raffle_generator_type), intent(in) :: this + !! Instance of the raffle generator. + + type(basis_type) :: output + !! Basis of the host structure. + + call output%copy(this%host) + + end function get_host +!############################################################################### + + +!############################################################################### + function prepare_host( & + this, interface_location, interface_axis, depth, & + location_as_fractional & + ) result(stoichiometry) + !! Prepare the host structure for the raffle generator. + !! + !! This procedure prepares the host structure for the raffle generator. + implicit none + + ! Arguments + class(raffle_generator_type), intent(inout) :: this + !! Instance of the raffle generator. + real(real32), dimension(:), intent(in) :: interface_location + !! Location of the interface in the host structure. + integer, intent(in), optional :: interface_axis + !! Axis of the interface in the host structure. + real(real32), intent(in), optional :: depth + !! Depth of the interface. + logical, intent(in), optional :: location_as_fractional + !! Boolean whether interface location is given in fractional coordinates. + + type(stoichiometry_type), dimension(:), allocatable :: stoichiometry + !! Stoichiometry of the atoms removed from the host structure. + + ! Local variables + integer :: i, is, ia + !! Loop indices. + integer :: num_remove + !! Number of atoms removed from the host structure. + integer :: axis + !! Axis of the interface in the host structure. + real(real32) :: dist, depth_ + !! Distance to the interface and depth of the interface. + real(real32) :: lattice_const + !! Lattice constant of the host structure along the interface axis. + type(basis_type) :: host + !! Host structure. + logical :: location_as_fractional_ + !! Boolean whether interface location is given in fractional coordinates. + real(real32), dimension(size(interface_location)) :: intf_loc_ + integer, dimension(:), allocatable :: species_index_list + !! List of species indices to remove. + integer, dimension(:,:), allocatable :: remove_atom_list + !! List of atoms to be removed from the host structure. + + + !--------------------------------------------------------------------------- + ! Handle optional arguments + !--------------------------------------------------------------------------- + axis = 3 + if(present(interface_axis)) axis = interface_axis + depth_ = 3._real32 + if(present(depth)) depth_ = depth + call host%copy(this%host) + lattice_const = norm2(host%lat(axis,:)) + location_as_fractional_ = .false. + if(present(location_as_fractional)) & + location_as_fractional_ = location_as_fractional + if(location_as_fractional_)then + intf_loc_ = interface_location + else + intf_loc_ = interface_location / lattice_const + end if + + + !--------------------------------------------------------------------------- + ! Identify atoms to be removed from the host structure + !--------------------------------------------------------------------------- + num_remove = 0 + allocate(remove_atom_list(2,host%natom)) + do is = 1, host%nspec + atom_loop: do ia = 1, host%spec(is)%num + do i = 1, size(intf_loc_) + dist = host%spec(is)%atom(ia,axis) - intf_loc_(i) + dist = dist - ceiling(dist - 0.5_real32) + if( abs(dist * lattice_const) .le. depth_ )then + num_remove = num_remove + 1 + remove_atom_list(:,num_remove) = [ is, ia ] + cycle atom_loop + end if + end do + end do atom_loop + end do + + + !--------------------------------------------------------------------------- + ! Create the dictionary of atoms to be removed + !--------------------------------------------------------------------------- + if(num_remove.gt.0)then + remove_atom_list = remove_atom_list(1:2,1:num_remove) + call host%remove_atoms(remove_atom_list) + species_index_list = remove_atom_list(1,:) + call set(species_index_list) + call sort2D(remove_atom_list, 1) + allocate(stoichiometry(size(species_index_list))) + do i = 1, size(species_index_list) + stoichiometry(i)%element = host%spec(species_index_list(i))%name + stoichiometry(i)%num = & + count(remove_atom_list(1,:).eq.species_index_list(i)) + end do + end if + + + !--------------------------------------------------------------------------- + ! Reset the host structure + !--------------------------------------------------------------------------- + if(host%natom.eq.0)then + call stop_program("No atoms remaining in host structure") + return + end if + call this%set_host(host) + + end function prepare_host +!############################################################################### + + !############################################################################### subroutine set_grid(this, grid, grid_spacing, grid_offset) !! Set the grid for the raffle generator. @@ -234,7 +464,7 @@ subroutine set_grid(this, grid, grid_spacing, grid_offset) do i = 1, 3 this%grid(i) = nint( & ( this%bounds(2,i) - this%bounds(1,i) ) * & - modu(this%host%lat(i,:)) / this%grid_spacing & + norm2(this%host%lat(i,:)) / this%grid_spacing & ) end do end if @@ -294,7 +524,6 @@ end subroutine reset_bounds !############################################################################### - !############################################################################### subroutine generate(this, num_structures, & stoichiometry, method_ratio, seed, settings_out_file, & @@ -345,9 +574,7 @@ subroutine generate(this, num_structures, & !! Boolean to store the suppress_warnings value. type(basis_type) :: basis_template !! Basis of the structure to generate (i.e. allocated species and atoms). - real(real32), dimension(5) :: & - method_rand_limit = & - [1.0_real32, 0.1_real32, 0.5_real32, 0.5_real32, 1.0_real32] + real(real32), dimension(5) :: method_rand_limit !! Default ratio of each placement method. integer, dimension(:), allocatable :: seed_arr @@ -372,23 +599,16 @@ subroutine generate(this, num_structures, & !--------------------------------------------------------------------------- - ! Set the placement method selection limit numbers + ! Handle placement method optional argument !--------------------------------------------------------------------------- - if(verbose_.gt.0) write(*,*) "Setting method ratios" if(present(method_ratio))then method_rand_limit = method_ratio else - method_rand_limit = this%method_ratio + method_rand_limit = this%method_ratio_default end if this%method_ratio = method_rand_limit - ratio_norm = real(sum(method_rand_limit), real32) - method_rand_limit = method_rand_limit / ratio_norm - do i = 2, 5, 1 - method_rand_limit(i) = method_rand_limit(i) + method_rand_limit(i-1) - end do if(verbose_.gt.0) write(*,*) & - "Method random limits (void, rand, walk, grow, min): ", & - method_rand_limit + "Method ratio (void, rand, walk, grow, min): ", this%method_ratio !--------------------------------------------------------------------------- @@ -400,18 +620,28 @@ subroutine generate(this, num_structures, & end if end if + + !--------------------------------------------------------------------------- + ! Set the placement method selection limit numbers + !--------------------------------------------------------------------------- + if(verbose_.gt.0) write(*,*) "Setting method ratio limits" + ratio_norm = real(sum(method_rand_limit), real32) + method_rand_limit = method_rand_limit / ratio_norm + do i = 2, 5, 1 + method_rand_limit(i) = method_rand_limit(i) + method_rand_limit(i-1) + end do + if(verbose_.gt.0) write(*,*) & + "Method random limits (void, rand, walk, grow, min): ", & + method_rand_limit + + !--------------------------------------------------------------------------- ! Set the random seed !--------------------------------------------------------------------------- if(present(seed))then - call random_seed(size=num_seed) - allocate(seed_arr(num_seed)) - seed_arr = seed - call random_seed(put=seed_arr) - else - call random_seed(size=num_seed) - allocate(seed_arr(num_seed)) - call random_seed(get=seed_arr) + call this%init_seed( put = seed ) + elseif(.not.allocated(this%seed))then + call this%init_seed() end if @@ -444,7 +674,13 @@ subroutine generate(this, num_structures, & basis_template%nspec = num_insert_species basis_template%sysname = "inserts" + j = 0 do i = 1, basis_template%nspec + basis_template%spec(i)%atom_mask = & + [ ( .false., k = 1, basis_template%spec(i)%num, 1 ) ] + basis_template%spec(i)%atom_idx = & + [ ( k, k = j + 1, j + basis_template%spec(i)%num, 1 ) ] + j = j + basis_template%spec(i)%num allocate( & basis_template%spec(i)%atom(basis_template%spec(i)%num,3), & source = 0._real32 & @@ -454,7 +690,10 @@ subroutine generate(this, num_structures, & call stop_program("Host structure not set") return end if - basis_template = basis_merge(this%host,basis_template) + basis_template = basis_merge( & + this%host, basis_template, & + mask1 = .true., mask2 = .false. & + ) basis_template%lat = this%host%lat @@ -566,7 +805,7 @@ function generate_structure( & !! Initial basis to build upon. integer, dimension(:,:), intent(in) :: placement_list !! List of possible placements. - real(real32), dimension(5) :: method_rand_limit + real(real32), dimension(5), intent(in) :: method_rand_limit !! Upper limit of the random number to call each placement method. type(extended_basis_type) :: basis !! Generated basis. @@ -576,7 +815,7 @@ function generate_structure( & !! Exit code. ! Local variables - integer :: iplaced, void_ticker + integer :: iplaced, void_ticker, i !! Loop counters. integer :: num_insert_atoms !! Number of atoms to insert. @@ -610,8 +849,7 @@ function generate_structure( & !--------------------------------------------------------------------------- call basis%copy(basis_initial) call basis%create_images( & - max_bondlength = this%distributions%cutoff_max(1), & - atom_ignore_list = placement_list & + max_bondlength = this%distributions%cutoff_max(1) & ) num_insert_atoms = basis%natom - this%host%natom @@ -641,7 +879,6 @@ function generate_structure( & basis, & species_index_list, & [ this%distributions%bond_info(:)%radius_covalent ], & - placement_list_shuffled, & this%grid_offset & ) @@ -666,8 +903,7 @@ function generate_structure( & basis, & species_index_list, & [ placement_list_shuffled(:,iplaced) ], & - [ this%distributions%bond_info(:)%radius_covalent ], & - placement_list_shuffled(:,iplaced+1:) & + [ this%distributions%bond_info(:)%radius_covalent ] & ) end if if(.not.allocated(gridpoint_viability))then @@ -687,18 +923,14 @@ function generate_structure( & call random_number(rtmp1) if(rtmp1.le.method_rand_limit_(1)) then if(verbose.gt.0) write(*,*) "Add Atom Void" - point = place_method_void( & - gridpoint_viability, & - basis, & - placement_list_shuffled(:,iplaced+1:), viable & - ) + point = place_method_void( gridpoint_viability, basis, viable ) elseif(rtmp1.le.method_rand_limit_(2)) then if(verbose.gt.0) write(*,*) "Add Atom Random" point = place_method_rand( & this%distributions, & this%bounds, & basis, & - placement_list_shuffled(:,iplaced+1:), & + placement_list_shuffled(1,iplaced+1), & [ this%distributions%bond_info(:)%radius_covalent ], & this%max_attempts, & viable & @@ -709,7 +941,7 @@ function generate_structure( & this%distributions, & this%bounds, & basis, & - placement_list_shuffled(:,iplaced+1:), & + placement_list_shuffled(1,iplaced+1), & [ this%distributions%bond_info(:)%radius_covalent ], & this%max_attempts, & this%walk_step_size_coarse, this%walk_step_size_fine, & @@ -722,7 +954,7 @@ function generate_structure( & this%distributions, & this%bounds, & basis, & - placement_list_shuffled(:,iplaced+1:), & + placement_list_shuffled(1,iplaced+1), & [ this%distributions%bond_info(:)%radius_covalent ], & this%max_attempts, & viable & @@ -737,7 +969,7 @@ function generate_structure( & placement_list_shuffled(1,iplaced), & this%bounds, & basis, & - placement_list_shuffled(:,iplaced+1:), & + placement_list_shuffled(1,iplaced+1), & [ this%distributions%bond_info(:)%radius_covalent ], & this%max_attempts, & this%walk_step_size_coarse, this%walk_step_size_fine, & @@ -783,10 +1015,7 @@ function generate_structure( & placement_aborted = .true. exit placement_loop elseif(void_ticker.gt.10)then - point = place_method_void( & - gridpoint_viability, basis, & - placement_list_shuffled(:,iplaced+1:), viable & - ) + point = place_method_void( gridpoint_viability, basis, viable ) void_ticker = 0 end if if(.not.viable) cycle placement_loop @@ -801,6 +1030,8 @@ function generate_structure( & iplaced = iplaced + 1 basis%spec(placement_list_shuffled(1,iplaced))%atom( & placement_list_shuffled(2,iplaced),:3) = point(:3) + basis%spec(placement_list_shuffled(1,iplaced))%atom_mask( & + placement_list_shuffled(2,iplaced)) = .true. call basis%update_images( & max_bondlength = this%distributions%cutoff_max(1), & is = placement_list_shuffled(1,iplaced), & @@ -951,10 +1182,8 @@ function evaluate(this, basis) result(viability) !! Viability of the generated structures. ! Local variables - integer :: is, ia, species + integer :: is, ia, idx !! Loop indices. - integer, dimension(2,1) :: atom_ignore - !! Atom to ignore. type(extended_basis_type) :: basis_extd !! Extended basis for the structure to evaluate. @@ -967,11 +1196,12 @@ function evaluate(this, basis) result(viability) call this%distributions%set_element_map( & [ basis_extd%spec(:)%name ] & ) + call this%distributions%set_num_bins() do is = 1, basis%nspec - species = this%distributions%get_element_index( & + idx = this%distributions%get_element_index( & basis_extd%spec(is)%name & ) - if(species.eq.0)then + if(idx.eq.0)then call stop_program( & "Species "//& trim(basis_extd%spec(is)%name)//& @@ -980,14 +1210,14 @@ function evaluate(this, basis) result(viability) return end if do ia = 1, basis%spec(is)%num - atom_ignore(:,1) = [is,ia] + basis_extd%spec(is)%atom_mask(ia) = .false. viability = viability + & evaluate_point( this%distributions, & [ basis%spec(is)%atom(ia,1:3) ], & - species, basis_extd, & - atom_ignore, & + is, basis_extd, & [ this%distributions%bond_info(:)%radius_covalent ] & ) + basis_extd%spec(is)%atom_mask(ia) = .true. end do end do @@ -996,6 +1226,123 @@ end function evaluate !############################################################################### +!############################################################################### + function get_probability_density(this, basis, species_list, & + grid, grid_offset, grid_spacing, bounds, & + grid_output & + ) result(probability) + !! Get the probability density of the generated structures. + implicit none + + ! Arguments + class(raffle_generator_type), intent(inout) :: this + !! Instance of the raffle generator. + type(basis_type), intent(in) :: basis + !! Structure to evaluate. + character(len=3), dimension(:), intent(in) :: species_list + !! List of species to evaluate. + integer, dimension(3), intent(in), optional :: grid + !! Number of bins to divide the host structure into along each axis. + real(real32), dimension(3), intent(in), optional :: grid_offset + !! Offset of the gridpoints. + real(real32), intent(in), optional :: grid_spacing + !! Spacing of the bins. + real(real32), dimension(2,3), intent(in), optional :: bounds + !! Bounds for atom placement. + integer, dimension(3), intent(out), optional :: grid_output + + real(real32), dimension(:,:), allocatable :: probability + + ! Local variables + integer :: i, is, ia, idx + !! Loop indices. + real(real32) :: grid_spacing_ + !! Spacing of the bins. + integer, dimension(3) :: grid_ + !! Number of bins to divide the host structure into along each axis. + integer, dimension(size(species_list,1)) :: species_idx_list + real(real32), dimension(3) :: grid_offset_ + !! Offset of the gridpoints. + real(real32), dimension(2,3) :: bounds_ + !! Bounds for atom placement. + type(extended_basis_type) :: basis_extd + !! Extended basis for the structure to evaluate. + + + !--------------------------------------------------------------------------- + ! Set the grid and bounds + !--------------------------------------------------------------------------- + grid_ = -1 + grid_spacing_ = -1._real32 + grid_offset_ = 0._real32 + bounds_(1,:) = 0._real32 + bounds_(2,:) = 1._real32 + if(present(grid)) grid_ = grid + if(present(grid_offset)) grid_offset_ = grid_offset + if(present(grid_spacing)) grid_spacing_ = grid_spacing + if(present(bounds)) bounds_ = bounds + + if(any(grid_.eq.-1))then + if(grid_spacing_.lt.0._real32)then + call stop_program("Grid or grid spacing not set. One must be set") + return + end if + do i = 1, 3 + grid_(i) = nint( & + ( bounds_(2,i) - bounds_(1,i) ) * & + norm2(basis%lat(i,:)) / grid_spacing_ & + ) + end do + end if + if(present(grid_output)) grid_output = grid_ + call this%distributions%set_num_bins() + + + call basis_extd%copy(basis) + do i = 1, size(species_list) + call basis_extd%add_atom( & + species_list(i), & + position = [0._real32, 0._real32, 0._real32], & + mask = .false. & + ) + species_idx_list(i) = & + findloc(basis_extd%spec(:)%name, strip_null(species_list(i)), dim=1) + end do + do is = 1, basis_extd%nspec + idx = this%distributions%get_element_index( & + basis_extd%spec(is)%name & + ) + if(idx.eq.0)then + call stop_program( & + "Species "//& + trim(basis_extd%spec(is)%name)//& + " not found in distribution functions" & + ) + return + end if + end do + call basis_extd%create_images( & + max_bondlength = this%distributions%cutoff_max(1) & + ) + + + call this%distributions%set_element_map( & + [ basis_extd%spec(:)%name ] & + ) + probability = get_gridpoints_and_viability( & + this%distributions, & + grid_, & + bounds_, & + basis_extd, & + species_idx_list, & + [ this%distributions%bond_info(:)%radius_covalent ], & + grid_offset = grid_offset_ & + ) + + end function get_probability_density +!############################################################################### + + !############################################################################### subroutine print_generator_settings(this, file) !! Print the raffle generator settings. diff --git a/src/fortran/lib/mod_geom_extd.f90 b/src/fortran/lib/mod_geom_extd.f90 index 3b1d4dd0..849ae7aa 100644 --- a/src/fortran/lib/mod_geom_extd.f90 +++ b/src/fortran/lib/mod_geom_extd.f90 @@ -5,7 +5,7 @@ module raffle__geom_extd !! within a specified distance of the unit cell. This is useful for !! calculating interactions between atoms that are not within the unit cell. use raffle__constants, only: real32, pi - use raffle__misc_linalg, only: modu, cross, inverse_3x3 + use raffle__misc_linalg, only: cross, inverse_3x3 use raffle__geom_rw, only: basis_type, species_type implicit none @@ -33,7 +33,7 @@ module raffle__geom_extd contains !############################################################################### - subroutine create_images(this, max_bondlength, atom_ignore_list) + subroutine create_images(this, max_bondlength) !! Create the images for the basis set. implicit none @@ -42,8 +42,6 @@ subroutine create_images(this, max_bondlength, atom_ignore_list) !! Parent of the procedure. Instance of the extended basis. real(real32), intent(in) :: max_bondlength !! Maximum distance to extend the basis set. - integer, dimension(:,:), intent(in), optional :: atom_ignore_list - !! List of atoms to ignore when creating images. ! Local variables integer :: is, ia, i, j, k @@ -54,18 +52,6 @@ subroutine create_images(this, max_bondlength, atom_ignore_list) !! Temporary vector for storing atom positions. type(species_type), dimension(this%nspec) :: image_species !! Temporary store for the images. - integer, dimension(:,:), allocatable :: atom_ignore_list_ - !! List of atoms to ignore when creating images. - - - !--------------------------------------------------------------------------- - ! initialise the atom_ignore_list - !--------------------------------------------------------------------------- - if(present(atom_ignore_list)) then - atom_ignore_list_ = atom_ignore_list(:,:) - else - allocate(atom_ignore_list_(0,0)) - end if !--------------------------------------------------------------------------- @@ -74,9 +60,9 @@ subroutine create_images(this, max_bondlength, atom_ignore_list) ! won't work for extremely acute/obtuse angle cells ! (due to diagonal path being shorter than individual lattice vectors) !--------------------------------------------------------------------------- - amax = ceiling(max_bondlength/modu(this%lat(1,:))) - bmax = ceiling(max_bondlength/modu(this%lat(2,:))) - cmax = ceiling(max_bondlength/modu(this%lat(3,:))) + amax = ceiling(max_bondlength/norm2(this%lat(1,:))) + bmax = ceiling(max_bondlength/norm2(this%lat(2,:))) + cmax = ceiling(max_bondlength/norm2(this%lat(3,:))) spec_loop: do is = 1, this%nspec @@ -92,9 +78,7 @@ subroutine create_images(this, max_bondlength, atom_ignore_list) image_species(is)%radius = this%spec(is)%radius image_species(is)%name = this%spec(is)%name atom_loop: do ia = 1, this%spec(is)%num - do i = 1, size(atom_ignore_list_,2), 1 - if(all(atom_ignore_list_(:,i).eq.[is,ia])) cycle atom_loop - end do + if(.not.this%spec(is)%atom_mask(ia)) cycle atom_loop do i=-amax,amax+1,1 vtmp1(1) = this%spec(is)%atom(ia,1) + real(i, real32) do j=-bmax,bmax+1,1 @@ -168,9 +152,9 @@ subroutine update_images(this, max_bondlength, is, ia) ! (due to diagonal path being shorter than individual lattice vectors) !--------------------------------------------------------------------------- num_images = this%image_spec(is)%num - amax = ceiling(max_bondlength/modu(this%lat(1,:))) - bmax = ceiling(max_bondlength/modu(this%lat(2,:))) - cmax = ceiling(max_bondlength/modu(this%lat(3,:))) + amax = ceiling(max_bondlength/norm2(this%lat(1,:))) + bmax = ceiling(max_bondlength/norm2(this%lat(2,:))) + cmax = ceiling(max_bondlength/norm2(this%lat(3,:))) dim = 3 do i = 1, this%nspec if ( size(this%spec(i)%atom,2) .gt. dim) dim = size(this%spec(i)%atom,2) diff --git a/src/fortran/lib/mod_geom_rw.f90 b/src/fortran/lib/mod_geom_rw.f90 index f4eecf3f..d817cd56 100644 --- a/src/fortran/lib/mod_geom_rw.f90 +++ b/src/fortran/lib/mod_geom_rw.f90 @@ -6,7 +6,7 @@ module raffle__geom_rw use raffle__constants, only: pi,real32 use raffle__io_utils, only: stop_program, print_warning use raffle__misc, only: to_upper, to_lower, jump, icount, strip_null - use raffle__misc_linalg, only: modu, inverse_3x3 + use raffle__misc_linalg, only: inverse_3x3 implicit none @@ -31,6 +31,11 @@ module raffle__geom_rw type :: species_type !! Derived type to store information about a species/element. + integer, allocatable, dimension(:) :: atom_idx + !! The indices of the atoms of this species in the basis. + !! For ASE compatibility. + logical, dimension(:), allocatable :: atom_mask + !! The mask of the atoms of this species. real(real32), allocatable ,dimension(:,:) :: atom !! The atomic positions of the species. real(real32) :: mass @@ -69,8 +74,12 @@ module raffle__geom_rw !! Procedure to convert the basis to cartesian coordinates. procedure, pass(this) :: copy !! Procedure to copy the basis. + procedure, pass(this) :: set_atom_mask + !! Procedure to set the atom mask of the basis. procedure, pass(this) :: get_lattice_constants !! Procedure to get the lattice constants of the basis. + procedure, pass(this) :: add_atom + !! Procedure to add an atom to the basis. procedure, pass(this) :: remove_atom !! Procedure to remove an atom from the basis. procedure, pass(this) :: remove_atoms @@ -112,7 +121,7 @@ end function init_basis_type !############################################################################### subroutine allocate_species( & this, num_species, & - species_symbols, species_count, atoms ) + species_symbols, species_count, atoms, atom_idx_list ) !! Allocate the species in the basis. implicit none @@ -127,9 +136,11 @@ subroutine allocate_species( & !! Optional. The number of atoms of each species. real(real32), dimension(:,:), intent(in), optional :: atoms !! Optional. The atomic positions of the species. - + integer, dimension(:), intent(in), optional :: atom_idx_list + !! Optional. The indices of the atoms of the species. + ! Local variables - integer :: i, istart, iend + integer :: i, j, istart, iend !! Loop index. if(present(num_species)) this%nspec = num_species @@ -148,14 +159,21 @@ subroutine allocate_species( & istart = 1 do i = 1, this%nspec iend = istart + this%spec(i)%num - 1 + allocate(this%spec(i)%atom_mask(this%spec(i)%num), source = .true.) + allocate(this%spec(i)%atom_idx(this%spec(i)%num)) allocate(this%spec(i)%atom(this%spec(i)%num,3)) if(present(atoms))then this%spec(i)%atom = atoms(istart:iend,:3) end if + if(present(atom_idx_list))then + this%spec(i)%atom_idx = atom_idx_list(istart:iend) + else + this%spec(i)%atom_idx = [ ( j, j = istart, iend, 1 ) ] + end if istart = iend + 1 end do end if natom_check - + do i = 1, this%nspec call get_element_properties( & this%spec(i)%name, & @@ -163,11 +181,11 @@ subroutine allocate_species( & charge = this%spec(i)%charge, & radius = this%spec(i)%radius ) end do - + end subroutine allocate_species !############################################################################### - + !############################################################################### subroutine geom_read(UNIT, basis, length, iostat) !! Read geometry from a file. @@ -259,7 +277,7 @@ subroutine geom_write(UNIT, basis) case(4) call stop_program("ERROR: Not yet set up for CRYSTAL") return - case(5) + case(5) call XYZ_geom_write(UNIT,basis) case(6) call extXYZ_geom_write(UNIT,basis) @@ -286,7 +304,7 @@ subroutine VASP_geom_read(UNIT, basis, length, iostat) integer :: Reason !! The I/O status of the read. - integer :: pos, count + integer :: pos, count, natom !! Temporary integer variables. real(real32) :: scal !! The scaling factor of the lattice. @@ -374,10 +392,15 @@ subroutine VASP_geom_read(UNIT, basis, length, iostat) !--------------------------------------------------------------------------- ! read basis !--------------------------------------------------------------------------- + natom = 0 do i = 1, basis%nspec + allocate(basis%spec(i)%atom_idx(basis%spec(i)%num)) + allocate(basis%spec(i)%atom_mask(basis%spec(i)%num), source = .true.) allocate(basis%spec(i)%atom(basis%spec(i)%num,length_)) basis%spec(i)%atom(:,:)=0._real32 do j = 1, basis%spec(i)%num + natom = natom + 1 + basis%spec(i)%atom_idx(j) = natom read(UNIT,*) (basis%spec(i)%atom(j,k),k=1,3) end do end do @@ -401,9 +424,9 @@ subroutine VASP_geom_read(UNIT, basis, length, iostat) end do end do basis%natom=sum(basis%spec(:)%num) - + if(present(iostat)) iostat = iostat_ - + end subroutine VASP_geom_read !############################################################################### @@ -542,8 +565,8 @@ subroutine QE_geom_read(UNIT,basis,length) exit basfind end if end do basfind - - + + !--------------------------------------------------------------------------- ! read basis !--------------------------------------------------------------------------- @@ -571,6 +594,8 @@ subroutine QE_geom_read(UNIT,basis,length) basis%spec(1:basis%nspec)%name = tmp_spec(1:basis%nspec) do i = 1, basis%nspec basis%spec(i)%num = 0 + allocate(basis%spec(i)%atom_idx(tmp_natom(i))) + allocate(basis%spec(i)%atom_mask(tmp_natom(i)), source = .true.) allocate(basis%spec(i)%atom(tmp_natom(i),length_)) end do @@ -580,6 +605,7 @@ subroutine QE_geom_read(UNIT,basis,length) do j = 1, basis%nspec if(basis%spec(j)%name.eq.ctmp)then basis%spec(j)%num = basis%spec(j)%num + 1 + basis%spec(j)%atom_idx(basis%spec(j)%num) = i basis%spec(j)%atom(basis%spec(j)%num,1:3) = tmpvec(1:3) exit end if @@ -685,7 +711,7 @@ subroutine CASTEP_geom_read(UNIT, basis, length) character(len=200) :: buffer, store !! Temporary character variables. logical :: labc - !! Logical variable to determine whether the lattice is in abc or + !! Logical variable to determine whether the lattice is in abc or !! cartesian coordinates. integer, dimension(1000) :: tmp_natom !! Temporary array to store the number of atoms of each species. @@ -694,7 +720,7 @@ subroutine CASTEP_geom_read(UNIT, basis, length) character(len=3), dimension(1000) :: tmp_spec !! Temporary array to store the species names. - + !--------------------------------------------------------------------------- ! determine dimension of basis (include translation dimension for symmetry?) !--------------------------------------------------------------------------- @@ -727,7 +753,7 @@ subroutine CASTEP_geom_read(UNIT, basis, length) if(index(trim(buffer),"CART").ne.0) labc = .false. store = "" itmp1 = 0 - lattice_loop: do + lattice_loop: do itmp1 = itmp1 + 1 read(UNIT,'(A)',iostat=Reason) buffer if(Reason.ne.0) exit lattice_loop @@ -980,8 +1006,8 @@ subroutine XYZ_geom_read(UNIT, basis, length, iostat) end do checkspec end if end do - - + + !--------------------------------------------------------------------------- ! move basis from temporary basis to main basis. ! done to allow for correct allocation of number of and per species @@ -994,9 +1020,9 @@ subroutine XYZ_geom_read(UNIT, basis, length, iostat) basis%spec(i)%atom(:,:) = 0 basis%spec(i)%atom(1:tmp_num(i),1:3) = tmp_bas(i,1:tmp_num(i),1:3) end do - + if(present(iostat)) iostat = iostat_ - + end subroutine XYZ_geom_read !############################################################################### @@ -1094,11 +1120,11 @@ subroutine extXYZ_geom_read(UNIT, basis, length, iostat) index1 = index(buffer,'Lattice="') + 9 index2 = index(buffer(index1:),'"') + index1 - 2 read(buffer(index1:index2),*) ( ( basis%lat(i,j), j = 1, 3), i = 1, 3) - + index1 = index(buffer,'free_energy=') + 12 read(buffer(index1:),*) basis%energy - - + + !--------------------------------------------------------------------------- ! read basis !--------------------------------------------------------------------------- @@ -1126,8 +1152,8 @@ subroutine extXYZ_geom_read(UNIT, basis, length, iostat) end do checkspec end if end do - - + + !--------------------------------------------------------------------------- ! move basis from temporary basis to main basis. ! done to allow for correct allocation of number of and per species @@ -1144,9 +1170,9 @@ subroutine extXYZ_geom_read(UNIT, basis, length, iostat) basis%sysname = basis%sysname//trim(buffer) if(i.lt.basis%nspec) basis%sysname = trim(adjustl(basis%sysname))//"_" end do - + if(present(iostat)) iostat = iostat_ - + end subroutine extXYZ_geom_read !############################################################################### @@ -1196,7 +1222,7 @@ end subroutine extXYZ_geom_write subroutine convert(this) !! Convert the basis between direct and cartesian coordinates. implicit none - + ! Arguments class(basis_type), intent(inout) :: this !! Parent. The basis to convert. @@ -1207,7 +1233,7 @@ subroutine convert(this) real(real32), dimension(3,3) :: lattice !! The reciprocal lattice vectors. - + if(this%lcart)then lattice = inverse_3x3( this%lat ) else @@ -1221,7 +1247,7 @@ subroutine convert(this) matmul( this%spec(is)%atom(ia,1:3), lattice ) end do end do - + end subroutine convert !############################################################################### @@ -1285,7 +1311,7 @@ function convert_lat_to_abc(lattice, radians) result(abc_angle) do i = 1, 3 - abc_angle(1,i)=modu(lattice(i,:)) + abc_angle(1,i)=norm2(lattice(i,:)) end do do i = 1, 3 end do @@ -1346,8 +1372,8 @@ subroutine copy(this, basis, length) ! Local variables - integer :: i - !! Loop index. + integer :: i, j + !! Loop indices. integer :: length_, length_input !! The dimension of the basis atom positions. @@ -1368,6 +1394,9 @@ subroutine copy(this, basis, length) !--------------------------------------------------------------------------- if(allocated(this%spec))then do i = 1, this%nspec + if(allocated(this%spec(i)%atom_mask)) & + deallocate(this%spec(i)%atom_mask) + if(allocated(this%spec(i)%atom_idx)) deallocate(this%spec(i)%atom_idx) if(allocated(this%spec(i)%atom)) deallocate(this%spec(i)%atom) end do deallocate(this%spec) @@ -1379,10 +1408,19 @@ subroutine copy(this, basis, length) !--------------------------------------------------------------------------- allocate(this%spec(basis%nspec)) do i = 1, basis%nspec - allocate(this%spec(i)%atom(& - basis%spec(i)%num,length_)) + allocate(this%spec(i)%atom_mask(basis%spec(i)%num), source = .true.) + allocate(this%spec(i)%atom_idx(basis%spec(i)%num)) + allocate(this%spec(i)%atom(basis%spec(i)%num,length_)) + + if(allocated(basis%spec(i)%atom_mask)) & + this%spec(i)%atom_mask = basis%spec(i)%atom_mask - this%spec(i)%atom(:,:3) = basis%spec(i)%atom(:,:3) + if(allocated(basis%spec(i)%atom_idx))then + this%spec(i)%atom_idx = basis%spec(i)%atom_idx + else + this%spec(i)%atom_idx = [ ( j, j = sum(basis%spec(1:i-1:1)%num) + 1, & + sum(basis%spec(1:i)%num) ) ] + end if if(length_input.eq.length_)then this%spec(i)%atom(:,:length_) = basis%spec(i)%atom(:,:length_) elseif(length_input.gt.length_)then @@ -1410,6 +1448,134 @@ end subroutine copy !############################################################################### +!############################################################################### + subroutine set_atom_mask(this, index_list) + !! Set the mask for the atoms in the basis. + implicit none + + ! Arguments + class(basis_type), intent(inout) :: this + !! Parent. The basis. + integer, dimension(:,:), intent(in), optional :: index_list + !! The list of indices to set the mask for. + + ! Local variables + integer :: i + !! Loop index. + + + do i = 1, this%nspec + if(.not.allocated(this%spec(i)%atom_mask))then + allocate( & + this%spec(i)%atom_mask(this%spec(i)%num), source = .true. & + ) + end if + end do + + if(present(index_list))then + do i = 1, size(index_list,2) + this%spec(index_list(1,i))%atom_mask(index_list(2,i)) = & + .not.this%spec(index_list(1,i))%atom_mask(index_list(2,i)) + end do + end if + + end subroutine set_atom_mask +!############################################################################### + + +!############################################################################### + subroutine add_atom(this, species, position, is_cartesian, mask) + !! Add an atom to the basis. + implicit none + + ! Arguments + class(basis_type), intent(inout) :: this + !! Parent. The basis. + character(len=3), intent(in) :: species + !! The species of the atom to add. + real(real32), dimension(3), intent(in) :: position + !! The position of the atom to add. + logical, intent(in), optional :: is_cartesian + !! Optional. Boolean whether the position is in cartesian coordinates. + !! NOT YET IMPLEMENTED. + logical, intent(in), optional :: mask + !! Optional. Boolean whether to add a mask for the atom. + + ! Local variables + integer :: j + !! Loop index. + integer :: idx + !! The index of the species in the basis. + integer :: length + !! The dimension of the basis atom positions. + logical :: mask_ + !! Boolean mask for the atom. + integer, dimension(:), allocatable :: atom_idx + !! Temporary array. + logical, dimension(:), allocatable :: atom_mask + !! Temporary array. + real(real32), dimension(:,:), allocatable :: positions + !! Temporary array. + type(species_type), dimension(:), allocatable :: species_list + !! Temporary array. + + + mask_ = .true. + if(present(mask)) mask_ = mask + + this%natom = this%natom + 1 + length = size(this%spec(1)%atom,dim=2) + idx = findloc(this%spec(:)%name, strip_null(species), dim=1) + if(idx.eq.0)then + this%nspec = this%nspec + 1 + allocate(species_list(this%nspec)) + species_list(1:this%nspec-1) = this%spec(1:this%nspec-1) + deallocate(this%spec) + species_list(this%nspec)%name = strip_null(species) + species_list(this%nspec)%num = 1 + call get_element_properties(species_list(this%nspec)%name, & + species_list(this%nspec)%mass, & + species_list(this%nspec)%charge, & + species_list(this%nspec)%radius & + ) + allocate(species_list(this%nspec)%atom_idx(1)) + allocate(species_list(this%nspec)%atom_mask(1), source = mask_) + species_list(this%nspec)%atom_idx(1) = this%natom + allocate(species_list(this%nspec)%atom(1,length)) + species_list(this%nspec)%atom(1,:) = 0._real32 + species_list(this%nspec)%atom(1,:3) = position + this%spec = species_list + deallocate(species_list) + else + allocate(atom_mask(this%spec(idx)%num+1), source = .true.) + if(allocated(this%spec(idx)%atom_mask))then + atom_mask(1:this%spec(idx)%num) = this%spec(idx)%atom_mask + end if + atom_mask(this%spec(idx)%num+1) = mask_ + allocate(atom_idx(this%spec(idx)%num+1)) + if(allocated(this%spec(idx)%atom_idx))then + atom_idx(1:this%spec(idx)%num) = this%spec(idx)%atom_idx + else + atom_idx(1:this%spec(idx)%num) = [ ( j, j = 1, this%spec(idx)%num ) ] + end if + atom_idx(this%spec(idx)%num+1) = this%natom + allocate(positions(this%spec(idx)%num+1,length)) + positions = 0._real32 + positions(1:this%spec(idx)%num,:) = this%spec(idx)%atom + positions(this%spec(idx)%num+1,:3) = position + this%spec(idx)%num = this%spec(idx)%num + 1 + this%spec(idx)%atom_mask = atom_mask + this%spec(idx)%atom_idx = atom_idx + this%spec(idx)%atom = positions + deallocate(atom_mask) + deallocate(atom_idx) + deallocate(positions) + end if + + end subroutine add_atom +!############################################################################### + + !############################################################################### subroutine remove_atom(this, ispec, iatom) !! Remove an atom from the basis. @@ -1424,6 +1590,12 @@ subroutine remove_atom(this, ispec, iatom) ! Local variables integer :: i !! Loop index. + integer :: remove_idx + !! The index associated with the atom to remove. + integer, dimension(:), allocatable :: atom_idx + !! Temporary array to store the atomic indices. + logical, dimension(:), allocatable :: atom_mask + !! Temporary array to store the atomic masks. real(real32), dimension(:,:), allocatable :: atom !! Temporary array to store the atomic positions. @@ -1431,17 +1603,48 @@ subroutine remove_atom(this, ispec, iatom) !--------------------------------------------------------------------------- ! remove atom from basis !--------------------------------------------------------------------------- + remove_idx = this%spec(ispec)%atom_idx(iatom) do i = 1, this%nspec if(i.eq.ispec)then if(iatom.gt.this%spec(i)%num)then call stop_program("Atom to remove does not exist") return end if + allocate(atom_mask(this%spec(i)%num-1), source = .true.) + allocate(atom_idx(this%spec(i)%num-1)) allocate(atom(this%spec(i)%num-1,size(this%spec(i)%atom,2))) - atom(1:iatom-1:1,:) = this%spec(i)%atom(1:iatom-1:1,:) - atom(iatom:this%spec(i)%num-1:1,:) = & - this%spec(i)%atom(iatom+1:this%spec(i)%num:1,:) + if(iatom.eq.1)then + atom_mask(1:this%spec(i)%num-1) = & + this%spec(i)%atom_mask(2:this%spec(i)%num:1) + atom_idx(1:this%spec(i)%num-1) = & + this%spec(i)%atom_idx(2:this%spec(i)%num:1) + atom(1:this%spec(i)%num-1:1,:) = & + this%spec(i)%atom(2:this%spec(i)%num:1,:) + elseif(iatom.eq.this%spec(i)%num)then + atom_mask(1:this%spec(i)%num-1) = & + this%spec(i)%atom_mask(1:this%spec(i)%num-1:1) + atom_idx(1:this%spec(i)%num-1) = & + this%spec(i)%atom_idx(1:this%spec(i)%num-1:1) + atom(1:this%spec(i)%num-1:1,:) = & + this%spec(i)%atom(1:this%spec(i)%num-1:1,:) + else + atom_mask(1:iatom-1:1) = this%spec(i)%atom_mask(1:iatom-1:1) + atom_idx(1:iatom-1:1) = this%spec(i)%atom_idx(1:iatom-1:1) + atom_idx(iatom:this%spec(i)%num-1:1) = & + this%spec(i)%atom_idx(iatom+1:this%spec(i)%num:1) + atom(1:iatom-1:1,:) = this%spec(i)%atom(1:iatom-1:1,:) + atom(iatom:this%spec(i)%num-1:1,:) = & + this%spec(i)%atom(iatom+1:this%spec(i)%num:1,:) + end if + where(atom_idx(1:this%spec(i)%num-1:1).gt.remove_idx) + atom_idx(1:this%spec(i)%num-1:1) = & + atom_idx(1:this%spec(i)%num-1:1) - 1 + end where + this%spec(i)%atom_mask = atom_mask + this%spec(i)%atom_idx = atom_idx this%spec(i)%atom = atom + deallocate(atom_mask) + deallocate(atom_idx) deallocate(atom) this%spec(i)%num = this%spec(i)%num - 1 this%natom = this%natom - 1 @@ -1621,7 +1824,7 @@ subroutine get_element_properties(element, charge, mass, radius) mass_ = 30.974_real32 charge_ = 15.0_real32 radius_ = 1.07_real32 - case('S') + case('S') mass_ = 32.06_real32 charge_ = 16.0_real32 radius_ = 1.05_real32 @@ -2050,4 +2253,4 @@ subroutine get_element_properties(element, charge, mass, radius) end subroutine get_element_properties !############################################################################### -end module raffle__geom_rw \ No newline at end of file +end module raffle__geom_rw diff --git a/src/fortran/lib/mod_geom_utils.f90 b/src/fortran/lib/mod_geom_utils.f90 index 8d0a4b37..797a5e4b 100644 --- a/src/fortran/lib/mod_geom_utils.f90 +++ b/src/fortran/lib/mod_geom_utils.f90 @@ -17,7 +17,8 @@ module raffle__geom_utils contains !############################################################################### - function basis_merge(basis1,basis2,length,map1,map2) result(output) + function basis_merge(basis1,basis2,length,map1,map2, mask1, mask2) & + result(output) !! Merge two supplied bases !! !! Merge two bases assuming that the lattice is the same @@ -32,6 +33,8 @@ function basis_merge(basis1,basis2,length,map1,map2) result(output) !! Number of dimensions for atomic positions (default 3). integer, allocatable, dimension(:,:,:), optional, intent(inout) :: map1,map2 !! Maps for atoms in the two bases. + logical, intent(in), optional :: mask1, mask2 + !! Mask for atoms in the two bases. ! Local variables integer :: i, j, k, itmp, dim @@ -100,32 +103,67 @@ function basis_merge(basis1,basis2,length,map1,map2) result(output) ! set up atoms in merged basis !--------------------------------------------------------------------------- do i = 1, basis1%nspec + allocate(output%spec(i)%atom_mask(output%spec(i)%num), source = .true.) + allocate(output%spec(i)%atom_idx(output%spec(i)%num)) allocate(output%spec(i)%atom(output%spec(i)%num,dim)) + if(allocated(basis1%spec(i)%atom_mask)) & + output%spec(i)%atom_mask(1:basis1%spec(i)%num) = basis1%spec(i)%atom_mask + if(allocated(basis1%spec(i)%atom_idx))then + output%spec(i)%atom_idx(1:basis1%spec(i)%num) = basis1%spec(i)%atom_idx + else + output%spec(i)%atom_idx(1:basis1%spec(i)%num) = [(i,i=1,basis1%spec(i)%num)] + end if output%spec(i)%atom(:,:)=0._real32 - output%spec(i)%atom(1:basis1%spec(i)%num,:3)=basis1%spec(i)%atom(:,:3) - if(lmap) new_map(i,:basis1%spec(i)%num,:)=map1(i,:basis1%spec(i)%num,:) + output%spec(i)%atom(1:basis1%spec(i)%num,:3) = basis1%spec(i)%atom(:,:3) + if(lmap) new_map(i,:basis1%spec(i)%num,:) = map1(i,:basis1%spec(i)%num,:) + if(present(mask1)) output%spec(i)%atom_mask(1:basis1%spec(i)%num) = mask1 end do do i = 1, basis2%nspec if(match(i).gt.basis1%nspec)then + allocate(output%spec(match(i))%atom_mask(output%spec(match(i))%num), & + source = .true.) + if(allocated(basis2%spec(i)%atom_mask)) & + output%spec(match(i))%atom_mask(:) = basis2%spec(i)%atom_mask(:) + allocate(output%spec(match(i))%atom_idx(output%spec(match(i))%num)) + if(allocated(basis2%spec(i)%atom_idx))then + output%spec(match(i))%atom_idx(:) = & + basis2%spec(i)%atom_idx(:) + basis1%natom + else + output%spec(match(i))%atom_idx(:) = & + [(i,i=1,basis2%spec(i)%num)] + end if allocate(output%spec(match(i))%atom(output%spec(match(i))%num,dim)) output%spec(match(i))%atom(:,:)=0._real32 output%spec(match(i))%atom(:,:3)=basis2%spec(i)%atom(:,:3) if(lmap) new_map(match(i),:basis2%spec(i)%num,:) = & map2(i,:basis2%spec(i)%num,:) + if(present(mask2)) output%spec(match(i))%atom_mask(:) = mask2 else itmp=basis1%spec(match(i))%num + if(allocated(basis2%spec(i)%atom_mask)) & + output%spec(match(i))%atom_mask(itmp+1:basis2%spec(i)%num+itmp) = & + basis2%spec(i)%atom_mask(:) + if(allocated(basis2%spec(i)%atom_idx))then + output%spec(match(i))%atom_idx(itmp+1:basis2%spec(i)%num+itmp) = & + basis2%spec(i)%atom_idx(:) + basis1%natom + else + output%spec(match(i))%atom_idx(itmp+1:basis2%spec(i)%num+itmp) = & + [(i,i=1,basis2%spec(i)%num)] + end if output%spec(match(i))%atom(itmp+1:basis2%spec(i)%num+itmp,:3) = & - basis2%spec(i)%atom(:,:3) + basis2%spec(i)%atom(:,:3) if(lmap) new_map(match(i),itmp+1:basis2%spec(i)%num+itmp,:) = & - map2(i,:basis2%spec(i)%num,:) + map2(i,:basis2%spec(i)%num,:) + if(present(mask2)) & + output%spec(match(i))%atom_mask( & + itmp+1:basis2%spec(i)%num+itmp & + ) = mask2 end if end do output%natom=sum(output%spec(:)%num) - if(lmap) call move_alloc(new_map,map1) - return end function basis_merge !############################################################################### diff --git a/src/fortran/lib/mod_io_utils.F90 b/src/fortran/lib/mod_io_utils.F90 index cae6d338..119f093b 100644 --- a/src/fortran/lib/mod_io_utils.F90 +++ b/src/fortran/lib/mod_io_utils.F90 @@ -7,7 +7,7 @@ module raffle__io_utils logical :: test_error_handling = .false. logical :: suppress_warnings = .false. - character(len=*), parameter :: raffle__version__ = "1.0.1" + character(len=*), parameter :: raffle__version__ = "1.1.0" private diff --git a/src/fortran/lib/mod_misc.f90 b/src/fortran/lib/mod_misc.f90 index 83a3ec69..12caf53a 100644 --- a/src/fortran/lib/mod_misc.f90 +++ b/src/fortran/lib/mod_misc.f90 @@ -20,6 +20,11 @@ module raffle__misc procedure isort1D,rsort1D end interface sort1D + interface sort2D + !! Sort a 2D array from min to max along the first column. + procedure isort2D,rsort2D + end interface sort2D + interface set !! Reduce an array to its unique elements. procedure iset,rset, cset @@ -81,7 +86,7 @@ subroutine sort_str(list, lcase) call cswap(list(i),list(loc+i-1)) end do if(lcase_) list=tlist - + end subroutine sort_str !############################################################################### @@ -128,7 +133,7 @@ function sort_str_order(list,lcase) result(order) do i = 1, size(list) torder(i) = i end do - + do i = 1, size(list) loc = minloc(list(i:),dim=1) if(loc.eq.1) cycle @@ -136,14 +141,14 @@ function sort_str_order(list,lcase) result(order) call cswap(list(i),list(loc+i-1)) call iswap(torder(i),torder(loc+i-1)) end do - + allocate(order(size(list))) do i = 1, size(list) order(i) = findloc(torder,i,dim=1) end do - + if(lcase_) list=tlist - + return end function sort_str_order !############################################################################### @@ -179,7 +184,7 @@ subroutine isort1D(arr1,arr2,reverse) dim=size(arr1,dim=1) do i = 1, dim if(reverse_)then - loc=maxloc(arr1(i:dim),dim=1)+i-1 + loc=maxloc(arr1(i:dim),dim=1)+i-1 else loc=minloc(arr1(i:dim),dim=1)+i-1 end if @@ -232,7 +237,7 @@ subroutine rsort1D(arr1,arr2,reverse) do i = 1, dim select case(reverse_) case(.true.) - loc=maxloc(arr1(i:dim),dim=1)+i-1 + loc=maxloc(arr1(i:dim),dim=1)+i-1 case default loc=minloc(arr1(i:dim),dim=1)+i-1 end select @@ -301,57 +306,68 @@ end subroutine quicksort !############################################################################### - subroutine sort2D(arr,dim) + subroutine isort2D(arr, idx) !! Sort a 2D array along the first column. implicit none ! Arguments - integer, intent(in) :: dim - !! Dimension to sort along. - real(real32), dimension(dim,3), intent(inout) :: arr + integer, intent(in) :: idx + !! Index of 1st column to sort by. + integer, dimension(:,:), intent(inout) :: arr !! Array to be sorted. ! Local variables - integer :: i,j,loc,istart + integer :: i !! Loop indices. - integer, dimension(3) :: a123 - !! Array to store the order of sorting. - real(real32), dimension(3) :: buff + integer :: len, loc + !! Length of the array and location of the minimum element. + integer, dimension(size(arr,dim=1)) :: buff !! Buffer for swapping elements. - a123(:)=(/1,2,3/) - istart=1 - do j = 1, 3 - do i = j, dim - loc = minloc( & - abs(arr(i:dim,a123(1))), & - dim = 1, & - mask = (abs(arr(i:dim,a123(1))).gt.1.D-5) & - ) + i - 1 - buff(:) = arr(i,:) - arr(i,:) = arr(loc,:) - arr(loc,:) = buff(:) - end do + len = size(arr,dim=2) + do i = 1, len + loc = minloc(arr(idx,i:len),dim=1) + if(loc.eq.1) cycle + loc = loc + i - 1 + buff(:) = arr(:,i) + arr(:,i) = arr(:,loc) + arr(:,loc) = buff(:) + end do + + end subroutine isort2D +!############################################################################### + + +!############################################################################### + subroutine rsort2D(arr, idx) + !! Sort a 2D array along the first column. + implicit none - scndrow: do i = j, dim - if(abs(arr(j,a123(1))).ne.abs(arr(i,a123(1)))) exit scndrow - loc = minloc( & - abs( arr(i:dim,a123(2)) ) + abs( arr(i:dim,a123(3) ) ), & - dim = 1, & - mask = ( & - abs( arr(j,a123(1)) ) .eq. abs( arr(i:dim,a123(1)) ) & - ) & - ) + i - 1 - buff(:)=arr(i,:) - arr(i,:)=arr(loc,:) - arr(loc,:)=buff(:) - end do scndrow - - a123=cshift(a123,1) + ! Arguments + integer, intent(in) :: idx + !! Index of 1st column to sort by. + real(real32), dimension(:,:), intent(inout) :: arr + !! Array to be sorted. + + ! Local variables + integer :: i + !! Loop indices. + integer :: len, loc + !! Length of the array and location of the minimum element. + real(real32), dimension(size(arr,dim=1)) :: buff + !! Buffer for swapping elements. + + len = size(arr,dim=2) + do i = 1, len + loc = minloc(arr(idx,i:len),dim=1) + if(loc.eq.1) cycle + loc = loc + i - 1 + buff(:) = arr(:,i) + arr(:,i) = arr(:,loc) + arr(:,loc) = buff(:) end do - return - end subroutine sort2D + end subroutine rsort2D !############################################################################### @@ -369,7 +385,7 @@ subroutine iset(arr) !! Loop index. integer, dimension(:), allocatable :: tmp_arr !! Temporary array for storing unique elements. - + call sort1D(arr) allocate(tmp_arr(size(arr))) @@ -384,7 +400,7 @@ subroutine iset(arr) deallocate(arr); allocate(arr(n)) arr(:n) = tmp_arr(:n) !call move_alloc(tmp_arr, arr) - + end subroutine iset !############################################################################### @@ -411,14 +427,14 @@ subroutine rset(arr, tol, count_list) !! Temporary array for storing unique elements. integer, dimension(:), allocatable :: count_list_ !! List of counts for each unique element. - + if(present(tol))then tol_ = tol else tol_ = 1.E-4_real32 end if - + call quicksort(arr, 1, size(arr)) allocate(tmp_arr(size(arr))) allocate(count_list_(size(arr)), source = 1) @@ -436,7 +452,7 @@ subroutine rset(arr, tol, count_list) deallocate(arr); allocate(arr(n)) arr(:n) = tmp_arr(:n) if(present(count_list)) count_list = count_list_(:n) - + end subroutine rset !############################################################################### @@ -476,11 +492,11 @@ subroutine cset(arr,lcase,lkeep_size) lcase_ = .false. end if call sort_str(arr,lcase_) - + allocate(character(len=len(arr(1))) :: tmp_arr(size(arr))) tmp_arr(1) = arr(1) n=1 - + do i = 2, size(arr) if(lcase_) arr(i) = to_lower(arr(i)) if(trim(arr(i)).eq.trim(tmp_arr(n))) cycle @@ -961,7 +977,7 @@ subroutine touch(file) ! Local variables logical :: exists !! Boolean whether the directory exists. - + inquire(file=file, exist=exists) if(.not.exists) call execute_command_line("mkdir -p "//file) end subroutine touch diff --git a/src/fortran/lib/mod_misc_linalg.f90 b/src/fortran/lib/mod_misc_linalg.f90 index b78249d9..00f27136 100644 --- a/src/fortran/lib/mod_misc_linalg.f90 +++ b/src/fortran/lib/mod_misc_linalg.f90 @@ -38,7 +38,7 @@ pure function modu(vector) real(real32) :: modu !! Output magnitude. - modu = abs( sqrt( sum(vector(:)**2) ) ) + modu = sqrt( sum( vector ** 2 ) ) end function modu !############################################################################### @@ -73,7 +73,7 @@ pure function get_distance(point1, point2) result(distance) real(real32) :: distance !! Output distance. - distance = modu( point1 - point2 ) + distance = norm2( point1 - point2 ) return end function get_distance @@ -92,7 +92,7 @@ pure function get_angle_from_vectors(vector1, vector2) result(angle) !! Output angle. angle = dot_product(vector1,vector2) / & - ( modu(vector1) * modu(vector2) ) + ( norm2(vector1) * norm2(vector2) ) if(angle .ge. 1._real32)then angle = 0._real32 elseif(angle .le. -1._real32)then @@ -118,7 +118,7 @@ pure function get_angle_from_points(point1, point2, point3) result(angle) !! Output angle. angle = dot_product( point1 - point2, point3 - point2 ) / & - ( modu( point1 - point2 ) * modu( point3 - point2 ) ) + ( norm2( point1 - point2 ) * norm2( point3 - point2 ) ) if(angle .ge. 1._real32)then angle = 0._real32 elseif(angle .le. -1._real32)then @@ -164,9 +164,9 @@ pure function get_dihedral_angle_from_points( & implicit none real(real32), dimension(3), intent(in) :: point1, point2, point3, point4 real(real32) :: angle - + angle = get_angle(cross(point2 - point1, point3 - point2), point4 - point2) - + end function get_dihedral_angle_from_points !############################################################################### @@ -204,7 +204,7 @@ pure function get_improper_dihedral_angle_from_points( & !! Return the improper dihedral angle between two planes. !! !! The dihedral angle is the angle between the plane defined by four points. - !! i.e. ( point2 - point1 ) x ( point3 - point1 ) . + !! i.e. ( point2 - point1 ) x ( point3 - point1 ) . !! ( point4 - point2 ) x ( point3 - point1 ) !! alt. angle between plane point1point2point3 and point1point3point4 implicit none diff --git a/src/fortran/lib/mod_misc_maths.f90 b/src/fortran/lib/mod_misc_maths.f90 index 594ea2fe..b410e367 100644 --- a/src/fortran/lib/mod_misc_maths.f90 +++ b/src/fortran/lib/mod_misc_maths.f90 @@ -39,14 +39,18 @@ end function lnsum !############################################################################### - integer function triangular_number(n) + pure function triangular_number(n) result(output) !! Return the nth triangular number. implicit none ! Arguments - integer :: n + integer, intent(in) :: n !! The index of the triangular number to return. - triangular_number = n * ( n + 1 ) / 2 + + real(real32) :: output + !! The nth triangular number. + + output = n * ( n + 1 ) / 2 end function triangular_number !############################################################################### diff --git a/src/fortran/lib/mod_place_methods.f90 b/src/fortran/lib/mod_place_methods.f90 index 97ea503b..7bc1b027 100644 --- a/src/fortran/lib/mod_place_methods.f90 +++ b/src/fortran/lib/mod_place_methods.f90 @@ -10,7 +10,7 @@ module raffle__place_methods !! as the starting point !! - min: place the atom at the gridpoint with the highest viability use raffle__constants, only: real32, pi - use raffle__misc_linalg, only: modu, inverse_3x3 + use raffle__misc_linalg, only: inverse_3x3 use raffle__geom_extd, only: extended_basis_type use raffle__dist_calcs, only: & get_min_dist, & @@ -32,7 +32,7 @@ module raffle__place_methods !############################################################################### function place_method_void( & - points, basis, atom_ignore_list, viable & + points, basis, viable & ) result(point) !! VOID placement method. !! @@ -45,8 +45,6 @@ function place_method_void( & !! List of gridpoints to consider. type(extended_basis_type), intent(inout) :: basis !! Structure to add atom to. - integer, dimension(:,:), intent(in) :: atom_ignore_list - !! List of atoms to ignore (i.e. indices of atoms not yet placed). logical, intent(out) :: viable !! Boolean to indicate if point is viable. real(real32), dimension(3) :: point @@ -79,7 +77,7 @@ end function place_method_void !############################################################################### function place_method_rand( distribs_container, & bounds, & - basis, atom_ignore_list, radius_list, max_attempts, viable & + basis, species, radius_list, max_attempts, viable & ) result(point) !! Random placement method. !! @@ -93,8 +91,8 @@ function place_method_rand( distribs_container, & !! Bounds of the unit cell. type(extended_basis_type), intent(inout) :: basis !! Structure to add atom to. - integer, dimension(:,:), intent(in) :: atom_ignore_list - !! List of atoms to ignore (i.e. indices of atoms not yet placed). + integer, intent(in) :: species + !! Species index to add atom to. real(real32), dimension(:), intent(in) :: radius_list !! List of radii for each pair of elements. integer, intent(in) :: max_attempts @@ -140,10 +138,12 @@ function place_method_rand( distribs_container, & if( & get_min_dist_between_point_and_species( & basis, point, & - species = js, & - ignore_list = atom_ignore_list & - ) .lt. radius_list(pair_index(atom_ignore_list(1,1),js)) * & - distribs_container%radius_distance_tol(1) & + species = js & + ) .lt. max( & + distribs_container%cutoff_min(1), & + radius_list(pair_index(species,js)) * & + distribs_container%radius_distance_tol(1) & + ) & )then cycle atom_loop end if @@ -159,7 +159,7 @@ end function place_method_rand !############################################################################### function place_method_walk( distribs_container, & bounds, & - basis, atom_ignore_list, & + basis, species, & radius_list, max_attempts, & step_size_coarse, step_size_fine, & viable & @@ -182,14 +182,14 @@ function place_method_walk( distribs_container, & !! Bounds of the unit cell. type(extended_basis_type), intent(inout) :: basis !! Structure to add atom to. + integer, intent(in) :: species + !! Species index to add atom to. integer, intent(in) :: max_attempts !! Limit on number of attempts. real(real32), intent(in) :: step_size_coarse, step_size_fine !! Step sizes for random walk. logical, intent(out) :: viable !! Boolean to indicate if point is viable. - integer, dimension(:,:), intent(in) :: atom_ignore_list - !! List of atoms to ignore (i.e. indices of atoms not yet placed). real(real32), dimension(:), intent(in) :: radius_list !! List of radii for each pair of elements. real(real32), dimension(3) :: point @@ -218,7 +218,7 @@ function place_method_walk( distribs_container, & ! test a random point in the unit cell !--------------------------------------------------------------------------- do i = 1, 3 - abc(i) = modu(basis%lat(i,:)) + abc(i) = norm2(basis%lat(i,:)) end do i = 0 random_loop : do @@ -228,8 +228,7 @@ function place_method_walk( distribs_container, & site_vector = bounds(1,:) + ( bounds(2,:) - bounds(1,:) ) * site_vector site_value = evaluate_point( distribs_container, & - site_vector, atom_ignore_list(1,1), basis, & - atom_ignore_list, radius_list & + site_vector, species, basis, radius_list & ) call random_number(rtmp1) if(rtmp1.lt.site_value) exit random_loop @@ -269,8 +268,7 @@ function place_method_walk( distribs_container, & ! evaluate the test point !------------------------------------------------------------------------ test_value = evaluate_point( distribs_container, & - test_vector, atom_ignore_list(1,1), basis, & - atom_ignore_list, radius_list & + test_vector, species, basis, radius_list & ) if(test_value.lt.1.E-6) cycle walk_loop !------------------------------------------------------------------------ @@ -315,7 +313,7 @@ end function place_method_walk function place_method_growth( distribs_container, & prior_point, prior_species, & bounds, & - basis, atom_ignore_list, & + basis, species, & radius_list, max_attempts, & step_size_coarse, step_size_fine, & viable & @@ -342,14 +340,14 @@ function place_method_growth( distribs_container, & !! Bounds of the unit cell. type(extended_basis_type), intent(inout) :: basis !! Structure to add atom to. + integer, intent(in) :: species + !! Species index to add atom to. integer, intent(in) :: max_attempts !! Limit on number of attempts. real(real32), intent(in) :: step_size_coarse, step_size_fine !! Step sizes for random walk. logical, intent(out) :: viable !! Boolean to indicate if point is viable. - integer, dimension(:,:), intent(in) :: atom_ignore_list - !! List of atoms to ignore (i.e. indices of atoms not yet placed). real(real32), dimension(:), intent(in) :: radius_list !! List of radii for each pair of elements. real(real32), dimension(3) :: point @@ -379,7 +377,7 @@ function place_method_growth( distribs_container, & ! get the lattice constants and the inverse lattice !--------------------------------------------------------------------------- do i = 1, 3 - abc(i) = modu(basis%lat(i,:)) + abc(i) = norm2(basis%lat(i,:)) end do inverse_lattice = inverse_3x3(basis%lat) @@ -389,9 +387,13 @@ function place_method_growth( distribs_container, & !--------------------------------------------------------------------------- idx = distribs_container%get_pair_index( & basis%spec(prior_species)%name, & - basis%spec(atom_ignore_list(1,1))%name & + basis%spec(species)%name & ) - min_radius = radius_list(idx) * distribs_container%radius_distance_tol(1) + min_radius = & + max( & + distribs_container%cutoff_min(1), & + radius_list(idx) * distribs_container%radius_distance_tol(1) & + ) !--------------------------------------------------------------------------- @@ -421,8 +423,7 @@ function place_method_growth( distribs_container, & end do ! now evaluate the point and check if it passes the initial criteria site_value = evaluate_point( distribs_container, & - site_vector, atom_ignore_list(1,1), basis, & - atom_ignore_list, radius_list & + site_vector, species, basis, radius_list & ) call random_number(rtmp1) if(rtmp1.lt.site_value) exit shell_loop @@ -462,8 +463,7 @@ function place_method_growth( distribs_container, & ! evaluate the test point !------------------------------------------------------------------------ test_value = evaluate_point( distribs_container, & - test_vector, atom_ignore_list(1,1), basis, & - atom_ignore_list, radius_list & + test_vector, species, basis, radius_list & ) if(test_value.lt.1.E-6) cycle walk_loop !------------------------------------------------------------------------ diff --git a/src/fortran/lib/mod_viability.f90 b/src/fortran/lib/mod_viability.f90 index baf5c11c..f67019f0 100644 --- a/src/fortran/lib/mod_viability.f90 +++ b/src/fortran/lib/mod_viability.f90 @@ -7,7 +7,7 @@ module raffle__viability use omp_lib #endif use raffle__constants, only: real32 - use raffle__misc_linalg, only: modu, inverse_3x3 + use raffle__misc_linalg, only: inverse_3x3 use raffle__geom_extd, only: extended_basis_type use raffle__dist_calcs, only: & get_min_dist_between_point_and_atom, get_min_dist @@ -27,7 +27,7 @@ module raffle__viability function get_gridpoints_and_viability(distribs_container, grid, bounds, & basis, & species_index_list, & - radius_list, atom_ignore_list, grid_offset) result(points) + radius_list, grid_offset) result(points) !! Return a list of viable gridpoints and their viability for each species. !! !! This function returns the viability of all viable gridpoints. @@ -46,8 +46,6 @@ function get_gridpoints_and_viability(distribs_container, grid, bounds, & !! List of radii for each pair of elements. integer, dimension(:), intent(in) :: species_index_list !! List of species indices to add atoms to. - integer, dimension(:,:), intent(in) :: atom_ignore_list - !! List of atoms to ignore (i.e. indices of atoms not yet placed). real(real32), dimension(3), intent(in) :: grid_offset !! Offset for gridpoints. real(real32), dimension(:,:), allocatable :: points @@ -81,7 +79,7 @@ function get_gridpoints_and_viability(distribs_container, grid, bounds, & !--------------------------------------------------------------------------- min_radius = minval(radius_list) * distribs_container%radius_distance_tol(1) grid_scale = ( bounds(2,:) - bounds(1,:) ) / real(grid, real32) - grid_wo_bounds = nint( real(grid) / ( bounds(2,:) - bounds(1,:) ) ) + grid_wo_bounds = nint( real(grid, real32) / ( bounds(2,:) - bounds(1,:) ) ) !--------------------------------------------------------------------------- @@ -126,13 +124,11 @@ function get_gridpoints_and_viability(distribs_container, grid, bounds, & !$omp parallel do default(shared) private(i,is,ia,l,atom_idx,idx) do is = 1, basis%nspec atom_loop: do ia = 1, basis%spec(is)%num - do l = 1, size(atom_ignore_list,dim=2), 1 - if(all(atom_ignore_list(:,l).eq.[is,ia])) cycle atom_loop - end do + if(.not. basis%spec(is)%atom_mask(ia)) cycle atom_loop ! get the atom position in terms of the grid indices atom_idx = & - nint( ( basis%spec(is)%atom(ia,1:3) - offset )/ grid_scale ) + nint( ( basis%spec(is)%atom(ia,1:3) - offset ) / grid_scale ) ! if any one of the indicies is always outside of the grid, skip idx_lw = atom_idx - extent @@ -184,14 +180,10 @@ function get_gridpoints_and_viability(distribs_container, grid, bounds, & do i = 1, num_points do concurrent ( is = 1 : size(species_index_list,1) ) points(4,i) = & - modu( get_min_dist(& - basis, [ points(1:3,i) ], .false., & - ignore_list = atom_ignore_list & - ) ) + norm2( get_min_dist(basis, [ points(1:3,i) ], .false. ) ) points(4+is,i) = & evaluate_point( distribs_container, & - points(1:3,i), species_index_list(is), basis, & - atom_ignore_list, radius_list & + points(1:3,i), species_index_list(is), basis, radius_list & ) end do end do @@ -205,7 +197,7 @@ end function get_gridpoints_and_viability subroutine update_gridpoints_and_viability( & points, distribs_container, basis, & species_index_list, & - atom, radius_list, atom_ignore_list & + atom, radius_list & ) !! Update the list of viable gridpoints and their viability for each !! species. @@ -226,14 +218,14 @@ subroutine update_gridpoints_and_viability( & !! List of radii for each pair of elements. integer, dimension(:), intent(in) :: species_index_list !! List of species indices to add atoms to. - integer, dimension(:,:), intent(in) :: atom_ignore_list - !! List of atoms to ignore (i.e. indices of atoms not yet placed). ! Local variables integer :: i, is !! Loop indices. integer :: num_points !! Number of gridpoints. + integer :: num_species + !! Number of species. real(real32) :: min_radius !! Minimum radius. real(real32) :: distance @@ -244,6 +236,8 @@ subroutine update_gridpoints_and_viability( & !! Temporary list of gridpoints. real(real32), dimension(3) :: diff !! Difference between atom and gridpoint (direct coorindates). + real(real32), dimension(3) :: atom_pos + !! Position of atom in direct coordinates. real(real32), dimension(:,:), allocatable :: points_tmp !! Temporary list of gridpoints. @@ -254,29 +248,33 @@ subroutine update_gridpoints_and_viability( & if(.not.allocated(points)) return num_points = size(points,dim=2) viable = .true. - min_radius = minval(radius_list) * distribs_container%radius_distance_tol(1) - associate( atom_pos => [ basis%spec(atom(1))%atom(atom(2),1:3) ] ) + min_radius = max( & + distribs_container%cutoff_min(1), & + minval(radius_list) * distribs_container%radius_distance_tol(1) & + ) + atom_pos = basis%spec(atom(1))%atom(atom(2),1:3) + num_species = size(species_index_list,1) !$omp parallel do default(shared) private(i,is,diff,distance) - do i = 1, num_points - diff = atom_pos - points(1:3,i) - diff = diff - ceiling(diff - 0.5_real32) - distance = modu( matmul( diff, basis%lat ) ) - if( distance .lt. min_radius )then - viable(i) = .false. - cycle - elseif( distance .le. distribs_container%cutoff_max(1) )then - do concurrent( is = 1 : size(species_index_list,1) ) + do i = 1, num_points + diff = atom_pos - points(1:3,i) + diff = diff - anint(diff) + distance = norm2( matmul( diff, basis%lat ) ) + if( distance .lt. min_radius )then + viable(i) = .false. + else + if( distance .le. distribs_container%cutoff_max(1) )then + do concurrent( is = 1 : num_species ) points(4+is,i) = & evaluate_point( distribs_container, & points(1:3,i), species_index_list(is), basis, & - atom_ignore_list, radius_list & + radius_list & ) end do end if points(4,i) = min( points(4,i), distance ) - end do + end if + end do !$omp end parallel do - end associate num_points = count(viable) if(num_points.lt.1)then diff --git a/src/fortran/raffle.f90 b/src/fortran/raffle.f90 index d0c6f8a6..42a72711 100644 --- a/src/fortran/raffle.f90 +++ b/src/fortran/raffle.f90 @@ -3,6 +3,8 @@ module raffle use raffle__io_utils, only: raffle__version__ use raffle__generator, only: raffle_generator_type use raffle__distribs_container, only: distribs_container_type + use raffle__cache, only: & + store_probability_density, retrieve_probability_density implicit none @@ -12,4 +14,4 @@ module raffle public :: raffle_generator_type -end module raffle \ No newline at end of file +end module raffle diff --git a/src/raffle/raffle.py b/src/raffle/raffle.py index 0266f437..d4b72bb5 100644 --- a/src/raffle/raffle.py +++ b/src/raffle/raffle.py @@ -4,6 +4,8 @@ import logging import numpy import warnings +from ase import Atoms +import re class Geom_Rw(f90wrap.runtime.FortranModule): @@ -29,9 +31,10 @@ def __init__(self, handle=None): """ Create a ``species_type`` object. - Returns: - species (species_type): - Object to be constructed + Returns + ------- + Geom_Rw.species_type + Object to be constructed """ f90wrap.runtime.FortranDerivedType.__init__(self) result = _raffle.f90wrap_geom_rw__species_type_initialise() @@ -39,38 +42,132 @@ def __init__(self, handle=None): def __del__(self): """ - Destructor for class species_type - - - Defined at ../src/lib/mod_geom_rw.f90 lines \ - 26-32 - - Parameters - ---------- - this : species_type - Object to be destructed - + Destructor for ``species_type`` object. Automatically generated destructor for species_type """ if self._alloc: _raffle.f90wrap_geom_rw__species_type_finalise(this=self._handle) + @property + def atom_idx(self): + """ + Element atom_idx ftype=integer pytype=int + """ + try: + array_ndim, array_type, array_shape, array_handle = \ + _raffle.f90wrap_species_type__array__atom_idx(self._handle) + + if array_handle == 0: # Not allocated in Fortran + # Return sequential indices if array isn't allocated + return numpy.array([j+1 for j in range(self.num)], dtype=numpy.int32) + + shape = tuple(array_shape[:array_ndim]) + + # Use composite key (handle + type identifier) to prevent collisions + cache_key = (array_handle, 'atom_idx') + + # Validate expected dimensions + if array_ndim != 1: + print(f"Warning: atom_idx has incorrect dimension from Fortran: {array_ndim}, expected 1") + return numpy.array([j+1 for j in range(self.num)], dtype=numpy.int32) + + + if cache_key in self._arrays: + atom_idx = self._arrays[cache_key] + else: + atom_idx = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, + self._handle, + _raffle.f90wrap_species_type__array__atom_idx) + # Store a copy to avoid potential corruption from view operations + self._arrays[cache_key] = atom_idx.copy() + + # Convert to proper integer type but check for corruption first + try: + atom_idx = atom_idx.view(numpy.int32).reshape(shape, order='A') + + # Validate the integrity of the array + if atom_idx.ndim != 1: + print(f"Warning: atom_idx has incorrect shape after reshaping: {atom_idx.shape}") + return numpy.array([j+1 for j in range(self.num)], dtype=numpy.int32) + + # Validate array length against num + if len(atom_idx) != self.num: + print(f"Warning: atom_idx length {len(atom_idx)} doesn't match num {self.num}") + return numpy.array([j+1 for j in range(self.num)], dtype=numpy.int32) + + # Check for unreasonable values + if numpy.any(atom_idx <= 0): + print(f"Warning: atom_idx contains invalid values (min: {numpy.min(atom_idx)})") + return numpy.array([j+1 for j in range(self.num)], dtype=numpy.int32) + + return atom_idx + except Exception as e: + print(f"Warning: Failed to process atom_idx array: {e}") + return numpy.array([j+1 for j in range(self.num)], dtype=numpy.int32) + except Exception as e: + print(f"Error accessing atom_idx: {e}") + return numpy.array([j+1 for j in range(self.num)], dtype=numpy.int32) + + @atom_idx.setter + def atom_idx(self, atom_idx): + self.atom_idx[...] = atom_idx + @property def atom(self): """ Derived type containing the atomic information of a crystal. """ - array_ndim, array_type, array_shape, array_handle = \ - _raffle.f90wrap_species_type__array__atom(self._handle) - if array_handle in self._arrays: - atom = self._arrays[array_handle] - else: - atom = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, - self._handle, - _raffle.f90wrap_species_type__array__atom) - self._arrays[array_handle] = atom - return atom + try: + array_ndim, array_type, array_shape, array_handle = \ + _raffle.f90wrap_species_type__array__atom(self._handle) + + if array_handle == 0: # Not allocated in Fortran + raise ValueError("Atom array is not allocated in Fortran") + + # Validate expected dimensions + if array_ndim != 2: + raise ValueError(f"Atom array has incorrect dimension from Fortran: {array_ndim}, expected 2") + + shape = tuple(array_shape[:array_ndim]) + + # Use composite key (handle + type identifier) to prevent collisions + cache_key = (array_handle, 'atom') + + if cache_key in self._arrays: + atom = self._arrays[cache_key] + else: + atom = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, + self._handle, + _raffle.f90wrap_species_type__array__atom) + # Store a copy to avoid potential corruption from view operations + self._arrays[cache_key] = atom.copy() + + # Convert to proper float type but check for corruption first + try: + atom = atom.view(numpy.float32).reshape(shape, order='A') + + # Validate the array - should be 2D float array with at least 3 columns + if atom.ndim != 2: + raise ValueError(f"Atom positions data has incorrect dimension: {atom.ndim}, expected 2") + if atom.shape[1] < 3: + raise ValueError(f"Atom positions data has insufficient columns: {atom.shape[1]}, expected at least 3") + if not numpy.issubdtype(atom.dtype, numpy.floating): + raise ValueError(f"Atom positions data has incorrect data type: {atom.dtype}, expected floating-point") + + # Validate array row count against num + if atom.shape[0] != self.num: + raise ValueError(f"Atom positions count {atom.shape[0]} doesn't match num {self.num}") + + # Check for NaN or infinity + if numpy.any(~numpy.isfinite(atom)): + raise ValueError("Atom positions contain NaN or infinity values") + + return atom + except Exception as e: + raise ValueError(f"Failed to process atom positions array: {e}") + except Exception as e: + raise ValueError(f"Error accessing atom positions: {e}") @atom.setter def atom(self, atom): @@ -133,12 +230,16 @@ def num(self, num): def __str__(self): ret = ['{\n'] - ret.append(' atom : ') + ret.append(' atom_idx : ') + ret.append(repr(self.atom_idx)) + ret.append('\n atom : ') ret.append(repr(self.atom)) ret.append(',\n mass : ') ret.append(repr(self.mass)) ret.append(',\n charge : ') ret.append(repr(self.charge)) + ret.append(',\n radius : ') + ret.append(repr(self.radius)) ret.append(',\n name : ') ret.append(repr(self.name)) ret.append(',\n num : ') @@ -159,9 +260,10 @@ def __init__(self, atoms=None, handle=None): including lattice and basis information. This is confusingly named as a crystal = lattice + basis. - Returns: - basis (basis): - Object to be constructed + Returns + ------- + Geom_Rw.basis + Object to be constructed """ f90wrap.runtime.FortranDerivedType.__init__(self) result = _raffle.f90wrap_geom_rw__basis_type_initialise() @@ -172,17 +274,7 @@ def __init__(self, atoms=None, handle=None): def __del__(self): """ - Destructor for class basis - - - Defined at ../src/lib/mod_geom_rw.f90 lines \ - 34-42 - - Parameters - ---------- - this : basis - Object to be destructed - + Destructor for ``basis`` object. Automatically generated destructor for basis """ @@ -190,23 +282,26 @@ def __del__(self): _raffle.f90wrap_geom_rw__basis_type_finalise(this=self._handle) def allocate_species(self, num_species=None, species_symbols=None, species_count=None, \ - positions=None): + positions=None, atom_idx_list=None): """ Allocate memory for the species list. - Parameters: - num_species (int): - Number of species - species_symbols (list of str): - List of species symbols - species_count (list of int): - List of species counts - atoms (list of float): - List of atomic positions + Parameters + ---------- + num_species : int + Number of species + species_symbols : list[str] + List of species symbols + species_count : list[int] + List of species counts + atoms : list[float] + List of atomic positions + atom_idx_list : list[int] + List of atomic indices """ _raffle.f90wrap_geom_rw__allocate_species__binding__basis_type(this=self._handle, \ num_species=num_species, species_symbols=species_symbols, species_count=species_count, \ - atoms=positions) + atoms=positions, atom_idx_list=atom_idx_list) def _init_array_spec(self): """ @@ -225,29 +320,183 @@ def _init_array_spec(self): """, Geom_Rw.species_type) return self.spec - def toase(self, calculator=None): + def copy(self): + """ + Create a copy of the basis object. + + Returns + ------- + Geom_Rw.basis + Copy of the basis object + """ + + # Create a new basis object + new_basis = Geom_Rw.basis() + + # Copy the attributes + new_basis.nspec = self.nspec + new_basis.natom = self.natom + new_basis.energy = self.energy + new_basis.lat = numpy.copy(self.lat) + new_basis.lcart = self.lcart + new_basis.pbc = numpy.copy(self.pbc) + new_basis.sysname = self.sysname + + # Copy the species list + new_basis.allocate_species( + num_species = self.nspec, + species_symbols = [self.spec[i].name for i in range(self.nspec)], + species_count = [self.spec[i].num for i in range(self.nspec)], + positions = [self.spec[i].atom[j][:3] for i in range(self.nspec) for j in range(self.spec[i].num)] + ) + for i in range(self.nspec): + new_basis.spec[i].mass = self.spec[i].mass + new_basis.spec[i].charge = self.spec[i].charge + new_basis.spec[i].radius = self.spec[i].radius + + return new_basis + + def toase(self, calculator=None, return_none_on_failure : bool = True): """ Convert the basis object to an ASE Atoms object. - Parameters: - calculator (ASE Calculator): - ASE calculator object to be assigned to the Atoms object. + Parameters + ---------- + calculator : ase.calculators.calculator.BaseCalculator + ASE calculator object to be assigned to the Atoms object. + return_none_on_failure: bool + Boolean whether to return None on failure. + If True, return None instead of raising an exception. + If False, raise an exception on failure. """ - from ase import Atoms # Set the species list positions = [] - species_string = "" + symbols = [] + idx_list = [] for i in range(self.nspec): + name = str(self.spec[i].name.decode()).strip() + # Skip if no atoms in this species + if not hasattr(self.spec[i], 'atom') or self.spec[i].num == 0: + continue + # Check if .num is same length as .atom dimension 0 + if self.spec[i].num != self.spec[i].atom.shape[0]: + if return_none_on_failure: + print(f"Warning: Number of atoms in species {name} ({self.spec[i].num}) does not match the row count in atom array ({self.spec[i].atom.shape[0]}), returning None") + return None + else: + raise ValueError(f"Number of atoms in species {name} ({self.spec[i].num}) does not match the row count in atom array ({self.spec[i].atom.shape[0]})") + + # Process atom positions - require valid data, no fallbacks + try: + atoms = numpy.asarray(self.spec[i].atom, dtype=numpy.float32) + + # Validate shape and type + if atoms.ndim != 2: + if return_none_on_failure: + print(f"Warning: Atom positions data for species {name} has insufficient columns: {atoms.shape[1]}, expected at least 3") + return None + else: + raise ValueError(f"Atom positions data for species {name} has incorrect dimension: {atoms.ndim}, expected 2") + if atoms.shape[1] < 3: + if return_none_on_failure: + print(f"Warning: Atom positions data for species {name} has insufficient columns: {atoms.shape[1]}, expected at least 3") + return None + else: + raise ValueError(f"Atom positions data for species {name} has insufficient columns: {atoms.shape[1]}, expected at least 3") + if not numpy.issubdtype(atoms.dtype, numpy.floating): + if return_none_on_failure: + print(f"Warning: Atom positions data for species {name} has insufficient columns: {atoms.shape[1]}, expected at least 3") + return None + else: + raise ValueError(f"Atom positions data for species {name} has incorrect type: {atoms.dtype}, expected float") + + # Check for NaN or infinity values + if numpy.any(~numpy.isfinite(atoms)): + if return_none_on_failure: + print(f"Warning: Atom positions for species {name} contain NaN or infinity values, returning None") + return None + else: + raise ValueError(f"Atom positions for species {name} contain NaN or infinity values") + except Exception as e: + if return_none_on_failure: + print(f"Warning: Failed to process atom positions for species {name}, returning None: {e}") + return None + else: + raise ValueError(f"Failed to process atom positions for species {name}: {e}") + + # Process atom indices - allow fallbacks to sequential indices if needed + try: + atom_indices = numpy.asarray(self.spec[i].atom_idx, dtype=numpy.int32) + if atom_indices.ndim != 1: + print(f"Warning: atom_indices for species {name} has wrong dimensions - using sequential indices") + atom_indices = numpy.array([j+1 for j in range(self.spec[i].num)], dtype=numpy.int32) + elif len(atom_indices) != self.spec[i].num: + print(f"Warning: atom_indices length mismatch for species {name} - using sequential indices") + atom_indices = numpy.array([j+1 for j in range(self.spec[i].num)], dtype=numpy.int32) + + # Check for invalid values + if numpy.any(atom_indices <= 0): + print(f"Warning: atom_indices for species {name} contains non-positive values - using sequential indices") + atom_indices = numpy.array([j+1 for j in range(self.spec[i].num)], dtype=numpy.int32) + except Exception as e: + print(f"Warning: Failed to process atom indices for species {name}, using sequential indices: {e}") + atom_indices = numpy.array([j+1 for j in range(self.spec[i].num)], dtype=numpy.int32) + + # Process each atom for j in range(self.spec[i].num): - species_string += str(self.spec[i].name.decode()).strip() - positions.append(self.spec[i].atom[j]) - - # Set the atoms - if(self.lcart): - atoms = Atoms(species_string, positions=positions, cell=self.lat, pbc=self.pbc) - else: - atoms = Atoms(species_string, scaled_positions=positions, cell=self.lat, pbc=self.pbc) + pos = atoms[j] + if len(pos) < 3: + if return_none_on_failure: + print(f"Warning: Position vector for atom {j} in species {name} has insufficient dimensions: {len(pos)}, expected at least 3") + return None + else: + raise ValueError(f"Position vector for atom {j} in species {name} has insufficient dimensions: {len(pos)}, expected at least 3") + + # Get index, with bounds checking + if j < len(atom_indices): + idx = int(atom_indices[j]) - 1 # Convert to zero-based index + else: + idx = j # Fallback to sequential + + # Add this atom to our lists + positions.append(pos[:3]) + symbols.append(name) + idx_list.append(idx) + + # Convert to numpy arrays + positions = numpy.array(positions, dtype=float) + symbols = numpy.array(symbols, dtype=str) + idx_list = numpy.array(idx_list, dtype=int) + + # Only attempt to reorder if there are elements + if len(idx_list) > 0: + # Try to reorder atoms based on indices, but with safeguards + try: + # Check if the length of unique indices matches the number of atoms + unique_indices = numpy.unique(idx_list) + if len(unique_indices) == self.natom: + # Reorder if indices are valid + sort_indices = numpy.argsort(idx_list) + positions = positions[sort_indices] + symbols = symbols[sort_indices] + except Exception as e: + # If reordering fails, continue with the original order + pass + + cell = numpy.reshape(self.lat, (3,3), order='A') + + pbc = numpy.reshape(self.pbc, (3,), order='A') + + # Create ASE Atoms object + kwargs = { + 'symbols': symbols, + 'cell': cell, + 'pbc': pbc + } + kwargs['positions' if self.lcart else 'scaled_positions'] = positions + + atoms = Atoms(**kwargs) if calculator is not None: atoms.calc = calculator @@ -257,11 +506,12 @@ def fromase(self, atoms, verbose=False): """ Convert the ASE Atoms object to a basis object. - Parameters: - atoms (ASE Atoms): - ASE Atoms object to be converted. - verbose (bool): - Boolean whether to print warnings. + Parameters + ---------- + atoms : ase.Atoms + ASE Atoms object to be converted. + verbose : bool + Boolean whether to print warnings. """ from ase.calculators.singlepoint import SinglePointCalculator @@ -292,16 +542,23 @@ def fromase(self, atoms, verbose=False): # Set the species list species_count = [] atom_positions = [] + atom_idx_list = [] positions = atoms.get_scaled_positions() for species in species_symbols_unique: species_count.append(sum([1 for symbol in species_symbols if symbol == species])) for j, symbol in enumerate(species_symbols): if symbol == species: atom_positions.append(positions[j]) + atom_idx_list.append(j + 1) # Allocate memory for the atom list self.lcart = False - self.allocate_species(species_symbols=species_symbols_unique, species_count=species_count, positions=atom_positions) + self.allocate_species( + species_symbols = species_symbols_unique, + species_count = species_count, + positions = atom_positions, + atom_idx_list = atom_idx_list + ) @property def nspec(self): @@ -343,13 +600,22 @@ def lat(self): """ array_ndim, array_type, array_shape, array_handle = \ _raffle.f90wrap_basis_type__array__lat(self._handle) - if array_handle in self._arrays: - lat = self._arrays[array_handle] + + shape = tuple(array_shape[:array_ndim]) + + # Use composite key (handle + type identifier) to prevent collisions + cache_key = (array_handle, 'lat') + if cache_key in self._arrays: + lat = self._arrays[cache_key] else: lat = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, self._handle, _raffle.f90wrap_basis_type__array__lat) - self._arrays[array_handle] = lat + + lat = lat.view(numpy.float32).reshape(shape, order='A') + + # Store a copy to avoid potential corruption from view operations + self._arrays[cache_key] = lat return lat @lat.setter @@ -374,13 +640,16 @@ def pbc(self): """ array_ndim, array_type, array_shape, array_handle = \ _raffle.f90wrap_basis_type__array__pbc(self._handle) - if array_handle in self._arrays: - pbc = self._arrays[array_handle] + # Use composite key (handle + type identifier) to prevent collisions + cache_key = (array_handle, 'pbc') + if cache_key in self._arrays: + pbc = self._arrays[cache_key] else: pbc = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, self._handle, _raffle.f90wrap_basis_type__array__pbc) - self._arrays[array_handle] = pbc + # Store a copy to avoid potential corruption from view operations + self._arrays[cache_key] = pbc return pbc @pbc.setter @@ -427,10 +696,10 @@ def __init__(self, atoms=None, handle=None): """ Create a ``basis_array`` object. - - Returns: - basis_array (basis_array): - Object to be constructed + Returns + ------- + Geom_Rw.basis_array + Object to be constructed """ f90wrap.runtime.FortranDerivedType.__init__(self) @@ -440,7 +709,6 @@ def __init__(self, atoms=None, handle=None): # check if atoms is an ASE Atoms object or a list of ASE Atoms objects if atoms: - from ase import Atoms if isinstance(atoms, Atoms): self.allocate(1) self.items[0].fromase(atoms) @@ -453,16 +721,6 @@ def __del__(self): """ Destructor for class basis_array - - Defined at ../src/lib/mod_generator.f90 lines \ - 19-21 - - Parameters - ---------- - this : basis_array - Object to be destructed - - Automatically generated destructor for basis_array """ if self._alloc: @@ -500,9 +758,10 @@ def allocate(self, size): """ Allocate the items array with the given size. - Parameters: - size (int): - Size of the items array + Parameters + ---------- + size : int + Size of the items array """ _raffle.f90wrap_basis_type_xnum_array__array_alloc__items(self._handle, num=size) @@ -535,13 +794,63 @@ class Raffle__Distribs_Container(f90wrap.runtime.FortranModule): """ @f90wrap.runtime.register_class("raffle.distribs_container_type") class distribs_container_type(f90wrap.runtime.FortranDerivedType): - def __init__(self, handle=None): + def __init__( + self, handle = None, + kBT : float = 0.2, + history_len = 10, + weight_by_hull : bool = False, + width : list[float] = None, + sigma : list[float] = None, + cutoff_min : list[float] = None, + cutoff_max : list[float] = None, + radius_distance_tol : list[float] = None, + element_energies : dict[str, float] = None, + ): """ Create a ``Distribs_Container_Type`` object. - Returns: - distribution_container (Distribs_Container_Type): - Object to be constructed + Parameters + ---------- + history_len : int + Length of the history for checking convergence of descriptor. + kBT : float + Energy scale for the distribution functions. + weight_by_hull : bool + Whether to weight the distribution functions by the convex hull distance. + width : list[float] + List of distribution function widths. + The first element is the 2-body distribution function width, + the second element is the 3-body distribution function width, + and the third element is the 4-body distribution function width. + sigma : list[float] + List of sigma values. + The first element is the 2-body distribution function sigma, + the second element is the 3-body distribution function sigma, + and the third element is the 4-body distribution function sigma. + cutoff_min : list[float] + List of minimum cutoff values. + The first element is the 2-body distribution function minimum cutoff, + the second element is the 3-body distribution function minimum cutoff, + and the third element is the 4-body distribution function minimum cutoff. + cutoff_max : list[float] + List of maximum cutoff values. + The first element is the 2-body distribution function maximum cutoff, + the second element is the 3-body distribution function maximum cutoff, + and the third element is the 4-body distribution function maximum cutoff. + radius_distance_tol : list[float] + List of radius distance tolerance values. + The first two values are the lower and upper fractional bounds for the + 3-body distribution function radius distance tolerance. + The third and fourth values are the lower and upper fractional bounds for the + 4-body distribution function radius distance tolerance. + element_energies : dict[str, float] + Dictionary mapping element symbols to their formation energies. + This is used to calculate the formation energies for the distribution functions. + + Returns + ------- + Distribs_Container_Type + Object to be constructed """ f90wrap.runtime.FortranDerivedType.__init__(self) @@ -549,47 +858,70 @@ def __init__(self, handle=None): _raffle.f90wrap_raffle__dc__dc_type_initialise() self._handle = result[0] if isinstance(result, tuple) else result + if history_len is not None: + self.set_history_len(history_len) + if kBT is not None: + self.set_kBT(kBT) + if weight_by_hull is not None: + self.set_weight_method('energy_above_hull' if weight_by_hull else 'formation_energy') + if width is not None: + if not len(width) == 3: + raise ValueError("width must be a list of exactly three floats") + self.set_width(width) + if sigma is not None: + if not len(sigma) == 3: + raise ValueError("sigma must be a list of exactly three floats") + self.set_sigma(sigma) + if cutoff_min is not None: + if not len(cutoff_min) == 3: + raise ValueError("cutoff_min must be a list of exactly three floats") + self.set_cutoff_min(cutoff_min) + if cutoff_max is not None: + if not len(cutoff_max) == 3: + raise ValueError("cutoff_max must be a list of exactly three floats") + self.set_cutoff_max(cutoff_max) + if radius_distance_tol is not None: + if not len(radius_distance_tol) == 4: + raise ValueError("radius_distance_tol must be a list of exactly four floats") + self.set_radius_distance_tol(radius_distance_tol) + if element_energies is not None: + self.set_element_energies(element_energies) + + self.agox_training_counter = 0 + def __del__(self): """ - Destructor for class Distribs_Container_Type - - - Defined at ../fortran/lib/mod_distribs_container.f90 \ - lines 25-162 - - Parameters - ---------- - this : Distribs_Container_Type - Object to be destructed - + Destructor for ``Distribs_Container_Type`` object. Automatically generated destructor for distribs_container_type """ if self._alloc: _raffle.f90wrap_raffle__dc__dc_type_finalise(this=self._handle) - def set_kBT(self, kBT): + def set_kBT(self, kBT : float): """ Set the energy scale for the distribution functions. - Parameters: - kBT (float): - Energy scale for the distribution functions. + Parameters + ---------- + kBT : float + Energy scale for the distribution functions. """ self.kBT = kBT - def set_weight_method(self, method): + def set_weight_method(self, method : str): """ Set the weight method for combining the the distribution functions to form the generalised distribution function (GDF). - Parameters: - method (str): - Method to be used for weighting the distribution functions. - Allowed values are: - - 'formation_energy' or 'formation' or 'form' or 'e_form' - - 'energy_above_hull' or 'hull_distance' or 'hull' or 'distance' or 'convex_hull' + Parameters + ---------- + method : str + Method to be used for weighting the distribution functions. + Allowed values are: + - 'formation_energy' or 'formation' or 'form' or 'e_form' + - 'energy_above_hull' or 'hull_distance' or 'hull' or 'distance' or 'convex_hull' """ @@ -600,101 +932,143 @@ def set_weight_method(self, method): else: raise ValueError("Invalid weight method: {}".format(method)) - def set_width(self, width): + def set_width(self, width : list[float]): """ Set the distribution function widths. - Parameters: - width (list of float): - List of distribution function widths. - The first element is the 2-body distribution function width, - the second element is the 3-body distribution function width, - and the third element is the 4-body distribution function width. + Parameters + ---------- + width : list[float] + List of distribution function widths. + The first element is the 2-body distribution function width, + the second element is the 3-body distribution function width, + and the third element is the 4-body distribution function width. """ + if not len(width) == 3: + raise ValueError("width must be a list of exactly three floats") + _raffle.f90wrap_raffle__dc__set_width__binding__dc_type(this=self._handle, \ width=width) - def set_sigma(self, sigma): + def set_sigma(self, sigma : list[float]): """ Set the sigma values of the Gaussians used to build the distribution functions. - Parameters: - sigma (list of float): - List of sigma values. - The first element is the 2-body distribution function sigma, - the second element is the 3-body distribution function sigma, - and the third element is the 4-body distribution function sigma. + Parameters + ---------- + sigma : list[float] + List of sigma values. + The first element is the 2-body distribution function sigma, + the second element is the 3-body distribution function sigma, + and the third element is the 4-body distribution function sigma. """ + if not len(sigma) == 3: + raise ValueError("sigma must be a list of exactly three floats") + _raffle.f90wrap_raffle__dc__set_sigma__binding__dc_type(this=self._handle, \ sigma=sigma) - def set_cutoff_min(self, cutoff_min): + def set_cutoff_min(self, cutoff_min : list[float]): """ Set the minimum cutoff values for the distribution functions. - Parameters: - cutoff_min (list of float): - List of minimum cutoff values. - The first element is the 2-body distribution function minimum cutoff, - the second element is the 3-body distribution function minimum cutoff, - and the third element is the 4-body distribution function minimum cutoff. + Parameters + ---------- + cutoff_min : list[float] + List of minimum cutoff values. + The first element is the 2-body distribution function minimum cutoff, + the second element is the 3-body distribution function minimum cutoff, + and the third element is the 4-body distribution function minimum cutoff. """ + if not len(cutoff_min) == 3: + raise ValueError("cutoff_max must be a list of exactly three floats") + _raffle.f90wrap_raffle__dc__set_cutoff_min__binding__dc_type(this=self._handle, \ cutoff_min=cutoff_min) - def set_cutoff_max(self, cutoff_max): + def set_cutoff_max(self, cutoff_max : list[float]): """ Set the maximum cutoff values for the distribution functions. - Parameters: - cutoff_min (list of float): - List of maximum cutoff values. - The first element is the 2-body distribution function maximum cutoff, - the second element is the 3-body distribution function maximum cutoff, - and the third element is the 4-body distribution function maximum cutoff. + Parameters + ---------- + cutoff_min : list[float] + List of maximum cutoff values. + The first element is the 2-body distribution function maximum cutoff, + the second element is the 3-body distribution function maximum cutoff, + and the third element is the 4-body distribution function maximum cutoff. """ + if not len(cutoff_max) == 3: + raise ValueError("cutoff_max must be a list of exactly three floats") + _raffle.f90wrap_raffle__dc__set_cutoff_max__binding__dc_type(this=self._handle, \ cutoff_max=cutoff_max) - def set_radius_distance_tol(self, radius_distance_tol): + def set_radius_distance_tol(self, radius_distance_tol : list[float]): """ Set the radius distance tolerance for the distribution functions. The radius distance tolerance represents a multiplier to the bond radii to determine the cutoff distance for the distribution functions. - Parameters: - radius_distance_tol (list of float): - List of radius distance tolerance values. - The first two values are the lower and upper bounds for the - 3-body distribution function radius distance tolerance. - The third and fourth values are the lower and upper bounds for the - 4-body distribution function radius distance tolerance. + Parameters + ---------- + radius_distance_tol : list[float] + List of radius distance tolerance values. + The first two values are the lower and upper bounds for the + 3-body distribution function radius distance tolerance. + The third and fourth values are the lower and upper bounds for the + 4-body distribution function radius distance tolerance. """ + if not len(radius_distance_tol) == 4: + raise ValueError("radius_distance_tol must be a list of exactly four floats") + _raffle.f90wrap_raffle__dc__set_radius_distance_tol__binding__dc_type(this=self._handle, \ radius_distance_tol=radius_distance_tol) - def create(self, basis_list, energy_above_hull_list=None, deallocate_systems=True, verbose=None): + def set_history_len(self, history_len : int = None): + """ + Set the history length for the convergence check of the RAFFLE descriptor. + + Parameters + ---------- + history_len : int + Length of the history for checking convergence of the descriptor. + """ + _raffle.f90wrap_raffle__dc__set_history_len__binding__dc_type(this=self._handle, \ + history_len=history_len) + + def create(self, + basis_list : Atoms | Geom_Rw.basis_array | list[Atoms], + energy_above_hull_list : list[float] = None, + deallocate_systems : bool = True, + verbose : int = None + ): """ Create the distribution functions. - Parameters: - basis_list (basis_array or Atoms or list of Atoms): - List of atomic configurations to be used to create the distribution functions. - energy_above_hull_list (list of float): - List of energy above hull values for the atomic configurations. - deallocate_systems (bool): - Boolean whether to deallocate the atomic configurations after creating the distribution functions. - verbose (int): - Verbosity level. - """ - from ase import Atoms + Parameters + ---------- + basis_list : geom_rw.basis_array or ase.Atoms or list[ase.Atoms] + List of atomic configurations to be used to create the distribution functions. + energy_above_hull_list : list[float] + List of energy above hull values for the atomic configurations. + deallocate_systems : bool + Boolean whether to deallocate the atomic configurations after creating the distribution functions. + verbose : int + Verbosity level. + """ + self.agox_training_counter = 0 + if isinstance(basis_list, Atoms): basis_list = geom_rw.basis_array(basis_list) elif isinstance(basis_list, list): - if all([isinstance(basis, Atoms) for basis in basis_list]): - basis_list = geom_rw.basis_array(basis_list) + atoms_list = [basis for basis in basis_list if isinstance(basis, Atoms)] + if len(atoms_list) == 0: + print("Warning: No valid ASE Atoms objects found in the basis_list, using empty basis_array") + return + basis_list = geom_rw.basis_array(atoms_list) _raffle.f90wrap_raffle__dc__create__binding__dc_type(this=self._handle, \ basis_list=basis_list._handle, \ @@ -703,28 +1077,45 @@ def create(self, basis_list, energy_above_hull_list=None, deallocate_systems=Tru verbose=verbose \ ) - def update(self, basis_list, energy_above_hull_list=None, from_host=True, deallocate_systems=True, verbose=None): + def update(self, + basis_list : Atoms | Geom_Rw.basis_array | list[Atoms], + energy_above_hull_list : list[float] = None, + from_host : bool = True, + deallocate_systems : bool = True, + agox_training : bool = False, + verbose : int = None + ): """ Update the distribution functions. - Parameters: - basis_list (basis_array or Atoms or list of Atoms): - List of atomic configurations to be used to create the distribution functions. - energy_above_hull_list (list of float): - List of energy above hull values for the atomic configurations. - deallocate_systems (bool): - Boolean whether to deallocate the atomic configurations after creating the distribution functions. - from_host (bool): - Boolean whether the provided basis_list is based on the host. - verbose (int): - Verbosity level. - """ - from ase import Atoms + Parameters + ---------- + basis_list : geom_rw.basis_array or ase.Atoms or list[ase.Atoms] + List of atomic configurations to be used to create the distribution functions. + energy_above_hull_list : list[float] + List of energy above hull values for the atomic configurations. + deallocate_systems : bool + Boolean whether to deallocate the atomic configurations after creating the distribution functions. + from_host : bool + Boolean whether the provided basis_list is based on the host. + agox_training : bool + AGOX INTERNAL USE ONLY: Boolean whether to use the AGOX training mode. + verbose : int + Verbosity level. + """ if isinstance(basis_list, Atoms): basis_list = geom_rw.basis_array(basis_list) elif isinstance(basis_list, list): - if all([isinstance(basis, Atoms) for basis in basis_list]): - basis_list = geom_rw.basis_array(basis_list) + if agox_training: + num_basis = len(basis_list) + if num_basis > self.agox_training_counter: + basis_list = basis_list[self.agox_training_counter:] + self.agox_training_counter = num_basis + atoms_list = [basis for basis in basis_list if isinstance(basis, Atoms)] + if len(atoms_list) == 0: + print("Warning: No valid ASE Atoms objects found in the basis_list, returning without updating") + return + basis_list = geom_rw.basis_array(atoms_list) _raffle.f90wrap_raffle__dc__update__binding__dc_type(this=self._handle, \ @@ -748,25 +1139,27 @@ def add_basis(self, basis): It is not recommended to use this function directly, but to use the create or update functions instead. - Parameters: - basis (geom_rw.basis): - Basis object to be added to the distribution functions. + Parameters + ---------- + basis : Geom_Rw.basis + Basis object to be added to the distribution functions. """ _raffle.f90wrap_raffle__dc__add_basis__binding__dc_type(this=self._handle, \ basis=basis._handle) - def set_element_energies(self, element_energies): + def set_element_energies(self, element_energies : dict): """ Set the element reference energies for the distribution functions. These energies are used to calculate the formation energies of the atomic configurations. - Parameters: - element_energies (dict): - Dictionary of element reference energies. - The keys are the element symbols and the values are the reference energies. + Parameters + ---------- + element_energies : dict + Dictionary of element reference energies. + The keys are the element symbols and the values are the reference energies. """ element_list = list(element_energies.keys()) @@ -778,10 +1171,11 @@ def get_element_energies(self): """ Get the element reference energies for the distribution functions. - Returns: - element_energies (dict): - Dictionary of element reference energies. - The keys are the element symbols and the values are the reference energies + Returns + ------- + dict + Dictionary of element reference energies. + The keys are the element symbols and the values are the reference energies """ num_elements = _raffle.f90wrap_raffle__dc__get__num_elements(self._handle) @@ -808,14 +1202,15 @@ def set_bond_info(self): """ _raffle.f90wrap_raffle__dc__set_bond_info__binding__dc_type(this=self._handle) - def set_bond_radius(self, radius_dict): + def set_bond_radius(self, radius_dict : dict): """ Set the bond radius for the distribution functions. - Parameters: - radius_dict (dict): - Dictionary of bond radii. - The keys are a tuple of the two element symbols and the values are the bond radii. + Parameters + ---------- + radius_dict : dict + Dictionary of bond radii. + The keys are a tuple of the two element symbols and the values are the bond radii. """ # convert radius_dict to elements and radius @@ -826,14 +1221,15 @@ def set_bond_radius(self, radius_dict): _raffle.f90wrap_raffle__dc__set_bond_radius__binding__dc_type(this=self._handle, \ elements=elements, radius=radius) - def set_bond_radii(self, radius_dict): + def set_bond_radii(self, radius_dict : dict): """ Set the bond radii for the distribution functions. - Parameters: - radius_dict (dict): - Dictionary of bond radii. - The keys are a tuple of the two element symbols and the values are the bond radii. + Parameters + ---------- + radius_dict : dict + Dictionary of bond radii. + The keys are a tuple of the two element symbols and the values are the bond radii. """ # convert radius_list to elements and radii @@ -852,10 +1248,11 @@ def get_bond_radii(self): """ Get the bond radii for the distribution functions. - Returns: - bond_radii (dict): - Dictionary of bond radii. - The keys are a tuple of the two element symbols and the values are the bond radii. + Returns + ------- + dict + Dictionary of bond radii. + The keys are a tuple of the two element symbols and the values are the bond radii. """ num_elements = _raffle.f90wrap_raffle__dc__get__num_elements(self._handle) @@ -898,123 +1295,150 @@ def evolve(self): #, system=None): # _raffle.f90wrap_raffle__dc__evolve__binding__dc_type(this=self._handle, \ # system=None if system is None else system._handle) - def write_gdfs(self, file): + def is_converged(self, threshold : float = 1e-4): + """ + Parameters + ---------- + threshold : float + Threshold for convergence. + + Returns + ------- + bool + Boolean indicating whether the distribution functions have converged. + """ + converged = \ + _raffle.f90wrap_raffle__dc__is_converged__binding__dc_type(this=self._handle, \ + threshold=threshold) + return converged + + def write_gdfs(self, file : str): """ Write the generalised distribution functions (GDFs) to a file. - Parameters: - file (str): - Name of file to write the GDFs to. + Parameters + ---------- + file : str + Name of file to write the GDFs to. """ _raffle.f90wrap_raffle__dc__write_gdfs__binding__dc_type(this=self._handle, \ file=file) - def read_gdfs(self, file): + def read_gdfs(self, file : str): """ Read the generalised distribution functions (GDFs) from a file. - Parameters: - file (str): - Name of file to read the GDFs from. + Parameters + ---------- + file : str + Name of file to read the GDFs from. """ _raffle.f90wrap_raffle__dc__read_gdfs__binding__dc_type(this=self._handle, \ file=file) - def write_dfs(self, file): + def write_dfs(self, file : str): """ Write the distribution functions (DFs) associated with all allocated systems to a file. - Parameters: - file (str): - Name of file to write the DFs to. + Parameters + ---------- + file : str + Name of file to write the DFs to. """ _raffle.f90wrap_raffle__dc__write_dfs__binding__dc_type(this=self._handle, \ file=file) - def read_dfs(self, file): + def read_dfs(self, file : str): """ Read the distribution functions (DFs) associated with a set of systems from a file. - Parameters: - file (str): - Name of file to read the DFs from. + Parameters + ---------- + file : str + Name of file to read the DFs from. """ _raffle.f90wrap_raffle__dc__read_dfs__binding__dc_type(this=self._handle, \ file=file) - def write_2body(self, file): + def write_2body(self, file: str): """ Write the 2-body generalised distribution functions (GDFs) to a file. - Parameters: - file (str): - Name of file to write the 2-body GDFs to. + Parameters + ---------- + file : str + Name of file to write the 2-body GDFs to. """ _raffle.f90wrap_raffle__dc__write_2body__binding__dc_type(this=self._handle, \ file=file) - def write_3body(self, file): + def write_3body(self, file: str): """ Write the 3-body generalised distribution functions (GDFs) to a file. - Parameters: - file (str): - Name of file to write the 3-body GDFs to. + Parameters + ---------- + file : str + Name of file to write the 3-body GDFs to. """ _raffle.f90wrap_raffle__dc__write_3body__binding__dc_type(this=self._handle, \ file=file) - def write_4body(self, file): + def write_4body(self, file: str): """ Write the 4-body generalised distribution functions (GDFs) to a file. - Parameters: - file (str): - Name of file to write the 4-body GDFs to. + Parameters + ---------- + file : str + Name of file to write the 4-body GDFs to. """ _raffle.f90wrap_raffle__dc__write_4body__binding__dc_type(this=self._handle, \ file=file) - def _get_pair_index(self, species1, species2): + def _get_pair_index(self, species1 : str, species2 : str): """ Get the index of the pair of species in the distribution functions. This is meant as an internal function and not likely to be used directly. - Parameters: - species1 (str): - Name of the first species - species2 (str): - Name of the second species + Parameters + ---------- + species1 : str + Name of the first species + species2 : str + Name of the second species - Returns: - idx (int): - Index of the pair of species in the distribution functions. + Returns + ------- + int + Index of the pair of species in the distribution functions. """ idx = \ _raffle.f90wrap_raffle__dc__get_pair_index__binding__dc_type(this=self._handle, \ species1=species1, species2=species2) return idx - def _get_bin(self, value, dim): + def _get_bin(self, value : float, dim : int): """ Get the bin index for a value in the distribution functions. This is meant as an internal function and not likely to be used directly. - Parameters: - value (float): - Value to get the bin index for. - dim (int): - Dimension of the distribution function. - 1 for 2-body, 2 for 3-body, and 3 for 4-body. + Parameters + ---------- + value : float + Value to get the bin index for. + dim : int + Dimension of the distribution function. + 1 for 2-body, 2 for 3-body, and 3 for 4-body. Returns ------- - bin (int): - Bin index for the value in the distribution functions. + int + Bin index for the value in the distribution functions. """ bin = \ @@ -1022,6 +1446,101 @@ def _get_bin(self, value, dim): value=value, dim=dim) return bin + def get_2body(self): + """ + Get the 2-body distribution function. + + Returns + ------- + float array: 2D array of shape (num_species_pairs, nbins) + 2-body distribution function. + + """ + n0 = self.nbins[0] + n1 = _raffle.f90wrap_raffle__dc__get_num_pairs__dc_type(this=self._handle) + output = \ + _raffle.f90wrap_raffle__dc__get_2body__binding__dc_type(this=self._handle, n0=n0, n1=n1).reshape((n0, n1), order='F').T + return output + + def get_3body(self): + """ + Get the 3-body distribution function. + + Returns + ------- + float array: 2D array of shape (num_species, nbins) + 3-body distribution function. + + """ + n0 = self.nbins[1] + n1 = _raffle.f90wrap_raffle__dc__get_num_species__dc_type(this=self._handle) + output = \ + _raffle.f90wrap_raffle__dc__get_3body__binding__dc_type(this=self._handle, n0=n0, n1=n1).reshape((n0, n1), order='F').T + return output + + def get_4body(self): + """ + Get the 4-body distribution function. + + Returns + ------- + float array: 2D array of shape (num_species, nbins) + 4-body distribution function. + """ + n0 = self.nbins[2] + n1 = _raffle.f90wrap_raffle__dc__get_num_species__dc_type(this=self._handle) + output = \ + _raffle.f90wrap_raffle__dc__get_4body__binding__dc_type(this=self._handle, n0=n0, n1=n1).reshape((n0, n1), order='F').T + return output + + def generate_fingerprint(self, + structure: Atoms | Geom_Rw.basis = None, + ): + """ + Generate the fingerprint for a given structure. + + Parameters + ---------- + structure : ase.Atoms + Atomic structure to generate the fingerprint for. + + Returns + ------- + output : list[arrays] + 2D arrays + """ + if isinstance(structure, Atoms): + structure = geom_rw.basis(structure) + + num_species = structure.nspec + num_pairs = num_species * (num_species + 1) // 2 + nbins = [] + for i in range(len(self.nbins)): + nbins.append(self.nbins[i]) + if nbins[i] < 0: + nbins[i] = 1 + round( ( self.cutoff_max[i] - self.cutoff_min[i] ) / self.width[i] ) + + output_2body = numpy.asfortranarray(numpy.zeros((nbins[0], num_pairs), dtype=numpy.float32)) + output_3body = numpy.asfortranarray(numpy.zeros((nbins[1], num_species), dtype=numpy.float32)) + output_4body = numpy.asfortranarray(numpy.zeros((nbins[2], num_species), dtype=numpy.float32)) + _raffle.f90wrap_raffle__dc__generate_fingerprint_python__dc_type(this=self._handle, \ + structure=structure._handle, output_2body=output_2body, \ + output_3body=output_3body, output_4body=output_4body) + + return output_2body, output_3body, output_4body + + @property + def iteration(self): + """ + Iteration number of the training of the distribution functions. + """ + return _raffle.f90wrap_distribs_container_type__get__iteration(self._handle) + + @iteration.setter + def iteration(self, iteration): + _raffle.f90wrap_distribs_container_type__set__iteration(self._handle, \ + iteration) + @property def num_evaluated(self): """ @@ -1058,6 +1577,38 @@ def kBT(self): def kBT(self, kBT): _raffle.f90wrap_distribs_container_type__set__kbt(self._handle, kBT) + @property + def history_len(self): + """ + Length of the history for convergence checking. + """ + return _raffle.f90wrap_distribs_container_type__get__history_len(self._handle) + + @history_len.setter + def history_len(self, history_len): + _raffle.f90wrap_distribs_container_type__set__history_len(self._handle, \ + history_len) + + @property + def history_deltas(self): + """ + History of the descriptor convergence. + """ + array_ndim, array_type, array_shape, array_handle = \ + _raffle.f90wrap_distribs_container_type__array__history_deltas(self._handle) + if array_handle in self._arrays: + history_deltas = self._arrays[array_handle] + else: + history_deltas = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, + self._handle, + _raffle.f90wrap_distribs_container_type__array__history_deltas) + self._arrays[array_handle] = history_deltas + return history_deltas + + @history_deltas.setter + def history_deltas(self, history_deltas): + self.history_deltas[...] = history_deltas + @property def weight_by_hull(self): """ @@ -1071,6 +1622,19 @@ def weight_by_hull(self, weight_by_hull): _raffle.f90wrap_distribs_container_type__set__weight_by_hull(self._handle, \ weight_by_hull) + @property + def smooth_viability(self): + """ + DEVELOPER TOOL. Boolean whether to smooth the viability evaluation of points. + """ + return \ + _raffle.f90wrap_distribs_container_type__get__smooth_viability(self._handle) + + @smooth_viability.setter + def smooth_viability(self, smooth_viability): + _raffle.f90wrap_distribs_container_type__set__smooth_viability(self._handle, \ + smooth_viability) + @property def nbins(self): """ @@ -1209,6 +1773,10 @@ def __str__(self): ret.append(repr(self.num_evaluated_allocated)) ret.append(',\n kBT : ') ret.append(repr(self.kBT)) + ret.append(',\n history_len : ') + ret.append(repr(self.history_len)) + ret.append(',\n history_deltas : ') + ret.append(repr(self.history_deltas)) ret.append(',\n weight_by_hull : ') ret.append(repr(self.weight_by_hull)) ret.append(',\n nbins : ') @@ -1251,9 +1819,10 @@ def __init__(self, dict=None, element=None, num=None, handle=None): """ Object to store the stoichiometry of a structure. - Returns: - stoichiometry (stoichiometry_type): - Stoichiometry object + Returns + ------- + stoichiometry_type + Stoichiometry object """ f90wrap.runtime.FortranDerivedType.__init__(self) result = _raffle.f90wrap_stoichiometry_type_initialise() @@ -1269,10 +1838,6 @@ def __del__(self): """ Destructor for class Stoichiometry_Type - - Defined at ../src/lib/mod_generator.f90 lines \ - 19-21 - Automatically generated destructor for stoichiometry_type """ if self._alloc: @@ -1318,9 +1883,10 @@ def __init__(self, dict=None, handle=None): """ Array or list of stoichiometry objects. - Returns: - stoichiometry_array (stoichiometry_array): - Stoichiometry array object + Returns + ------- + Generator.stoichiometry_array + Stoichiometry array object """ f90wrap.runtime.FortranDerivedType.__init__(self) @@ -1339,16 +1905,6 @@ def __del__(self): """ Destructor for class Stoichiometry_Type - - Defined at ../src/lib/mod_generator.f90 lines \ - 19-21 - - Parameters - ---------- - this : Stoichiometry_Type - Object to be destructed - - Automatically generated destructor for stoichiometry_type """ if self._alloc: @@ -1372,9 +1928,10 @@ def allocate(self, size): """ Allocate the items array with the given size. - Parameters: - size (int): - Size of the items array + Parameters + ---------- + size : int + Size of the items array """ _raffle.f90wrap_stoich_type_xnum_array__array_alloc__items(self._handle, num=size) @@ -1392,18 +1949,90 @@ def deallocate(self): @f90wrap.runtime.register_class("raffle.raffle_generator") class raffle_generator(f90wrap.runtime.FortranDerivedType): - def __init__(self, handle=None): + def __init__( + self, handle=None, + seed : int | list[int] = None, + method_ratio : dict[str, float] = None, + max_walk_attempts : int = None, + walk_step_size_coarse : float = None, + walk_step_size_fine : float = None, + host : Atoms | Geom_Rw.basis = None, + grid : list[int] = None, + grid_spacing : float = None, + grid_offset : list[float] = None, + bounds : list[float] = None, + **kwargs + ): """ Create a ``raffle_generator`` object. This object is used to generate structures using the RAFFLE method. The object has procedures to set the parameters for the generation and to generate the structures. + + Parameters + ---------- + seed : int or list[int] + Seed for the random number generator. If a list is provided, it will use one for each thread. + method_ratio : dict[str, float] + Dictionary of the ratio of the five placement methods to be used. + The keys are the method names and the values are the ratios. + The methods are 'void', 'rand' (random), 'walk', 'grow' (growth), and 'min' (minimum/global). + max_walk_attempts : int + Maximum number of attempts to place an atom using the "walk" or "grow" method before skipping. + walk_step_size_coarse : float + Coarse step size for the "walk" or "grow" method. + walk_step_size_fine : float + Fine step size for the "walk" or "grow" method. + host : ase.Atoms or Geom_Rw.basis + Host structure for the generation. + grid : list[int] + Number of grid points in each dimension for the generation. + grid_spacing : float + Spacing for the grid. + grid_offset : list[float] + Offset for the grid in each dimension. + **kwargs + Additional keyword arguments to be passed to the generator. """ f90wrap.runtime.FortranDerivedType.__init__(self) result = _raffle.f90wrap_generator__raffle_generator_type_initialise() self._handle = result[0] if isinstance(result, tuple) else result + if seed is not None: + self.init_seed(put=seed, get=None, num_threads=None) + if method_ratio is not None: + self.set_method_ratio_default(method_ratio) + if max_walk_attempts is not None: + self.set_max_attempts(max_walk_attempts) + if walk_step_size_coarse is not None or walk_step_size_fine is not None: + self.set_walk_step_size(coarse=walk_step_size_coarse, fine=walk_step_size_fine) + + # handle the grid parameters + if grid is not None or grid_spacing is not None or grid_offset is not None: + if grid is not None: + if not isinstance(grid, list): + raise TypeError("grid must be a list of integers") + if len(grid) != 3: + raise ValueError("grid must be a list of three integers") + if grid_offset is not None: + if not isinstance(grid_offset, list): + raise TypeError("grid_offset must be a list of floats") + if len(grid_offset) != 3: + raise ValueError("grid_offset must be a list of three floats") + + self.set_grid(grid=grid, grid_spacing=grid_spacing, grid_offset=grid_offset) + + # handle additional keyword arguments, which go to the distributions container + self.distributions = raffle__distribs_container.distribs_container_type(**kwargs) + + # host must be set after the distributions container is set, as it affects the distributions container + if host is not None: + self.set_host(host) + + if bounds is not None: + self.set_bounds(bounds) + def __del__(self): """ Destructor for class raffle_generator @@ -1416,15 +2045,82 @@ def __del__(self): if self._alloc: _raffle.f90wrap_generator__raffle_generator_type_finalise(this=self._handle) - def set_max_attempts(self, max_attempts): + def init_seed(self, put: int|list[int] = None, get: list[int] = None, num_threads: int = None): + """ + Initialise the random number generator seed. + + Parameters + ---------- + put : list[int] + List of integers to be used as the seed for the random number generator. + get : list[int] + List of integers to be used as the seed for the random number generator. + num_threads : int + Number of threads, one for each random number generator. + + """ + # check if put is an integer + if isinstance(put, int): + put = [put] + + _raffle.f90wrap_generator__init_seed__binding__rgt(this=self._handle, \ + put=put, get=get, num_threads=num_threads) + + def set_method_ratio_default(self, method_ratio : dict[str, float]): + """ + Set the method of the five placement methods to be used. + + This will be used as the default ratio if one is not provided as an input argument to the generate() method. + + Parameters + ---------- + method_ratio : dict[str, float] + The ratio of the walk method to the void method. + """ # check if method_ratio is provided, if so, use it only if method_ratio is not provided + + # handle other names for the methods, such as random, growth, minimum, etc. + if "random" in method_ratio: + if "rand" in method_ratio: + raise ValueError("Both random and rand are provided, use only one (random or rand)") + method_ratio["rand"] = method_ratio.pop("random") + if "growth" in method_ratio: + if "grow" in method_ratio: + raise ValueError("Both growth and grow are provided, use only one (growth or grow)") + method_ratio["grow"] = method_ratio.pop("growth") + if "minimum" in method_ratio: + if "min" in method_ratio: + raise ValueError("Both minimum and min are provided, use only one (minimum or min)") + method_ratio["min"] = method_ratio.pop("minimum") + if "global" in method_ratio: + if "min" in method_ratio: + raise ValueError("Both global and min are provided, use only one (global or min)") + method_ratio["min"] = method_ratio.pop("global") + + # exit if any other method is provided + for key in method_ratio.keys(): + if key not in ["void", "rand", "walk", "grow", "min"]: + raise ValueError(f"Unknown method {key} provided, use only void, rand (random), walk, grow (growth), or min (minimum/global)") + + method_ratio_list = [] + method_ratio_list.append(method_ratio.get("void", 0.0)) + method_ratio_list.append(method_ratio.get("rand", 0.0)) # or method_ratio.get("random", 0.0)) + method_ratio_list.append(method_ratio.get("walk", 0.0)) + method_ratio_list.append(method_ratio.get("grow", 0.0)) # or method_ratio.get("growth", 0.0)) + method_ratio_list.append(method_ratio.get("min", 0.0)) # or method_ratio.get("minimum", 0.0) or method_ratio.get("global", 0.0)) + + _raffle.f90wrap_generator__set_method_ratio_default__binding__rgt(this=self._handle, \ + method_ratio=method_ratio_list) + + def set_max_attempts(self, max_attempts : int): """ Set the walk-method maximum attempts parameter. This parameter determines the maximum number of attempts to generate a structure using the walk method before reverting to the void method. - Parameters: - max_attempts (int): - The maximum number of attempts to generate a structure using the walk method. + Parameters + ---------- + max_attempts : int + The maximum number of attempts to generate a structure using the walk method. """ self.max_attempts = max_attempts @@ -1432,44 +2128,136 @@ def set_walk_step_size(self, coarse=None, fine=None): """ Set the walk-method step size parameters. - Parameters: - coarse (float): - The coarse step size for the walk method. - fine (float): - The fine step size for the walk method. + Parameters + ---------- + coarse : float + The coarse step size for the walk method. + fine : float + The fine step size for the walk method. """ if coarse is not None: self.walk_step_size_coarse = coarse if fine is not None: self.walk_step_size_fine = fine - def set_host(self, host): + def set_host(self, host : Atoms | Geom_Rw.basis): """ Set the host structure for the generation. - Parameters: - host (ase.Atoms or geom_rw.basis): - The host structure for the generation. + Parameters + ---------- + host : ase.Atoms or Geom_Rw.basis + The host structure for the generation. """ - from ase import Atoms # check if host is ase.Atoms object or a Fortran derived type basis_type if isinstance(host, Atoms): - host = geom_rw.basis(atoms=host) + host_copy = geom_rw.basis(atoms=host.copy()) + elif isinstance(host, geom_rw.basis): + host_copy = host.copy() + else: + raise TypeError("Expected host to be ASE ase.Atoms or Geom_Rw.basis") _raffle.f90wrap_generator__set_host__binding__rgt(this=self._handle, \ - host=host._handle) + host=host_copy._handle) - def set_grid(self, grid=None, grid_spacing=None, grid_offset=None): + def get_host(self): + """ + Get the host structure for the generation. + + Returns + ------- + ase.Atoms + The host structure for the generation. + """ + output = \ + _raffle.f90wrap_generator__get_host__binding__rgt(this=self._handle) + output = f90wrap.runtime.lookup_class("raffle.basis").from_handle(output, \ + alloc=True) + # check if host is ase.Atoms object or a Fortran derived type basis_type + try: + ret_host = output.toase().copy() + except: + ret_host = None + return ret_host + + def prepare_host(self, + interface_location : list[float] = None, + interface_axis : int | str = 3, + depth : float = 3.0, + location_as_fractional : bool = False + ): + """ + Prepare the host by removing atoms depth away from the interface and returning an associated missing stoichiometry dictionary. + + Parameters + ---------- + interface_location : list[float] + The location of the interface in direct coordinates. + interface_axis (int or str): + The axis along which to remove atoms from the host. + 0 for a, 1 for b, 2 for c. + Alternatively, 'a', 'b', or 'c' can be used. + depth : float + The depth to remove atoms from the host. + location_as_fractional : bool + Whether the interface location is given in fractional coordinates. + + Returns + ------- + dict + A dictionary of the missing stoichiometry. + The keys are the element symbols and the values are the number of atoms removed. + """ + # check if interface_axis is a string + interface_axis_int = interface_axis + if isinstance(interface_axis_int, str): + interface_axis_int = interface_axis.lower() + if interface_axis_int == 'a': + interface_axis_int = 0 + elif interface_axis_int == 'b': + interface_axis_int = 1 + elif interface_axis_int == 'c': + interface_axis_int = 2 + else: + raise ValueError("interface_axis must be 0, 1, 2, 'a', 'b', or 'c'") + + # convert interface_location to numpy array in Fortran order + interface_location_fort = numpy.array(interface_location, dtype=numpy.float32, order='F') + + # get current stoichiometry of the host + stoich_old = self.get_host().get_chemical_symbols() + + _raffle.f90wrap_generator__prepare_host__binding__rgt(this=self._handle, \ + interface_location=interface_location_fort, \ + interface_axis=interface_axis_int, \ + depth=depth, + location_as_fractional=location_as_fractional) + + # get new stoichiometry of the host + stoich_new = self.get_host().get_chemical_symbols() + + # get the missing stoichiometry + missing_stoichiometry = {} + for element in set(stoich_old): + old_count = stoich_old.count(element) + new_count = stoich_new.count(element) + if old_count > new_count: + missing_stoichiometry[element] = old_count - new_count + + return missing_stoichiometry + + def set_grid(self, grid : list[int] = None, grid_spacing : float = None, grid_offset : list[float] = None): """ Set the grid parameters for the generation. - Parameters: - grid (list of int): - The number of grid points along each axis of the host. - grid_spacing (float) - The spacing between grid points. - grid_offset (list of float): - The offset of the grid from the origin. + Parameters + ---------- + grid : list[int] + The number of grid points along each axis of the host. + grid_spacing : float + The spacing between grid points. + grid_offset : list[float] + The offset of the grid from the origin. """ _raffle.f90wrap_generator__set_grid__binding__raffle_generator_type(this=self._handle, \ grid=grid, grid_spacing=grid_spacing, grid_offset=grid_offset) @@ -1480,16 +2268,25 @@ def reset_grid(self): """ _raffle.f90wrap_generator__reset_grid__binding__raffle_generator_type(this=self._handle) - def set_bounds(self, bounds=None): + def set_bounds(self, bounds = None): """ Set the bounding box for the generation. - Parameters: - bounds (list of list of float): - The bounding box within which to constrain placement of atoms. - In the form [[a_min, a_max], [b_min, b_max], [c_min, c_max]]. - Values given in direct (crystal) coordinates, ranging from 0 to 1. - """ + Parameters + ---------- + bounds : list[list[float]]: + The bounding box within which to constrain placement of atoms. + In the form [[a_min, a_max], [b_min, b_max], [c_min, c_max]]. + Values given in direct (crystal) coordinates, ranging from 0 to 1. + """ + # check if bounds is a list of length 2 + if not isinstance(bounds, list) or len(bounds) != 2: + raise ValueError("bounds must be a list of length 2") + # check each element of bounds is a list of length 3 + for bound in bounds: + if not ( isinstance(bound, list) or isinstance(bound, numpy.ndarray) ) or len(bound) != 3: + raise ValueError("each element of bounds must be a list of length 3") + _raffle.f90wrap_generator__set_bounds__binding__rgt(this=self._handle, \ bounds=bounds) @@ -1499,52 +2296,86 @@ def reset_bounds(self): """ _raffle.f90wrap_generator__reset_bounds__binding__rgt(this=self._handle) - def generate( - self, num_structures, stoichiometry, - method_ratio={"void": 0.0, "rand": 0.0, "walk": 0.0, "grow": 0.0, "min": 0.0}, - method_probab=None, - seed=None, settings_out_file=None, verbose=0, - calc=None + def generate(self, + num_structures : int, + stoichiometry, + method_ratio: dict[str, float] = {"void": 0.0, "rand": 0.0, "walk": 0.0, "grow": 0.0, "min": 0.0}, + method_probab : dict = None, + seed : int = None, + settings_out_file : str = None, + verbose : int = 0, + return_exit_code : bool = False, + calc = None ): """ Generate structures using the RAFFLE method. - Parameters: - num_structures (int): - The number of structures to generate. - stoichiometry (stoichiometry_array or dict): - The stoichiometry of the structures to generate. - method_ratio (dict): - The ratio of using each method to generate a structure. - method_probab (dict): - DEPRECATED - The ratio of using each method to generate a structure. - seed (int): - The seed for the random number generator. - settings_out_file (str): - The file to write the settings to. - verbose (int): - The verbosity level for the generation. - calc (ASE calculator): - The calculator to use for the generated structures. - - Returns: - structures (geom_rw.basis_array): - The generated structures. - exit_code (int): - The exit code from the generation. + + + Parameters + ---------- + num_structures : int + The number of structures to generate. + stoichiometry : Generator.stoichiometry_array, str, or dict + The stoichiometry of the structures to generate. + method_ratio : dict + The ratio of using each method to generate a structure. + method_probab : dict + DEPRECATED. Use `method_ratio` instead. Will be removed in a future version. + seed : int + The seed for the random number generator. + settings_out_file : str + The file to write the settings to. + verbose : int + The verbosity level for the generation. + return_exit_code : bool + Whether to return the exit code from the generation. + calc : ase.calculators.calculator.BaseCalculator + The calculator to use for the generated structures. + + Returns + ------- + structures : ase.Atoms + The generated structures. + exit_code : int + The exit code from the generation. """ exit_code = 0 structures = None # check if method_ratio is provided, if so, use it only if method_ratio is not provided - if method_probab is not None and method_ratio == {"void": 0.0, "rand": 0.0, "walk": 0.0, "grow": 0.0, "min": 0.0}: + if method_probab is not None and not all(v == 0.0 for v in method_ratio.values()): method_ratio = method_probab warnings.warn("method_probab is deprecated, use method_ratio instead", DeprecationWarning) elif method_probab is not None: warnings.warn("method_probab is deprecated, use method_ratio instead", DeprecationWarning) # break if both method_ratio and method_probab are provided raise ValueError("Both method_ratio and method_probab are provided, use only one (method_ratio)") + + # handle other names for the methods, such as random, growth, minimum, etc. + if "random" in method_ratio: + if "rand" in method_ratio: + raise ValueError("Both random and rand are provided, use only one (random or rand)") + method_ratio["rand"] = method_ratio.pop("random") + if "growth" in method_ratio: + if "grow" in method_ratio: + raise ValueError("Both growth and grow are provided, use only one (growth or grow)") + method_ratio["grow"] = method_ratio.pop("growth") + if "minimum" in method_ratio: + if "min" in method_ratio: + raise ValueError("Both minimum and min are provided, use only one (minimum or min)") + method_ratio["min"] = method_ratio.pop("minimum") + if "global" in method_ratio: + if "min" in method_ratio: + raise ValueError("Both global and min are provided, use only one (global or min)") + method_ratio["min"] = method_ratio.pop("global") + + # exit if any other method is provided + for key in method_ratio.keys(): + if key not in ["void", "rand", "walk", "grow", "min"]: + raise ValueError(f"Unknown method {key} provided, use only void, rand (random), walk, grow (growth), or min (minimum/global)") + method_ratio_list = [] method_ratio_list.append(method_ratio.get("void", 0.0)) method_ratio_list.append(method_ratio.get("rand", 0.0)) # or method_ratio.get("random", 0.0)) @@ -1554,11 +2385,24 @@ def generate( # check if all values are 0.0, if so, set them to the default of all 1.0 if all([val < 1E-6 for val in method_ratio_list]): - method_ratio_list = [1.0, 0.1, 0.5, 0.5, 1.0] + method_ratio_list = None # if stoichiometry is a dictionary, convert it to a stoichiometry_array if isinstance(stoichiometry, dict): stoichiometry = Generator.stoichiometry_array(dict=stoichiometry) + elif isinstance(stoichiometry, str): + # convert str, example "Al12O24" to dict, so {"Al": 12, "O": 24} + split = re.findall(r'[A-Z][a-z]?\d*', stoichiometry) + stoichiometry = {} + for s in split: + element = re.findall(r'[A-Z][a-z]?', s)[0] + # if no number is found, set it to 1 + if re.findall(r'\d+', s) == []: + num = 1 + else: + num = re.findall(r'\d+', s)[0] + stoichiometry[element] = int(num) + stoichiometry = Generator.stoichiometry_array(dict=stoichiometry) exit_code = _raffle.f90wrap_generator__generate__binding__rgt( this=self._handle, @@ -1567,17 +2411,22 @@ def generate( method_ratio=method_ratio_list, settings_out_file=settings_out_file, seed=seed, verbose=verbose) - + if ( exit_code != 0 and exit_code != None ) and not return_exit_code: + raise RuntimeError(f"Interface generation failed (exit code {exit_code})") + structures = self.get_structures(calc)[-num_structures:] - return structures, exit_code + if return_exit_code: + return structures, exit_code + return structures def get_structures(self, calculator=None): """ Get the generated structures as a list of ASE Atoms objects. - Parameters: - calculator (ASE calculator): - The calculator to use for the generated structures. + Parameters + ---------- + calculator : ase.calculators.calculator.BaseCalculator + The calculator to use for the generated structures. """ atoms = [] for structure in self.structures: @@ -1588,21 +2437,23 @@ def set_structures(self, structures): """ Set the list of generated structures. - Parameters: - structures (list of geom_rw.basis or list of ase.Atoms): - The list of structures to set. + Parameters + ---------- + structures : list[geom_rw.basis] or list[ase.Atoms] + The list of structures to set. """ structures = geom_rw.basis_array(atoms=structures) _raffle.f90wrap_generator__set_structures__binding__rgt(this=self._handle, \ structures=structures._handle) - def remove_structure(self, index): + def remove_structure(self, index : int | list[int]): """ Remove the structure at the given indices from the generator. - Parameters: - index (int or list of int): - The indices of the structure to remove. + Parameters + ---------- + index : int or list[int] + The indices of the structure to remove. """ index_list = [index] if isinstance(index, int) else index index_list = [ i + 1 for i in index_list ] @@ -1613,17 +2464,16 @@ def evaluate(self, basis): """ Evaluate the viability of the structures. - WARNING: This function is not implemented yet. - - Parameters: - basis (geom_rw.basis or Atoms): - The basis to use for the evaluation. + Parameters + ---------- + basis : Geom_Rw.basis or ase.Atoms + The basis to use for the evaluation. - Returns: - viability (float): - The viability of the structures. + Returns + ------- + float + The viability of the structures. """ - from ase import Atoms if isinstance(basis, Atoms): basis = geom_rw.basis(atoms=basis) @@ -1632,28 +2482,114 @@ def evaluate(self, basis): basis=basis._handle) return viability - def print_settings(self, file): + def get_probability_density(self, + basis, + species : list[str] | str, + grid : list[int] = None, + grid_offset : list[float] = None, + grid_spacing : float = None, + bounds : list[list[float]] = None, + return_grid : bool = False + ): + """ + Get the probability density of the generated structures. + + Parameters + ---------- + basis : Geom_Rw.basis or ase.Atoms + The basis to use for the evaluation. + species : list[str] or str + The species to use for the evaluation. + grid : list[int] + The number of grid points along each axis of the host. + grid_offset : list[float] + The offset of the grid from the origin. + grid_spacing : float + The spacing between grid points. + bounds : list[list[float]]: + The bounding box within which to constrain placement of atoms. + In the form [[a_min, a_max], [b_min, b_max], [c_min, c_max]]. + Values given in direct (crystal) coordinates, ranging from 0 to 1. + return_grid : bool + Whether to return the number of grid points along each axis of the host. + + Returns + ------- + numpy.ndarray (4 + num_species, n_points) + The probability density of the generated structures. + list[int] + The grid parameters used for the generation. + """ + probability_density = None + ret_grid = numpy.zeros(3, dtype=numpy.int32) + if isinstance(basis, Atoms): + basis = geom_rw.basis(atoms=basis) + + if isinstance(species, str): + species = re.findall(r'[A-Z][a-z]?\d*', species) + species = [re.sub(r'\d+', '', s) for s in species] + + n_coords, n_points, ret_grid = _raffle.f90wrap_generator__get_probability_density__rgt( + this = self._handle, + basis = basis._handle, + species_list = species, + grid = grid, + grid_offset = grid_offset, + grid_spacing = grid_spacing, + bounds = bounds, + ) + ret_grid = ret_grid.tolist() + + + # allocate the structures + probability_density = numpy.asfortranarray(numpy.zeros((n_coords, n_points), dtype=numpy.float32)) + _raffle.f90wrap_retrieve_probability_density(probability_density) + + if return_grid: + return probability_density, ret_grid + else: + return probability_density + + def print_settings(self, file : str): """ Print the settings for the generation to a file. - Parameters: - file (str): - Name of the file to write the settings to. + Parameters + ---------- + file : str + Name of the file to write the settings to. """ _raffle.f90wrap_generator__print_settings__binding__rgt(this=self._handle, \ file=file) - def read_settings(self, file): + def read_settings(self, file : str): """ Read the settings for the generation from a file. - Parameters: - file (str): - Name of the file to read the settings from. + Parameters + ---------- + file : str + Name of the file to read the settings from. """ _raffle.f90wrap_generator__read_settings__binding__rgt(this=self._handle, \ file=file) + def get_descriptor(self): + """ + Get the descriptor for the generated structures. + + Returns + ------- + list[numpy arrays] + The descriptor for the generated structures. + """ + descriptor = [ + self.distributions.get_2body(), + self.distributions.get_3body(), + self.distributions.get_4body() + ] + return descriptor + @property def num_structures(self): """ @@ -1818,7 +2754,7 @@ def walk_step_size_fine(self, walk_step_size_fine): @property def method_ratio(self): """ - The ratio of methods to employ to generate a structure. + The last used ratio of methods to employ to generate a structure. """ array_ndim, array_type, array_shape, array_handle = \ _raffle.f90wrap_raffle_generator_type__array__method_ratio(self._handle) @@ -1835,6 +2771,26 @@ def method_ratio(self): def method_ratio(self, method_ratio): self.method_ratio[...] = method_ratio + @property + def method_ratio_default(self): + """ + The default ratio of methods to employ to generate a structure. + """ + array_ndim, array_type, array_shape, array_handle = \ + _raffle.f90wrap_raffle_generator_type__array__method_ratio_default(self._handle) + if array_handle in self._arrays: + method_ratio = self._arrays[array_handle] + else: + method_ratio = f90wrap.runtime.get_array(f90wrap.runtime.sizeof_fortran_t, + self._handle, + _raffle.f90wrap_raffle_generator_type__array__method_ratio) + self._arrays[array_handle] = method_ratio + return method_ratio + + @method_ratio_default.setter + def method_ratio_default(self, method_ratio): + self.method_ratio_default[...] = method_ratio + def _init_array_structures(self): """ Initialise the structures array. @@ -1848,10 +2804,6 @@ def _init_array_structures(self): """ Element items ftype=type(basis_type) pytype=basis - - Defined at ../src/lib/mod_generator.f90 line \ - 29 - """, Geom_Rw.basis) return self.structures @@ -1891,10 +2843,6 @@ def __str__(self): class Raffle(f90wrap.runtime.FortranModule): """ Module raffle - - - Defined at ../src/raffle.f90 lines 1-4 - """ pass _dt_array_initialisers = [] diff --git a/src/wrapper/f90wrap_mod_distribs_container.f90 b/src/wrapper/f90wrap_mod_distribs_container.f90 index 8fa370d2..24cae19c 100644 --- a/src/wrapper/f90wrap_mod_distribs_container.f90 +++ b/src/wrapper/f90wrap_mod_distribs_container.f90 @@ -3,6 +3,38 @@ !############################################################################### ! number of evaluated systems !############################################################################### +subroutine f90wrap_distribs_container_type__get__iteration( & + this, f90wrap_iteration & +) + use raffle__distribs_container, only: distribs_container_type + implicit none + type distribs_container_type_ptr_type + type(distribs_container_type), pointer :: p => NULL() + end type distribs_container_type_ptr_type + integer, intent(in) :: this(2) + type(distribs_container_type_ptr_type) :: this_ptr + integer, intent(out) :: f90wrap_iteration + + this_ptr = transfer(this, this_ptr) + f90wrap_iteration = this_ptr%p%iteration +end subroutine f90wrap_distribs_container_type__get__iteration + +subroutine f90wrap_distribs_container_type__set__iteration( & + this, f90wrap_iteration & +) + use raffle__distribs_container, only: distribs_container_type + implicit none + type distribs_container_type_ptr_type + type(distribs_container_type), pointer :: p => NULL() + end type distribs_container_type_ptr_type + integer, intent(in) :: this(2) + type(distribs_container_type_ptr_type) :: this_ptr + integer, intent(in) :: f90wrap_iteration + + this_ptr = transfer(this, this_ptr) + this_ptr%p%iteration = f90wrap_iteration +end subroutine f90wrap_distribs_container_type__set__iteration + subroutine f90wrap_distribs_container_type__get__num_evaluated( & this, f90wrap_num_evaluated & ) @@ -14,7 +46,7 @@ subroutine f90wrap_distribs_container_type__get__num_evaluated( & integer, intent(in) :: this(2) type(distribs_container_type_ptr_type) :: this_ptr integer, intent(out) :: f90wrap_num_evaluated - + this_ptr = transfer(this, this_ptr) f90wrap_num_evaluated = this_ptr%p%num_evaluated end subroutine f90wrap_distribs_container_type__get__num_evaluated @@ -30,7 +62,7 @@ subroutine f90wrap_distribs_container_type__set__num_evaluated( & integer, intent(in) :: this(2) type(distribs_container_type_ptr_type) :: this_ptr integer, intent(in) :: f90wrap_num_evaluated - + this_ptr = transfer(this, this_ptr) this_ptr%p%num_evaluated = f90wrap_num_evaluated end subroutine f90wrap_distribs_container_type__set__num_evaluated @@ -46,7 +78,7 @@ subroutine f90wrap_distribs_container_type__get__num_evaluated_allocated( & integer, intent(in) :: this(2) type(distribs_container_type_ptr_type) :: this_ptr integer, intent(out) :: f90wrap_num_evaluated_allocated - + this_ptr = transfer(this, this_ptr) f90wrap_num_evaluated_allocated = this_ptr%p%num_evaluated_allocated end subroutine f90wrap_distribs_container_type__get__num_evaluated_allocated @@ -62,7 +94,7 @@ subroutine f90wrap_distribs_container_type__set__num_evaluated_allocated( & integer, intent(in) :: this(2) type(distribs_container_type_ptr_type) :: this_ptr integer, intent(in) :: f90wrap_num_evaluated_allocated - + this_ptr = transfer(this, this_ptr) this_ptr%p%num_evaluated_allocated = f90wrap_num_evaluated_allocated end subroutine f90wrap_distribs_container_type__set__num_evaluated_allocated @@ -70,7 +102,7 @@ end subroutine f90wrap_distribs_container_type__set__num_evaluated_allocated !############################################################################### -! set energy scaling +! energy scaling !############################################################################### subroutine f90wrap_distribs_container_type__get__kBT(this, f90wrap_kBT) use raffle__distribs_container, only: distribs_container_type @@ -81,7 +113,7 @@ subroutine f90wrap_distribs_container_type__get__kBT(this, f90wrap_kBT) integer, intent(in) :: this(2) type(distribs_container_type_ptr_type) :: this_ptr real(4), intent(out) :: f90wrap_kBT - + this_ptr = transfer(this, this_ptr) f90wrap_kBT = this_ptr%p%kBT end subroutine f90wrap_distribs_container_type__get__kBT @@ -95,13 +127,77 @@ subroutine f90wrap_distribs_container_type__set__kBT(this, f90wrap_kBT) integer, intent(in) :: this(2) type(distribs_container_type_ptr_type) :: this_ptr real(4), intent(in) :: f90wrap_kBT - + this_ptr = transfer(this, this_ptr) this_ptr%p%kBT = f90wrap_kBT end subroutine f90wrap_distribs_container_type__set__kBT !############################################################################### +!############################################################################### +! convergence history +!############################################################################### +subroutine f90wrap_distribs_container_type__get__history_len( & + this, f90wrap_history_len & +) + use raffle__distribs_container, only: distribs_container_type + implicit none + type distribs_container_type_ptr_type + type(distribs_container_type), pointer :: p => NULL() + end type distribs_container_type_ptr_type + integer, intent(in) :: this(2) + type(distribs_container_type_ptr_type) :: this_ptr + integer, intent(out) :: f90wrap_history_len + + this_ptr = transfer(this, this_ptr) + f90wrap_history_len = this_ptr%p%history_len +end subroutine f90wrap_distribs_container_type__get__history_len + +subroutine f90wrap_distribs_container_type__set__history_len( & + this, f90wrap_history_len & +) + use raffle__distribs_container, only: distribs_container_type + implicit none + type distribs_container_type_ptr_type + type(distribs_container_type), pointer :: p => NULL() + end type distribs_container_type_ptr_type + integer, intent(in) :: this(2) + type(distribs_container_type_ptr_type) :: this_ptr + integer, intent(in) :: f90wrap_history_len + + this_ptr = transfer(this, this_ptr) + this_ptr%p%history_len = f90wrap_history_len +end subroutine f90wrap_distribs_container_type__set__history_len + +subroutine f90wrap_distribs_container_type__array__history_deltas( & + this, nd, dtype, dshape, dloc & +) + use raffle__distribs_container, only: distribs_container_type + use, intrinsic :: iso_c_binding, only : c_int + implicit none + type distribs_container_type_ptr_type + type(distribs_container_type), pointer :: p => NULL() + end type distribs_container_type_ptr_type + integer(c_int), intent(in) :: this(2) + type(distribs_container_type_ptr_type) :: this_ptr + integer(c_int), intent(out) :: nd + integer(c_int), intent(out) :: dtype + integer(c_int), dimension(10), intent(out) :: dshape + integer*8, intent(out) :: dloc + + nd = 1 + dtype = 11 + this_ptr = transfer(this, this_ptr) + if (allocated(this_ptr%p%history_deltas)) then + dshape(1:1) = shape(this_ptr%p%history_deltas) + dloc = loc(this_ptr%p%history_deltas) + else + dloc = 0 + end if +end subroutine f90wrap_distribs_container_type__array__history_deltas +!############################################################################### + + !############################################################################### ! boolean for using hull weighting or empirical method !############################################################################### @@ -116,7 +212,7 @@ subroutine f90wrap_distribs_container_type__get__weight_by_hull( & integer, intent(in) :: this(2) type(distribs_container_type_ptr_type) :: this_ptr logical, intent(out) :: f90wrap_weight_by_hull - + this_ptr = transfer(this, this_ptr) f90wrap_weight_by_hull = this_ptr%p%weight_by_hull end subroutine f90wrap_distribs_container_type__get__weight_by_hull @@ -132,7 +228,7 @@ subroutine f90wrap_distribs_container_type__set__weight_by_hull( & integer, intent(in) :: this(2) type(distribs_container_type_ptr_type) :: this_ptr logical, intent(in) :: f90wrap_weight_by_hull - + this_ptr = transfer(this, this_ptr) this_ptr%p%weight_by_hull = f90wrap_weight_by_hull end subroutine f90wrap_distribs_container_type__set__weight_by_hull @@ -153,7 +249,7 @@ subroutine f90wrap_distribs_container_type__get__viability_3body_default( & integer, intent(in) :: this(2) type(distribs_container_type_ptr_type) :: this_ptr real(4), intent(out) :: f90wrap_viability_3body_default - + this_ptr = transfer(this, this_ptr) f90wrap_viability_3body_default = this_ptr%p%viability_3body_default end subroutine f90wrap_distribs_container_type__get__viability_3body_default @@ -169,7 +265,7 @@ subroutine f90wrap_distribs_container_type__set__viability_3body_default( & integer, intent(in) :: this(2) type(distribs_container_type_ptr_type) :: this_ptr real(4), intent(in) :: f90wrap_viability_3body_default - + this_ptr = transfer(this, this_ptr) this_ptr%p%viability_3body_default = f90wrap_viability_3body_default end subroutine f90wrap_distribs_container_type__set__viability_3body_default @@ -185,7 +281,7 @@ subroutine f90wrap_distribs_container_type__get__viability_4body_default( & integer, intent(in) :: this(2) type(distribs_container_type_ptr_type) :: this_ptr real(4), intent(out) :: f90wrap_viability_4body_default - + this_ptr = transfer(this, this_ptr) f90wrap_viability_4body_default = this_ptr%p%viability_4body_default end subroutine f90wrap_distribs_container_type__get__viability_4body_default @@ -201,10 +297,42 @@ subroutine f90wrap_distribs_container_type__set__viability_4body_default( & integer, intent(in) :: this(2) type(distribs_container_type_ptr_type) :: this_ptr real(4), intent(in) :: f90wrap_viability_4body_default - + this_ptr = transfer(this, this_ptr) this_ptr%p%viability_4body_default = f90wrap_viability_4body_default end subroutine f90wrap_distribs_container_type__set__viability_4body_default + +subroutine f90wrap_distribs_container_type__get__smooth_viability( & + this, f90wrap_smooth_viability & +) + use raffle__distribs_container, only: distribs_container_type + implicit none + type distribs_container_type_ptr_type + type(distribs_container_type), pointer :: p => NULL() + end type distribs_container_type_ptr_type + integer, intent(in) :: this(2) + type(distribs_container_type_ptr_type) :: this_ptr + logical, intent(out) :: f90wrap_smooth_viability + + this_ptr = transfer(this, this_ptr) + f90wrap_smooth_viability = this_ptr%p%smooth_viability +end subroutine f90wrap_distribs_container_type__get__smooth_viability + +subroutine f90wrap_distribs_container_type__set__smooth_viability( & + this, f90wrap_smooth_viability & +) + use raffle__distribs_container, only: distribs_container_type + implicit none + type distribs_container_type_ptr_type + type(distribs_container_type), pointer :: p => NULL() + end type distribs_container_type_ptr_type + integer, intent(in) :: this(2) + type(distribs_container_type_ptr_type) :: this_ptr + logical, intent(in) :: f90wrap_smooth_viability + + this_ptr = transfer(this, this_ptr) + this_ptr%p%smooth_viability = f90wrap_smooth_viability +end subroutine f90wrap_distribs_container_type__set__smooth_viability !############################################################################### @@ -226,7 +354,7 @@ subroutine f90wrap_distribs_container_type__array__nbins( & integer(c_int), intent(out) :: dtype integer(c_int), dimension(10), intent(out) :: dshape integer*8, intent(out) :: dloc - + nd = 1 dtype = 5 this_ptr = transfer(this, this_ptr) @@ -249,7 +377,7 @@ subroutine f90wrap_distribs_container_type__array__sigma( & integer(c_int), intent(out) :: dtype integer(c_int), dimension(10), intent(out) :: dshape integer*8, intent(out) :: dloc - + nd = 1 dtype = 11 this_ptr = transfer(this, this_ptr) @@ -272,7 +400,7 @@ subroutine f90wrap_distribs_container_type__array__width( & integer(c_int), intent(out) :: dtype integer(c_int), dimension(10), intent(out) :: dshape integer*8, intent(out) :: dloc - + nd = 1 dtype = 11 this_ptr = transfer(this, this_ptr) @@ -295,7 +423,7 @@ subroutine f90wrap_distribs_container_type__array__cutoff_min( & integer(c_int), intent(out) :: dtype integer(c_int), dimension(10), intent(out) :: dshape integer*8, intent(out) :: dloc - + nd = 1 dtype = 11 this_ptr = transfer(this, this_ptr) @@ -318,7 +446,7 @@ subroutine f90wrap_distribs_container_type__array__cutoff_max( & integer(c_int), intent(out) :: dtype integer(c_int), dimension(10), intent(out) :: dshape integer*8, intent(out) :: dloc - + nd = 1 dtype = 11 this_ptr = transfer(this, this_ptr) @@ -341,7 +469,7 @@ subroutine f90wrap_distribs_container_type__array__radius_distance_tol( & integer(c_int), intent(out) :: dtype integer(c_int), dimension(10), intent(out) :: dshape integer*8, intent(out) :: dloc - + nd = 1 dtype = 11 this_ptr = transfer(this, this_ptr) @@ -357,7 +485,7 @@ end subroutine f90wrap_distribs_container_type__array__radius_distance_tol subroutine f90wrap_raffle__dc__dc_type_initialise(this) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -370,7 +498,7 @@ end subroutine f90wrap_raffle__dc__dc_type_initialise subroutine f90wrap_raffle__dc__dc_type_finalise(this) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -390,7 +518,7 @@ subroutine f90wrap_raffle__dc__set_width__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -406,7 +534,7 @@ subroutine f90wrap_raffle__dc__set_sigma__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -422,7 +550,7 @@ subroutine f90wrap_raffle__dc__set_cutoff_min__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -438,7 +566,7 @@ subroutine f90wrap_raffle__dc__set_cutoff_max__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -454,7 +582,7 @@ subroutine f90wrap_raffle__dc__set_radius_distance_tol__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -466,6 +594,22 @@ subroutine f90wrap_raffle__dc__set_radius_distance_tol__binding__dc_type( & radius_distance_tol=radius_distance_tol & ) end subroutine f90wrap_raffle__dc__set_radius_distance_tol__binding__dc_type + +subroutine f90wrap_raffle__dc__set_history_len__binding__dc_type( & + this, history_len & +) + use raffle__distribs_container, only: distribs_container_type + implicit none + + type distribs_container_type_ptr_type + type(distribs_container_type), pointer :: p => NULL() + end type distribs_container_type_ptr_type + type(distribs_container_type_ptr_type) :: this_ptr + integer, intent(in), dimension(2) :: this + integer, intent(in) :: history_len + this_ptr = transfer(this, this_ptr) + call this_ptr%p%set_history_len(history_len=history_len) +end subroutine f90wrap_raffle__dc__set_history_len__binding__dc_type !############################################################################### @@ -478,7 +622,7 @@ subroutine f90wrap_raffle__dc__create__binding__dc_type( & use raffle__geom_rw, only: basis_type use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -517,7 +661,7 @@ subroutine f90wrap_raffle__dc__update__binding__dc_type( & use raffle__geom_rw, only: basis_type use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -560,7 +704,7 @@ subroutine f90wrap_raffle__dc__deallocate_systems__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -582,7 +726,7 @@ subroutine f90wrap_raffle__dc__add_basis__binding__dc_type( & use raffle__geom_rw, only: basis_type use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -614,7 +758,7 @@ subroutine f90wrap_raffle__dc__get__num_elements( & integer, intent(in) :: this(2) type(distribs_container_type_ptr_type) :: this_ptr integer, intent(out) :: ret_num_elements - + this_ptr = transfer(this, this_ptr) if(.not.allocated(this_ptr%p%element_info)) then ret_num_elements = 0 @@ -632,7 +776,7 @@ subroutine f90wrap_raffle__dc__set_element_energy__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -649,7 +793,7 @@ subroutine f90wrap_raffle__dc__set_element_energies__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -668,7 +812,7 @@ subroutine f90wrap_raffle__dc__get_element_energies_sm__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -688,7 +832,7 @@ subroutine f90wrap_raffle__dc__set_bond_radius__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -705,7 +849,7 @@ subroutine f90wrap_raffle__dc__set_bond_radii__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -728,7 +872,7 @@ subroutine f90wrap_raffle__dc__get_bond_radii_staticmem__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -750,7 +894,7 @@ end subroutine f90wrap_raffle__dc__get_bond_radii_staticmem__binding__dc_type subroutine f90wrap_raffle__dc__initialise_gdfs__binding__dc_type(this) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -768,7 +912,7 @@ end subroutine f90wrap_raffle__dc__initialise_gdfs__binding__dc_type subroutine f90wrap_raffle__dc__evolve__binding__dc_type(this) !, system) use raffle__distribs_container, only: distribs_container_type implicit none - + ! type distribs_type_ptr_type ! type(distribs_type), pointer :: p => NULL() ! end type distribs_type_ptr_type @@ -790,6 +934,28 @@ end subroutine f90wrap_raffle__dc__evolve__binding__dc_type !############################################################################### +!############################################################################### +! check for convergence of the descriptor +!############################################################################### +subroutine f90wrap_raffle__dc__is_converged__binding__dc_type( & + this, ret_converged, threshold & +) + use raffle__distribs_container, only: distribs_container_type + implicit none + + type distribs_container_type_ptr_type + type(distribs_container_type), pointer :: p => NULL() + end type distribs_container_type_ptr_type + type(distribs_container_type_ptr_type) :: this_ptr + integer, intent(in), dimension(2) :: this + logical, intent(out) :: ret_converged + real(4), intent(in), optional :: threshold + this_ptr = transfer(this, this_ptr) + ret_converged = this_ptr%p%is_converged(threshold=threshold) +end subroutine f90wrap_raffle__dc__is_converged__binding__dc_type +!############################################################################### + + !############################################################################### ! read and write distribution functions to file !############################################################################### @@ -798,7 +964,7 @@ subroutine f90wrap_raffle__dc__read_gdfs__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -814,7 +980,7 @@ subroutine f90wrap_raffle__dc__write_gdfs__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -830,7 +996,7 @@ subroutine f90wrap_raffle__dc__read_dfs__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -846,7 +1012,7 @@ subroutine f90wrap_raffle__dc__write_dfs__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -862,7 +1028,7 @@ subroutine f90wrap_raffle__dc__write_2body__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -878,7 +1044,7 @@ subroutine f90wrap_raffle__dc__write_3body__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -894,7 +1060,7 @@ subroutine f90wrap_raffle__dc__write_4body__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -915,7 +1081,7 @@ subroutine f90wrap_raffle__dc__get_pair_index__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -933,7 +1099,7 @@ subroutine f90wrap_raffle__dc__get_bin__binding__dc_type( & ) use raffle__distribs_container, only: distribs_container_type implicit none - + type distribs_container_type_ptr_type type(distribs_container_type), pointer :: p => NULL() end type distribs_container_type_ptr_type @@ -947,5 +1113,136 @@ subroutine f90wrap_raffle__dc__get_bin__binding__dc_type( & end subroutine f90wrap_raffle__dc__get_bin__binding__dc_type !############################################################################### -! End of module raffle__distribs_container defined in file ../src/lib/mod_distribs_container.f90 +!############################################################################### +! get the generalised descriptor n-body components +!############################################################################### +subroutine f90wrap_raffle__dc__get_2body__binding__dc_type( & + this, ret_output, n0, n1 & +) + use raffle__distribs_container, only: distribs_container_type + implicit none + + type distribs_container_type_ptr_type + type(distribs_container_type), pointer :: p => NULL() + end type distribs_container_type_ptr_type + real(4), intent(out), dimension(n0,n1) :: ret_output + type(distribs_container_type_ptr_type) :: this_ptr + integer, intent(in), dimension(2) :: this + integer :: n0 + integer :: n1 + this_ptr = transfer(this, this_ptr) + ret_output = this_ptr%p%get_2body() +end subroutine f90wrap_raffle__dc__get_2body__binding__dc_type + +subroutine f90wrap_raffle__dc__get_3body__binding__dc_type( & + this, ret_output, n0, n1 & +) + use raffle__distribs_container, only: distribs_container_type + implicit none + + type distribs_container_type_ptr_type + type(distribs_container_type), pointer :: p => NULL() + end type distribs_container_type_ptr_type + real(4), intent(out), dimension(n0,n1) :: ret_output + type(distribs_container_type_ptr_type) :: this_ptr + integer, intent(in), dimension(2) :: this + integer :: n0 + integer :: n1 + this_ptr = transfer(this, this_ptr) + ret_output = this_ptr%p%get_3body() +end subroutine f90wrap_raffle__dc__get_3body__binding__dc_type + +subroutine f90wrap_raffle__dc__get_4body__binding__dc_type( & + this, ret_output, n0, n1 & +) + use raffle__distribs_container, only: distribs_container_type + implicit none + + type distribs_container_type_ptr_type + type(distribs_container_type), pointer :: p => NULL() + end type distribs_container_type_ptr_type + real(4), intent(out), dimension(n0,n1) :: ret_output + type(distribs_container_type_ptr_type) :: this_ptr + integer, intent(in), dimension(2) :: this + integer :: n0 + integer :: n1 + this_ptr = transfer(this, this_ptr) + ret_output = this_ptr%p%get_4body() +end subroutine f90wrap_raffle__dc__get_4body__binding__dc_type + +subroutine f90wrap_raffle__dc__generate_fingerprint_python__dc_type( & + this, structure, output_2body, output_3body, output_4body, & + n0, n1, n2, n3, n4, n5 & +) + use raffle__distribs_container, only: distribs_container_type + use raffle__geom_rw, only: basis_type + implicit none + + type basis_type_ptr_type + type(basis_type), pointer :: p => NULL() + end type basis_type_ptr_type + type distribs_container_type_ptr_type + type(distribs_container_type), pointer :: p => NULL() + end type distribs_container_type_ptr_type + type(distribs_container_type_ptr_type) :: this_ptr + integer, intent(in), dimension(2) :: this + type(basis_type_ptr_type) :: structure_ptr + integer, intent(in), dimension(2) :: structure + real(4), intent(inout), dimension(n0,n1) :: output_2body + real(4), intent(inout), dimension(n2,n3) :: output_3body + real(4), intent(inout), dimension(n4,n5) :: output_4body + integer :: n0 + !f2py intent(hide), depend(output_2body) :: n0 = shape(output_2body,0) + integer :: n1 + !f2py intent(hide), depend(output_2body) :: n1 = shape(output_2body,1) + integer :: n2 + !f2py intent(hide), depend(output_3body) :: n2 = shape(output_3body,0) + integer :: n3 + !f2py intent(hide), depend(output_3body) :: n3 = shape(output_3body,1) + integer :: n4 + !f2py intent(hide), depend(output_4body) :: n4 = shape(output_4body,0) + integer :: n5 + !f2py intent(hide), depend(output_4body) :: n5 = shape(output_4body,1) + this_ptr = transfer(this, this_ptr) + structure_ptr = transfer(structure, structure_ptr) + call this_ptr%p%generate_fingerprint_python( & + structure=structure_ptr%p, output_2body=output_2body, & + output_3body=output_3body, output_4body=output_4body & + ) +end subroutine f90wrap_raffle__dc__generate_fingerprint_python__dc_type + +subroutine f90wrap_raffle__dc__get_num_species__dc_type( & + this, ret_num_species & +) + use raffle__distribs_container, only: distribs_container_type + implicit none + + type distribs_container_type_ptr_type + type(distribs_container_type), pointer :: p => NULL() + end type distribs_container_type_ptr_type + type(distribs_container_type_ptr_type) :: this_ptr + integer, intent(in), dimension(2) :: this + integer, intent(out) :: ret_num_species + this_ptr = transfer(this, this_ptr) + ret_num_species = size(this_ptr%p%element_info, dim = 1) +end subroutine f90wrap_raffle__dc__get_num_species__dc_type + +subroutine f90wrap_raffle__dc__get_num_pairs__dc_type( & + this, ret_num_pairs & +) + use raffle__distribs_container, only: distribs_container_type + implicit none + + type distribs_container_type_ptr_type + type(distribs_container_type), pointer :: p => NULL() + end type distribs_container_type_ptr_type + type(distribs_container_type_ptr_type) :: this_ptr + integer, intent(in), dimension(2) :: this + integer, intent(out) :: ret_num_pairs + this_ptr = transfer(this, this_ptr) + ret_num_pairs = size(this_ptr%p%bond_info, dim = 1) +end subroutine f90wrap_raffle__dc__get_num_pairs__dc_type +!############################################################################### + +! End of module raffle__distribs_container defined in file ../src/lib/mod_distribs_container.f90 diff --git a/src/wrapper/f90wrap_mod_generator.f90 b/src/wrapper/f90wrap_mod_generator.f90 index 1a77ef17..8b2d8086 100644 --- a/src/wrapper/f90wrap_mod_generator.f90 +++ b/src/wrapper/f90wrap_mod_generator.f90 @@ -12,7 +12,7 @@ subroutine f90wrap_stoichiometry_type__get__element(this, f90wrap_element) integer, intent(in) :: this(2) type(stoichiometry_type_ptr_type) :: this_ptr character(3), intent(out) :: f90wrap_element - + this_ptr = transfer(this, this_ptr) f90wrap_element = this_ptr%p%element end subroutine f90wrap_stoichiometry_type__get__element @@ -26,7 +26,7 @@ subroutine f90wrap_stoichiometry_type__set__element(this, f90wrap_element) integer, intent(in) :: this(2) type(stoichiometry_type_ptr_type) :: this_ptr character(3), intent(in) :: f90wrap_element - + this_ptr = transfer(this, this_ptr) this_ptr%p%element = f90wrap_element end subroutine f90wrap_stoichiometry_type__set__element @@ -40,7 +40,7 @@ subroutine f90wrap_stoichiometry_type__get__num(this, f90wrap_num) integer, intent(in) :: this(2) type(stoichiometry_type_ptr_type) :: this_ptr integer, intent(out) :: f90wrap_num - + this_ptr = transfer(this, this_ptr) f90wrap_num = this_ptr%p%num end subroutine f90wrap_stoichiometry_type__get__num @@ -54,7 +54,7 @@ subroutine f90wrap_stoichiometry_type__set__num(this, f90wrap_num) integer, intent(in) :: this(2) type(stoichiometry_type_ptr_type) :: this_ptr integer, intent(in) :: f90wrap_num - + this_ptr = transfer(this, this_ptr) this_ptr%p%num = f90wrap_num end subroutine f90wrap_stoichiometry_type__set__num @@ -62,7 +62,7 @@ end subroutine f90wrap_stoichiometry_type__set__num subroutine f90wrap_stoichiometry_type_initialise(this) use raffle__generator, only: stoichiometry_type implicit none - + type stoichiometry_type_ptr_type type(stoichiometry_type), pointer :: p => NULL() end type stoichiometry_type_ptr_type @@ -75,7 +75,7 @@ end subroutine f90wrap_stoichiometry_type_initialise subroutine f90wrap_stoichiometry_type_finalise(this) use raffle__generator, only: stoichiometry_type implicit none - + type stoichiometry_type_ptr_type type(stoichiometry_type), pointer :: p => NULL() end type stoichiometry_type_ptr_type @@ -106,7 +106,7 @@ subroutine f90wrap_stoich_type_xnum_array__array_getitem__items( & integer, intent(in) :: f90wrap_i integer, intent(out) :: itemsitem(2) type(stoichiometry_type_ptr_type) :: items_ptr - + this_ptr = transfer(this, this_ptr) if (f90wrap_i < 1 .or. f90wrap_i > size(this_ptr%p%items)) then call f90wrap_abort("array index out of range") @@ -135,7 +135,7 @@ subroutine f90wrap_stoich_type_xnum_array__array_setitem__items(this, f90wrap_i, integer, intent(in) :: f90wrap_i integer, intent(out) :: itemsitem(2) type(stoichiometry_type_ptr_type) :: items_ptr - + this_ptr = transfer(this, this_ptr) if (f90wrap_i < 1 .or. f90wrap_i > size(this_ptr%p%items)) then call f90wrap_abort("array index out of range") @@ -257,7 +257,7 @@ subroutine f90wrap_raffle_generator_type__get__num_structures( & integer, intent(in) :: this(2) type(raffle_generator_type_ptr_type) :: this_ptr integer, intent(out) :: f90wrap_num_structures - + this_ptr = transfer(this, this_ptr) f90wrap_num_structures = this_ptr%p%num_structures end subroutine f90wrap_raffle_generator_type__get__num_structures @@ -273,7 +273,7 @@ subroutine f90wrap_raffle_generator_type__set__num_structures( & integer, intent(in) :: this(2) type(raffle_generator_type_ptr_type) :: this_ptr integer, intent(in) :: f90wrap_num_structures - + this_ptr = transfer(this, this_ptr) this_ptr%p%num_structures = f90wrap_num_structures end subroutine f90wrap_raffle_generator_type__set__num_structures @@ -343,7 +343,7 @@ subroutine f90wrap_raffle_generator_type__array__grid( & integer(c_int), intent(out) :: dtype integer(c_int), dimension(10), intent(out) :: dshape integer*8, intent(out) :: dloc - + nd = 1 dtype = 5 this_ptr = transfer(this, this_ptr) @@ -366,7 +366,7 @@ subroutine f90wrap_raffle_generator_type__array__grid_offset( & integer(c_int), intent(out) :: dtype integer(c_int), dimension(10), intent(out) :: dshape integer*8, intent(out) :: dloc - + nd = 1 dtype = 11 this_ptr = transfer(this, this_ptr) @@ -385,7 +385,7 @@ subroutine f90wrap_raffle_generator_type__get__grid_spacing( & integer, intent(in) :: this(2) type(raffle_generator_type_ptr_type) :: this_ptr real(4), intent(out) :: f90wrap_grid_spacing - + this_ptr = transfer(this, this_ptr) f90wrap_grid_spacing = this_ptr%p%grid_spacing end subroutine f90wrap_raffle_generator_type__get__grid_spacing @@ -401,7 +401,7 @@ subroutine f90wrap_raffle_generator_type__set__grid_spacing( & integer, intent(in) :: this(2) type(raffle_generator_type_ptr_type) :: this_ptr real(4), intent(in) :: f90wrap_grid_spacing - + this_ptr = transfer(this, this_ptr) this_ptr%p%grid_spacing = f90wrap_grid_spacing end subroutine f90wrap_raffle_generator_type__set__grid_spacing @@ -421,7 +421,7 @@ subroutine f90wrap_raffle_generator_type__array__bounds( & integer(c_int), intent(out) :: dtype integer(c_int), dimension(10), intent(out) :: dshape integer*8, intent(out) :: dloc - + nd = 2 dtype = 11 this_ptr = transfer(this, this_ptr) @@ -450,7 +450,7 @@ subroutine f90wrap_raffle_generator_type__get__distributions( & type(raffle_generator_type_ptr_type) :: this_ptr integer, intent(out) :: f90wrap_distributions(2) type(distribs_container_type_ptr_type) :: distributions_ptr - + this_ptr = transfer(this, this_ptr) distributions_ptr%p => this_ptr%p%distributions f90wrap_distributions = transfer(distributions_ptr,f90wrap_distributions) @@ -472,7 +472,7 @@ subroutine f90wrap_raffle_generator_type__set__distributions( & type(raffle_generator_type_ptr_type) :: this_ptr integer, intent(in) :: f90wrap_distributions(2) type(distribs_container_type_ptr_type) :: distributions_ptr - + this_ptr = transfer(this, this_ptr) distributions_ptr = transfer(f90wrap_distributions,distributions_ptr) this_ptr%p%distributions = distributions_ptr%p @@ -494,7 +494,7 @@ subroutine f90wrap_raffle_generator_type__get__max_attempts( & integer, intent(in) :: this(2) type(raffle_generator_type_ptr_type) :: this_ptr integer, intent(out) :: f90wrap_max_attempts - + this_ptr = transfer(this, this_ptr) f90wrap_max_attempts = this_ptr%p%max_attempts end subroutine f90wrap_raffle_generator_type__get__max_attempts @@ -510,7 +510,7 @@ subroutine f90wrap_raffle_generator_type__set__max_attempts( & integer, intent(in) :: this(2) type(raffle_generator_type_ptr_type) :: this_ptr integer, intent(in) :: f90wrap_max_attempts - + this_ptr = transfer(this, this_ptr) this_ptr%p%max_attempts = f90wrap_max_attempts end subroutine f90wrap_raffle_generator_type__set__max_attempts @@ -526,7 +526,7 @@ subroutine f90wrap_raffle_generator_type__get__walk_step_size_coarse( & integer, intent(in) :: this(2) type(raffle_generator_type_ptr_type) :: this_ptr real(4), intent(out) :: f90wrap_walk_step_size_coarse - + this_ptr = transfer(this, this_ptr) f90wrap_walk_step_size_coarse = this_ptr%p%walk_step_size_coarse end subroutine f90wrap_raffle_generator_type__get__walk_step_size_coarse @@ -542,7 +542,7 @@ subroutine f90wrap_raffle_generator_type__set__walk_step_size_coarse( & integer, intent(in) :: this(2) type(raffle_generator_type_ptr_type) :: this_ptr real(4), intent(in) :: f90wrap_walk_step_size_coarse - + this_ptr = transfer(this, this_ptr) this_ptr%p%walk_step_size_coarse = f90wrap_walk_step_size_coarse end subroutine f90wrap_raffle_generator_type__set__walk_step_size_coarse @@ -558,7 +558,7 @@ subroutine f90wrap_raffle_generator_type__get__walk_step_size_fine( & integer, intent(in) :: this(2) type(raffle_generator_type_ptr_type) :: this_ptr real(4), intent(out) :: f90wrap_walk_step_size_fine - + this_ptr = transfer(this, this_ptr) f90wrap_walk_step_size_fine = this_ptr%p%walk_step_size_fine end subroutine f90wrap_raffle_generator_type__get__walk_step_size_fine @@ -574,7 +574,7 @@ subroutine f90wrap_raffle_generator_type__set__walk_step_size_fine( & integer, intent(in) :: this(2) type(raffle_generator_type_ptr_type) :: this_ptr real(4), intent(in) :: f90wrap_walk_step_size_fine - + this_ptr = transfer(this, this_ptr) this_ptr%p%walk_step_size_fine = f90wrap_walk_step_size_fine end subroutine f90wrap_raffle_generator_type__set__walk_step_size_fine @@ -599,13 +599,36 @@ subroutine f90wrap_raffle_generator_type__array__method_ratio( & integer(c_int), intent(out) :: dtype integer(c_int), dimension(10), intent(out) :: dshape integer*8, intent(out) :: dloc - + nd = 1 dtype = 11 this_ptr = transfer(this, this_ptr) dshape(1:1) = shape(this_ptr%p%method_ratio) dloc = loc(this_ptr%p%method_ratio) end subroutine f90wrap_raffle_generator_type__array__method_ratio + +subroutine f90wrap_raffle_generator_type__array__method_ratio_default( & + this, nd, dtype, dshape, dloc & +) + use raffle__generator, only: raffle_generator_type + use, intrinsic :: iso_c_binding, only : c_int + implicit none + type raffle_generator_type_ptr_type + type(raffle_generator_type), pointer :: p => NULL() + end type raffle_generator_type_ptr_type + integer(c_int), intent(in) :: this(2) + type(raffle_generator_type_ptr_type) :: this_ptr + integer(c_int), intent(out) :: nd + integer(c_int), intent(out) :: dtype + integer(c_int), dimension(10), intent(out) :: dshape + integer*8, intent(out) :: dloc + + nd = 1 + dtype = 11 + this_ptr = transfer(this, this_ptr) + dshape(1:1) = shape(this_ptr%p%method_ratio_default) + dloc = loc(this_ptr%p%method_ratio_default) +end subroutine f90wrap_raffle_generator_type__array__method_ratio_default !############################################################################### @@ -615,11 +638,11 @@ end subroutine f90wrap_raffle_generator_type__array__method_ratio subroutine f90wrap_raffle_generator_type__array_getitem__structures( & f90wrap_this, f90wrap_i, structuresitem & ) - + use raffle__generator, only: raffle_generator_type use raffle__geom_rw, only: basis_type implicit none - + type raffle_generator_type_ptr_type type(raffle_generator_type), pointer :: p => NULL() end type raffle_generator_type_ptr_type @@ -631,7 +654,7 @@ subroutine f90wrap_raffle_generator_type__array_getitem__structures( & integer, intent(in) :: f90wrap_i integer, intent(out) :: structuresitem(2) type(basis_type_ptr_type) :: structures_ptr - + this_ptr = transfer(f90wrap_this, this_ptr) if (allocated(this_ptr%p%structures)) then if (f90wrap_i < 1 .or. f90wrap_i > size(this_ptr%p%structures)) then @@ -648,11 +671,11 @@ end subroutine f90wrap_raffle_generator_type__array_getitem__structures subroutine f90wrap_raffle_generator_type__array_setitem__structures( & f90wrap_this, f90wrap_i, structuresitem & ) - + use raffle__generator, only: raffle_generator_type use raffle__geom_rw, only: basis_type implicit none - + type raffle_generator_type_ptr_type type(raffle_generator_type), pointer :: p => NULL() end type raffle_generator_type_ptr_type @@ -664,7 +687,7 @@ subroutine f90wrap_raffle_generator_type__array_setitem__structures( & integer, intent(in) :: f90wrap_i integer, intent(in) :: structuresitem(2) type(basis_type_ptr_type) :: structures_ptr - + this_ptr = transfer(f90wrap_this, this_ptr) if (allocated(this_ptr%p%structures)) then if (f90wrap_i < 1 .or. f90wrap_i > size(this_ptr%p%structures)) then @@ -681,18 +704,18 @@ end subroutine f90wrap_raffle_generator_type__array_setitem__structures subroutine f90wrap_raffle_generator_type__array_len__structures( & f90wrap_this, f90wrap_n & ) - + use raffle__generator, only: raffle_generator_type use raffle__geom_rw, only: basis_type implicit none - + type raffle_generator_type_ptr_type type(raffle_generator_type), pointer :: p => NULL() end type raffle_generator_type_ptr_type integer, intent(out) :: f90wrap_n integer, intent(in) :: f90wrap_this(2) type(raffle_generator_type_ptr_type) :: this_ptr - + this_ptr = transfer(f90wrap_this, this_ptr) if (allocated(this_ptr%p%structures)) then f90wrap_n = size(this_ptr%p%structures) @@ -709,7 +732,7 @@ end subroutine f90wrap_raffle_generator_type__array_len__structures subroutine f90wrap_generator__raffle_generator_type_initialise(this) use raffle__generator, only: raffle_generator_type implicit none - + type raffle_generator_type_ptr_type type(raffle_generator_type), pointer :: p => NULL() end type raffle_generator_type_ptr_type @@ -722,7 +745,7 @@ end subroutine f90wrap_generator__raffle_generator_type_initialise subroutine f90wrap_generator__raffle_generator_type_finalise(this) use raffle__generator, only: raffle_generator_type implicit none - + type raffle_generator_type_ptr_type type(raffle_generator_type), pointer :: p => NULL() end type raffle_generator_type_ptr_type @@ -734,6 +757,55 @@ end subroutine f90wrap_generator__raffle_generator_type_finalise !############################################################################### +!############################################################################### +! set placement method ratio +!############################################################################### +subroutine f90wrap_generator__set_method_ratio_default__binding__rgt( & + this, method_ratio & +) + use raffle__generator, only: raffle_generator_type + implicit none + + type raffle_generator_type_ptr_type + type(raffle_generator_type), pointer :: p => NULL() + end type raffle_generator_type_ptr_type + type(raffle_generator_type_ptr_type) :: this_ptr + integer, intent(in), dimension(2) :: this + real(4), dimension(5), intent(in) :: method_ratio + + this_ptr = transfer(this, this_ptr) + call this_ptr%p%set_method_ratio_default(method_ratio=method_ratio) +end subroutine f90wrap_generator__set_method_ratio_default__binding__rgt +!############################################################################### + + +!############################################################################### +! initialise random seed +!############################################################################### +subroutine f90wrap_generator__init_seed__binding__rgt( & + this, put, get, num_threads, n0, n1 & +) + use raffle__generator, only: raffle_generator_type + implicit none + + type raffle_generator_type_ptr_type + type(raffle_generator_type), pointer :: p => NULL() + end type raffle_generator_type_ptr_type + type(raffle_generator_type_ptr_type) :: this_ptr + integer, intent(in), dimension(2) :: this + integer, optional, intent(in), dimension(n0) :: put + integer, optional, intent(inout), dimension(n1) :: get + integer, optional, intent(inout) :: num_threads + integer :: n0 + !f2py intent(hide), depend(put) :: n0 = shape(put,0) + integer :: n1 + !f2py intent(hide), depend(get) :: n1 = shape(get,0) + this_ptr = transfer(this, this_ptr) + call this_ptr%p%init_seed(put=put, get=get, num_threads=num_threads) +end subroutine f90wrap_generator__init_seed__binding__rgt +!############################################################################### + + !############################################################################### ! generator type procedure bindings !############################################################################### @@ -741,7 +813,7 @@ subroutine f90wrap_generator__set_host__binding__rgt(this, host) use raffle__geom_rw, only: basis_type use raffle__generator, only: raffle_generator_type implicit none - + type raffle_generator_type_ptr_type type(raffle_generator_type), pointer :: p => NULL() end type raffle_generator_type_ptr_type @@ -757,12 +829,63 @@ subroutine f90wrap_generator__set_host__binding__rgt(this, host) call this_ptr%p%set_host(host=host_ptr%p) end subroutine f90wrap_generator__set_host__binding__rgt +subroutine f90wrap_generator__get_host__binding__rgt(ret_output, this) + use raffle__geom_rw, only: basis_type + use raffle__generator, only: raffle_generator_type + implicit none + + type raffle_generator_type_ptr_type + type(raffle_generator_type), pointer :: p => NULL() + end type raffle_generator_type_ptr_type + type basis_type_ptr_type + type(basis_type), pointer :: p => NULL() + end type basis_type_ptr_type + type(basis_type_ptr_type) :: ret_output_ptr + integer, intent(out), dimension(2) :: ret_output + type(raffle_generator_type_ptr_type) :: this_ptr + integer, intent(in), dimension(2) :: this + this_ptr = transfer(this, this_ptr) + allocate(ret_output_ptr%p) + ret_output_ptr%p = this_ptr%p%get_host() + ret_output = transfer(ret_output_ptr, ret_output) +end subroutine f90wrap_generator__get_host__binding__rgt + +subroutine f90wrap_generator__prepare_host__binding__rgt( & + this, interface_location, interface_axis, depth, location_as_fractional, n0 & +) + use raffle__generator, only: stoichiometry_type + use raffle__generator, only: raffle_generator_type + implicit none + + type raffle_generator_type_ptr_type + type(raffle_generator_type), pointer :: p => NULL() + end type raffle_generator_type_ptr_type + type(raffle_generator_type_ptr_type) :: this_ptr + integer, intent(in), dimension(2) :: this + real(4), dimension(n0), intent(in) :: interface_location + integer, intent(in), optional :: interface_axis + real(4), intent(in), optional :: depth + logical, intent(in), optional :: location_as_fractional + integer :: n0 + !f2py intent(hide), depend(interface_location) :: n0 = shape(interface_location,0) + + type(stoichiometry_type), dimension(:), allocatable :: stoichiometry + !! Stoichiometry of the atoms removed from the host structure. + + this_ptr = transfer(this, this_ptr) + stoichiometry = this_ptr%p%prepare_host( & + interface_location=interface_location, & + interface_axis=interface_axis, & + depth=depth, location_as_fractional=location_as_fractional & + ) +end subroutine f90wrap_generator__prepare_host__binding__rgt + subroutine f90wrap_generator__set_grid__binding__raffle_generator_type( & this, grid, grid_spacing, grid_offset & ) use raffle__generator, only: raffle_generator_type implicit none - + type raffle_generator_type_ptr_type type(raffle_generator_type), pointer :: p => NULL() end type raffle_generator_type_ptr_type @@ -782,7 +905,7 @@ end subroutine f90wrap_generator__set_grid__binding__raffle_generator_type subroutine f90wrap_generator__reset_grid__binding__raffle_generator_type(this) use raffle__generator, only: raffle_generator_type implicit none - + type raffle_generator_type_ptr_type type(raffle_generator_type), pointer :: p => NULL() end type raffle_generator_type_ptr_type @@ -795,7 +918,7 @@ end subroutine f90wrap_generator__reset_grid__binding__raffle_generator_type subroutine f90wrap_generator__set_bounds__binding__rgt(this, bounds) use raffle__generator, only: raffle_generator_type implicit none - + type raffle_generator_type_ptr_type type(raffle_generator_type), pointer :: p => NULL() end type raffle_generator_type_ptr_type @@ -809,7 +932,7 @@ end subroutine f90wrap_generator__set_bounds__binding__rgt subroutine f90wrap_generator__reset_bounds__binding__rgt(this) use raffle__generator, only: raffle_generator_type implicit none - + type raffle_generator_type_ptr_type type(raffle_generator_type), pointer :: p => NULL() end type raffle_generator_type_ptr_type @@ -826,7 +949,7 @@ subroutine f90wrap_generator__generate__binding__rgt( & use raffle__geom_rw, only: basis_type use raffle__generator, only: raffle_generator_type, stoichiometry_type implicit none - + type raffle_generator_type_ptr_type type(raffle_generator_type), pointer :: p => NULL() end type raffle_generator_type_ptr_type @@ -918,7 +1041,7 @@ end subroutine f90wrap_generator__set_structures__binding__rgt subroutine f90wrap_generator__remove_structure__binding__rgt(this, index_bn, n0) use raffle__generator, only: raffle_generator_type implicit none - + type raffle_generator_type_ptr_type type(raffle_generator_type), pointer :: p => NULL() end type raffle_generator_type_ptr_type @@ -935,7 +1058,7 @@ subroutine f90wrap_generator__evaluate__binding__rgt(this, ret_viability, basis) use raffle__geom_rw, only: basis_type use raffle__generator, only: raffle_generator_type implicit none - + type raffle_generator_type_ptr_type type(raffle_generator_type), pointer :: p => NULL() end type raffle_generator_type_ptr_type @@ -953,12 +1076,80 @@ subroutine f90wrap_generator__evaluate__binding__rgt(this, ret_viability, basis) end subroutine f90wrap_generator__evaluate__binding__rgt +subroutine f90wrap_generator__get_probability_density__rgt( & + this, basis, species_list, grid, grid_offset, grid_spacing, bounds, & + n_ret_coords, n_ret_points, ret_grid, n0 & +) + use raffle__generator, only: raffle_generator_type + use raffle__geom_rw, only: basis_type + use raffle__cache, only: store_probability_density + implicit none + + type raffle_generator_type_ptr_type + type(raffle_generator_type), pointer :: p => NULL() + end type raffle_generator_type_ptr_type + type basis_type_ptr_type + type(basis_type), pointer :: p => NULL() + end type basis_type_ptr_type + type(raffle_generator_type_ptr_type) :: this_ptr + integer, intent(in), dimension(2) :: this + type(basis_type_ptr_type) :: basis_ptr + integer, intent(in), dimension(2) :: basis + character(len=3), intent(in), dimension(n0) :: species_list + integer, dimension(3), intent(in), optional :: grid + real(4), dimension(3), intent(in), optional :: grid_offset + real(4), intent(in), optional :: grid_spacing + real(4), dimension(2,3), intent(in), optional :: bounds + integer, intent(out) :: n_ret_coords + integer, intent(out) :: n_ret_points + integer, dimension(3), intent(out) :: ret_grid + integer :: n0 + !f2py intent(hide), depend(species_list) :: n0 = shape(species_list,0) + + ! Local temporary array + real(4), allocatable, dimension(:,:) :: local_probability_density + + ! Call the actual function + this_ptr = transfer(this, this_ptr) + basis_ptr = transfer(basis, basis_ptr) + local_probability_density = this_ptr%p%get_probability_density( & + basis = basis_ptr%p, & + species_list = species_list, & + grid = grid, & + grid_offset = grid_offset, & + grid_spacing = grid_spacing, & + bounds = bounds, & + grid_output = ret_grid & + ) + + n_ret_coords = size(local_probability_density, 1) + n_ret_points = size(local_probability_density, 2) + + ! Store local_probability_density in the cache so Python can retrieve it + call store_probability_density( local_probability_density ) +end subroutine f90wrap_generator__get_probability_density__rgt + + +subroutine f90wrap_retrieve_probability_density(probability_density, n0, n1) + use raffle__cache, only: retrieve_probability_density + implicit none + + real(4), dimension(n0,n1) :: probability_density + integer :: n0 + !f2py intent(hide), depend(probability_density) :: n0 = shape(probability_density,0) + integer :: n1 + !f2py intent(hide), depend(probability_density) :: n1 = shape(probability_density,1) + + probability_density = retrieve_probability_density() +end subroutine f90wrap_retrieve_probability_density + + subroutine f90wrap_generator__print_settings__binding__rgt( & this, file & ) use raffle__generator, only: raffle_generator_type implicit none - + type raffle_generator_type_ptr_type type(raffle_generator_type), pointer :: p => NULL() end type raffle_generator_type_ptr_type @@ -975,7 +1166,7 @@ subroutine f90wrap_generator__read_settings__binding__rgt( & ) use raffle__generator, only: raffle_generator_type implicit none - + type raffle_generator_type_ptr_type type(raffle_generator_type), pointer :: p => NULL() end type raffle_generator_type_ptr_type @@ -988,4 +1179,3 @@ end subroutine f90wrap_generator__read_settings__binding__rgt !############################################################################### ! End of module generator defined in file ../src/lib/mod_generator.f90 - diff --git a/src/wrapper/f90wrap_mod_geom_rw.f90 b/src/wrapper/f90wrap_mod_geom_rw.f90 index 509b47fb..06a100d9 100644 --- a/src/wrapper/f90wrap_mod_geom_rw.f90 +++ b/src/wrapper/f90wrap_mod_geom_rw.f90 @@ -1,5 +1,30 @@ ! Module raffle__geom_rw defined in file ../src/lib/mod_geom_rw.f90 +subroutine f90wrap_species_type__array__atom_idx(this, nd, dtype, dshape, dloc) + use raffle__geom_rw, only: species_type + use, intrinsic :: iso_c_binding, only : c_int + implicit none + type species_type_ptr_type + type(species_type), pointer :: p => NULL() + end type species_type_ptr_type + integer(c_int), intent(in) :: this(2) + type(species_type_ptr_type) :: this_ptr + integer(c_int), intent(out) :: nd + integer(c_int), intent(out) :: dtype + integer(c_int), dimension(10), intent(out) :: dshape + integer*8, intent(out) :: dloc + + nd = 1 + dtype = 5 + this_ptr = transfer(this, this_ptr) + if (allocated(this_ptr%p%atom_idx)) then + dshape(1:1) = shape(this_ptr%p%atom_idx) + dloc = loc(this_ptr%p%atom_idx) + else + dloc = 0 + end if +end subroutine f90wrap_species_type__array__atom_idx + subroutine f90wrap_species_type__array__atom(this, nd, dtype, dshape, dloc) use raffle__geom_rw, only: species_type use, intrinsic :: iso_c_binding, only : c_int @@ -640,8 +665,10 @@ end subroutine f90wrap_geom_rw__basis_type_xnum_array_finalise subroutine f90wrap_geom_rw__allocate_species__binding__basis_type( & - this, num_species, species_symbols, species_count, atoms, n0, & - n1, n2, n3) + this, num_species, species_symbols, species_count, atoms, & + atom_idx_list, & + n0, n1, n2, n3 & +) use raffle__geom_rw, only: basis_type implicit none @@ -654,6 +681,7 @@ subroutine f90wrap_geom_rw__allocate_species__binding__basis_type( & character(3), intent(in), optional, dimension(n0) :: species_symbols integer, intent(in), optional, dimension(n1) :: species_count real(4), intent(in), optional, dimension(n2,n3) :: atoms + integer, intent(in), optional, dimension(n2) :: atom_idx_list integer :: n0 !f2py intent(hide), depend(species_symbols) :: n0 = shape(species_symbols,0) integer :: n1 @@ -667,7 +695,8 @@ subroutine f90wrap_geom_rw__allocate_species__binding__basis_type( & num_species=num_species, & species_symbols=species_symbols, & species_count=species_count, & - atoms=atoms & + atoms=atoms, & + atom_idx_list=atom_idx_list & ) end subroutine f90wrap_geom_rw__allocate_species__binding__basis_type diff --git a/test/test_dist_calcs.f90 b/test/test_dist_calcs.f90 index 025e0920..9842aad7 100644 --- a/test/test_dist_calcs.f90 +++ b/test/test_dist_calcs.f90 @@ -33,6 +33,7 @@ program test_edit_geom bas%lat(1,:) = [0.0, 2.14, 2.14] bas%lat(2,:) = [2.14, 0.0, 2.14] bas%lat(3,:) = [2.14, 2.14, 0.0] + call bas%set_atom_mask() !----------------------------------------------------------------------------- @@ -86,6 +87,7 @@ program test_edit_geom bas2%spec(2)%name = 'Ge' allocate(bas2%spec(2)%atom(bas2%spec(2)%num, 3)) bas2%spec(2)%atom(1, :) = [0.25, 0.25, 0.25] + call bas2%set_atom_mask() rtmp1 = get_min_dist_between_point_and_species( & bas2, & @@ -98,8 +100,8 @@ program test_edit_geom rtmp2 = modu(loc) if ( abs(rtmp1 - rtmp2) .gt. 1.E-6 ) then - write(0,*) 'get_min_dist_between_point_and_species failed' - success = .false. + write(0,*) 'get_min_dist_between_point_and_species failed' + success = .false. end if rtmp1 = get_min_dist_between_point_and_species( & @@ -111,10 +113,10 @@ program test_edit_geom loc = loc - ceiling(loc - 0.5) loc = matmul(loc, bas2%lat) rtmp2 = modu(loc) - + if ( abs(rtmp1 - rtmp2) .gt. 1.E-6 ) then - write(0,*) 'get_min_dist_between_point_and_species failed' - success = .false. + write(0,*) 'get_min_dist_between_point_and_species failed' + success = .false. end if @@ -122,9 +124,9 @@ program test_edit_geom ! Test get_dist_between_point_and_atom !----------------------------------------------------------------------------- rtmp1 = get_dist_between_point_and_atom( & - bas, & - loc=[0.9, 0.9, 0.9], & - atom=[1, 1] & + bas, & + loc=[0.9, 0.9, 0.9], & + atom=[1, 1] & ) loc = bas%spec(1)%atom(1,:3) - [0.9, 0.9, 0.9] loc = matmul(loc, bas%lat) @@ -135,15 +137,15 @@ program test_edit_geom success = .false. end if rtmp1 = get_dist_between_point_and_atom( & - bas, & - loc=[0.9, 0.9, 0.9], & - atom=[1, 2] & + bas, & + loc=[0.9, 0.9, 0.9], & + atom=[1, 2] & ) loc = bas%spec(1)%atom(2,:3) - [0.9, 0.9, 0.9] loc = matmul(loc, bas%lat) rtmp2 = modu(loc) if ( abs(rtmp1 - rtmp2) .gt. 1.E-6 ) then - write(*,*) rtmp1, rtmp2 + write(*,*) rtmp1, rtmp2 write(0,*) 'get_dist_between_point_and_atom failed' success = .false. end if @@ -160,4 +162,4 @@ program test_edit_geom stop 1 end if -end program test_edit_geom \ No newline at end of file +end program test_edit_geom diff --git a/test/test_distribs_container.f90 b/test/test_distribs_container.f90 index a28adea3..45aafea8 100644 --- a/test/test_distribs_container.f90 +++ b/test/test_distribs_container.f90 @@ -74,6 +74,8 @@ program test_distribs_container basis_mgo%energy = -20.0 call test_init_distribs_container(success) + call test_set_history_len(success) + call test_is_converged(success) call test_set_width(success) call test_set_sigma(success) call test_set_cutoff_min(success) @@ -115,11 +117,13 @@ subroutine test_init_distribs_container(success) class(distribs_container_type), allocatable :: distribs_container character(len=10) :: test_name + integer :: history_len integer, dimension(3) :: nbins real(real32), dimension(3) :: width, sigma, cutoff_min, cutoff_max ! Test case 1: Default initialisation distribs_container = distribs_container_type() + history_len = 0 nbins = [-1, -1, -1] width = [0.025_real32, pi/64._real32, pi/64._real32] sigma = [0.1_real32, 0.1_real32, 0.1_real32] @@ -128,6 +132,19 @@ subroutine test_init_distribs_container(success) test_name = "Default" do i = 1, 2 + call assert( & + distribs_container%history_len .eq. history_len, & + trim(test_name)//" history_len initialisation failed", & + success & + ) + if(history_len.gt.0)then + call assert( & + allocated( distribs_container%history_deltas) .and. & + size( distribs_container%history_deltas, 1) .eq. history_len, & + trim(test_name)//" history_deltas initialisation failed", & + success & + ) + end if call assert( & all( distribs_container%nbins .eq. nbins ), & trim(test_name)//" nbins initialisation failed", & @@ -160,12 +177,14 @@ subroutine test_init_distribs_container(success) if(i.eq.2) exit ! Test case 2: Custom initialisation + history_len = 15 nbins = [10, 20, 30] width = [0.05_real32, 0.1_real32, 0.15_real32] sigma = [0.2_real32, 0.3_real32, 0.4_real32] cutoff_min = [1.0_real32, 2.0_real32, 3.0_real32] cutoff_max = [5.0_real32, 6.0_real32, 7.0_real32] distribs_container = distribs_container_type( & + history_len=history_len, & nbins=nbins, & width=width, & sigma=sigma, & @@ -183,9 +202,63 @@ subroutine test_init_distribs_container(success) cutoff_max=cutoff_max & ) write(*,*) "Handled error: cutoff_min > cutoff_max" - + end subroutine test_init_distribs_container + subroutine test_set_history_len(success) + implicit none + logical, intent(inout) :: success + + type(distribs_container_type) :: distribs_container + integer :: history_len + + ! Initialise test data + history_len = 10 + + ! Call the subroutine to set the history length + call distribs_container%set_history_len(history_len) + + ! Check if the history length was set correctly + call assert( & + distribs_container%history_len .eq. history_len, & + "History length was not set correctly", & + success & + ) + + call assert( & + allocated(distribs_container%history_deltas) .and. & + size(distribs_container%history_deltas, 1) .eq. history_len, & + "History delta list was not allocated", & + success & + ) + + end subroutine test_set_history_len + + subroutine test_is_converged(success) + implicit none + logical, intent(inout) :: success + + type(distribs_container_type) :: distribs_container + + ! Call the subroutine to check if the system is converged + call distribs_container%set_history_len(10) + + ! Check if the system is converged + call assert( & + .not. distribs_container%is_converged( threshold = 1.E-2_real32 ), & + "System should not be converged on initialisation", & + success & + ) + + distribs_container%history_deltas(:) = 1.E-3_real32 + call assert( & + distribs_container%is_converged( threshold = 1.E-2_real32 ), & + "System should be converged", & + success & + ) + + end subroutine test_is_converged + subroutine test_set_width(success) implicit none logical, intent(inout) :: success @@ -295,7 +368,8 @@ subroutine test_set_radius_distance_tol(success) call assert( & all( & abs( & - distribs_container%radius_distance_tol - radius_distance_tol & + distribs_container%radius_distance_tol - & + radius_distance_tol & ) .lt. 1.E-6_real32 & ), & "Radius_distance_tol was not set correctly", & @@ -509,7 +583,7 @@ subroutine test_create(basis, success) "system not correctly deallocated", & success & ) - + end subroutine test_create subroutine test_update(basis, success) @@ -577,7 +651,7 @@ subroutine test_update(basis, success) "system not correctly deallocated", & success & ) - + end subroutine test_update subroutine test_add(basis, success) @@ -690,7 +764,7 @@ subroutine test_get_element_energies(basis, success) "Element energy is incorrect", & success & ) - + end subroutine test_get_element_energies subroutine test_get_element_energies_staticmem(basis, success) @@ -729,7 +803,7 @@ subroutine test_get_element_energies_staticmem(basis, success) "Element energy is incorrect", & success & ) - + end subroutine test_get_element_energies_staticmem subroutine test_set_bond_radii(basis, success) @@ -792,8 +866,8 @@ subroutine test_set_bond_radii(basis, success) "Bond radius was not set correctly", & success & ) - - + + end subroutine test_set_bond_radii @@ -806,11 +880,12 @@ subroutine test_get_bin(success) type(distribs_container_type) :: distribs_container distribs_container%nbins(1) = 10 + call distribs_container%set_num_bins() ! Check lower bound correct handling bin = distribs_container%get_bin(0._real32, 1) call assert( & - bin .eq. 0, & + bin .eq. 1, & "Bin is incorrect", & success & ) @@ -818,7 +893,7 @@ subroutine test_get_bin(success) ! Check upper bound correct handling bin = distribs_container%get_bin(100._real32, 1) call assert( & - bin .eq. 0, & + bin .eq. distribs_container%nbins(1), & "Bin is incorrect", & success & ) @@ -847,4 +922,4 @@ subroutine assert(condition, message, success) end if end subroutine assert -end program test_distribs_container \ No newline at end of file +end program test_distribs_container diff --git a/test/test_evaluator_BTO.f90 b/test/test_evaluator_BTO.f90 index 3d077605..c4c9dc9c 100644 --- a/test/test_evaluator_BTO.f90 +++ b/test/test_evaluator_BTO.f90 @@ -171,10 +171,8 @@ program test_evaluator_BTO atom_ignore_list(:,4) = [3, 6] atom_ignore_list(:,5) = [2, 2] - call basis_host%create_images( & - max_bondlength = max_bondlength, & - atom_ignore_list = atom_ignore_list & - ) + call basis_host%set_atom_mask( atom_ignore_list ) + call basis_host%create_images( max_bondlength = max_bondlength ) @@ -211,7 +209,6 @@ program test_evaluator_BTO basis_host, & [ 1, 2, 3 ], & [ generator%distributions%bond_info(:)%radius_covalent ], & - atom_ignore_list, & grid_offset = generator%grid_offset & ) do i = 1, 3 @@ -236,9 +233,7 @@ program test_evaluator_BTO write(unit,fmt) basis_host%spec(:)%name do is = 1, basis_host%nspec atom_loop: do ia = 1, basis_host%spec(is)%num - do i = 1, size(atom_ignore_list,2) - if( all(atom_ignore_list(:,i).eq.[is,ia]) ) cycle atom_loop - end do + if(.not.basis_host%spec(is)%atom_mask(ia)) cycle atom_loop write(unit,*) basis_host%spec(is)%atom(ia,:3) end do atom_loop end do @@ -264,7 +259,6 @@ program test_evaluator_BTO viability_grid(is,i) = evaluate_point( generator%distributions, & gridpoints(1:3,i), is, & basis_host, & - atom_ignore_list(:,ia:), & [ generator%distributions%bond_info(:)%radius_covalent ] & ) end do @@ -298,6 +292,7 @@ program test_evaluator_BTO viability_grid(atom_ignore_list(1,ia),best_loc) write(*,*) "Gridpoint: ", gridpoints(1:3,best_loc) end if + call basis_host%set_atom_mask( atom_ignore_list(:,ia:ia) ) call basis_host%update_images( & max_bondlength = max_bondlength, & is = atom_ignore_list(1,ia), ia = atom_ignore_list(2,ia) & diff --git a/test/test_evaluator_C.f90 b/test/test_evaluator_C.f90 index 2b0f6e0e..f619ab45 100644 --- a/test/test_evaluator_C.f90 +++ b/test/test_evaluator_C.f90 @@ -156,10 +156,8 @@ program test_evaluator_C basis_host%spec(1)%num - size(atom_ignore_list,2) + i end do - call basis_host%create_images( & - max_bondlength = max_bondlength, & - atom_ignore_list = atom_ignore_list & - ) + call basis_host%set_atom_mask( atom_ignore_list ) + call basis_host%create_images( max_bondlength = max_bondlength) generator%distributions%kBT = 0.2 @@ -195,7 +193,6 @@ program test_evaluator_C basis_host, & [ 1 ], & [ generator%distributions%bond_info(:)%radius_covalent ], & - atom_ignore_list, & grid_offset = generator%grid_offset & ) do i = 1, 3 @@ -220,9 +217,7 @@ program test_evaluator_C write(unit,fmt) basis_host%spec(:)%name do is = 1, basis_host%nspec atom_loop: do ia = 1, basis_host%spec(is)%num - do i = 1, size(atom_ignore_list,2) - if( all(atom_ignore_list(:,i).eq.[is,ia]) ) cycle atom_loop - end do + if(.not.basis_host%spec(is)%atom_mask(ia)) cycle atom_loop write(unit,*) basis_host%spec(is)%atom(ia,:3) end do atom_loop end do @@ -246,7 +241,6 @@ program test_evaluator_C do i = 1, size(gridpoints,dim=2) viability_grid(1,i) = evaluate_point( generator%distributions, & gridpoints(1:3,i), atom_ignore_list(1,ia), basis_host, & - atom_ignore_list(:,ia:), & [ generator%distributions%bond_info(:)%radius_covalent ] & ) end do @@ -268,6 +262,7 @@ program test_evaluator_C "Incorrect gridpoint found.", & success & ) + call basis_host%set_atom_mask( atom_ignore_list(:,ia:ia) ) call basis_host%update_images( & max_bondlength = max_bondlength, & is = 1, ia = atom_ignore_list(2,ia) & diff --git a/test/test_generator.f90 b/test/test_generator.f90 index 3ab0da96..34bcde9a 100644 --- a/test/test_generator.f90 +++ b/test/test_generator.f90 @@ -12,7 +12,7 @@ program test_generator character(len=100) :: filename type(raffle_generator_type) :: generator, generator2 class(raffle_generator_type), allocatable :: generator_var - type(basis_type) :: basis_host, basis_host_expected + type(basis_type) :: basis_host, basis_expected type(basis_type), dimension(1) :: database type(basis_type), dimension(:), allocatable :: structures, structures_store integer, dimension(3) :: grid @@ -144,34 +144,34 @@ program test_generator !----------------------------------------------------------------------------- - ! set up expected generated host structure - !----------------------------------------------------------------------------- - basis_host_expected%sysname = 'diamond+inserts' - basis_host_expected%nspec = 1 - allocate(basis_host_expected%spec(basis_host_expected%nspec)) - basis_host_expected%spec(1)%num = 16 - basis_host_expected%spec(1)%name = 'C' - basis_host_expected%natom = sum(basis_host_expected%spec(:)%num) - allocate(basis_host_expected%spec(1)%atom(basis_host_expected%spec(1)%num, 3)) - basis_host_expected%spec(1)%atom(1, :3) = [0.0, 0.0, 0.0] - basis_host_expected%spec(1)%atom(2, :3) = [0.5, 0.5, 0.0] - basis_host_expected%spec(1)%atom(3, :3) = [0.5, 0.0, 0.25] - basis_host_expected%spec(1)%atom(4, :3) = [0.0, 0.5, 0.25] - basis_host_expected%spec(1)%atom(5, :3) = [0.25, 0.25, 0.125] - basis_host_expected%spec(1)%atom(6, :3) = [0.75, 0.75, 0.125] - basis_host_expected%spec(1)%atom(7, :3) = [0.75, 0.25, 0.375] - basis_host_expected%spec(1)%atom(8, :3) = [0.25, 0.75, 0.375] - basis_host_expected%spec(1)%atom(9, :3) = [0.75, 0.25, 0.875] - basis_host_expected%spec(1)%atom(10, :3) = [0.75, 0.75, 0.625] - basis_host_expected%spec(1)%atom(11, :3) = [0.5, 0.0, 0.75] - basis_host_expected%spec(1)%atom(12, :3) = [0.25, 0.25, 0.625] - basis_host_expected%spec(1)%atom(13, :3) = [0.25, 0.75, 0.875] - basis_host_expected%spec(1)%atom(14, :3) = [0.5, 0.5, 0.5] - basis_host_expected%spec(1)%atom(15, :3) = [0.0, 0.5, 0.75] - basis_host_expected%spec(1)%atom(16, :3) = [0.0, 0.0, 0.5] - basis_host_expected%lat(1,:) = [3.560745109, 0.0, 0.0] - basis_host_expected%lat(2,:) = [0.0, 3.560745109, 0.0] - basis_host_expected%lat(3,:) = [0.0, 0.0, 7.121490218] + ! set up expected generated structure + !----------------------------------------------------------------------------- + basis_expected%sysname = 'diamond+inserts' + basis_expected%nspec = 1 + allocate(basis_expected%spec(basis_expected%nspec)) + basis_expected%spec(1)%num = 16 + basis_expected%spec(1)%name = 'C' + basis_expected%natom = sum(basis_expected%spec(:)%num) + allocate(basis_expected%spec(1)%atom(basis_expected%spec(1)%num, 3)) + basis_expected%spec(1)%atom(1, :3) = [0.0, 0.0, 0.0] + basis_expected%spec(1)%atom(2, :3) = [0.5, 0.5, 0.0] + basis_expected%spec(1)%atom(3, :3) = [0.5, 0.0, 0.25] + basis_expected%spec(1)%atom(4, :3) = [0.0, 0.5, 0.25] + basis_expected%spec(1)%atom(5, :3) = [0.25, 0.25, 0.125] + basis_expected%spec(1)%atom(6, :3) = [0.75, 0.75, 0.125] + basis_expected%spec(1)%atom(7, :3) = [0.75, 0.25, 0.375] + basis_expected%spec(1)%atom(8, :3) = [0.25, 0.75, 0.375] + basis_expected%spec(1)%atom(9, :3) = [0.75, 0.25, 0.875] + basis_expected%spec(1)%atom(10, :3) = [0.75, 0.75, 0.625] + basis_expected%spec(1)%atom(11, :3) = [0.5, 0.0, 0.75] + basis_expected%spec(1)%atom(12, :3) = [0.25, 0.25, 0.625] + basis_expected%spec(1)%atom(13, :3) = [0.25, 0.75, 0.875] + basis_expected%spec(1)%atom(14, :3) = [0.5, 0.5, 0.5] + basis_expected%spec(1)%atom(15, :3) = [0.0, 0.5, 0.75] + basis_expected%spec(1)%atom(16, :3) = [0.0, 0.0, 0.5] + basis_expected%lat(1,:) = [3.560745109, 0.0, 0.0] + basis_expected%lat(2,:) = [0.0, 3.560745109, 0.0] + basis_expected%lat(3,:) = [0.0, 0.0, 7.121490218] !----------------------------------------------------------------------------- @@ -293,9 +293,9 @@ program test_generator grid(2) = nint( 0.75 * generator%host%lat(2,2) / 0.2 ) grid(3) = nint( 0.5 * generator%host%lat(3,3) / 0.2 ) call assert( & - all( generator%grid .eq. grid ), & - 'Generator failed to handle grid_spacing with bounds', & - success & + all( generator%grid .eq. grid ), & + 'Generator failed to handle grid_spacing with bounds', & + success & ) call generator%reset_bounds() @@ -306,7 +306,7 @@ program test_generator ! set up generator !----------------------------------------------------------------------------- generator%distributions%kBT = 0.2 - call generator%set_grid( grid_spacing = 0.2, grid_offset = [0.0, 0.0, 0.0] ) + call generator%set_grid( grid_spacing = 0.15, grid_offset = [0.0, 0.0, 0.0] ) generator%distributions%radius_distance_tol = [1.5, 2.5, 3.0, 6.0] do i = 1, 3 tolerance(i) = 1._real32 / real(generator%grid(i),real32) / 2._real32 @@ -341,11 +341,11 @@ program test_generator !----------------------------------------------------------------------------- - ! compare the generated host structure + ! compare the generated structure !----------------------------------------------------------------------------- call assert(& - compare_bas(generator%structures(1), basis_host_expected, tolerance), & - 'Generated host structure does not match expected host structure', & + compare_bas(generator%structures(1), basis_expected, tolerance), & + 'Generated structure does not match expected structure', & success & ) diff --git a/test/test_geom_extd.f90 b/test/test_geom_extd.f90 index f3e4319f..5e7fab04 100644 --- a/test/test_geom_extd.f90 +++ b/test/test_geom_extd.f90 @@ -92,12 +92,10 @@ subroutine test_update_iamges(basis, success) call basis_copy%copy(basis) atom_ignore_list(:,1) = [1, 1] + call basis_copy%set_atom_mask( atom_ignore_list ) ! Create images - call basis_copy%create_images( & - max_bondlength = 0._real32, & - atom_ignore_list = atom_ignore_list & - ) + call basis_copy%create_images( max_bondlength = 0._real32 ) ! Check if the number of images is correct call assert( & diff --git a/test/test_geom_utils.f90 b/test/test_geom_utils.f90 index c9b9cffb..6e6bb2de 100644 --- a/test/test_geom_utils.f90 +++ b/test/test_geom_utils.f90 @@ -53,7 +53,7 @@ program test_geom_utils bas2%lat(2,:) = [2.14, 0.0, 2.14] bas2%lat(3,:) = [2.14, 2.14, 0.0] - + basis_merged = basis_merge(bas, bas2) if ( basis_merged%nspec .ne. 2 ) then @@ -92,7 +92,44 @@ program test_geom_utils basis_merged%spec(2)%name success = .false. end if + if( any(.not.basis_merged%spec(1)%atom_mask) ) then + write(0,*) & + 'basis_merge failed, atom mask for species 1 not all true' + success = .false. + end if + if( any(.not.basis_merged%spec(2)%atom_mask) ) then + write(0,*) & + 'basis_merge failed, atom mask for species 2 not all true' + success = .false. + end if + + basis_merged = basis_merge(bas, bas2, mask1 = .true., mask2 = .false.) + if( any(.not.basis_merged%spec(1)%atom_mask(:bas%spec(1)%num)) ) then + write(0,*) & + 'basis_merge failed, atom mask for basis 1 not all true' + success = .false. + end if + if( any(basis_merged%spec(1)%atom_mask(bas%spec(1)%num+1:)) .or. & + any(basis_merged%spec(2)%atom_mask) & + ) then + write(0,*) & + 'basis_merge failed, atom mask for basis 2 not all false' + success = .false. + end if + basis_merged = basis_merge(bas, bas2, mask1 = .false., mask2 = .true.) + if( any(basis_merged%spec(1)%atom_mask(:bas%spec(1)%num)) ) then + write(0,*) & + 'basis_merge failed, atom mask for basis 1 not all false' + success = .false. + end if + if( any(.not.basis_merged%spec(1)%atom_mask(bas%spec(1)%num+1:)) .or. & + any(.not.basis_merged%spec(2)%atom_mask) & + ) then + write(0,*) & + 'basis_merge failed, atom mask for basis 2 not all true' + success = .false. + end if !----------------------------------------------------------------------------- ! check for any failed tests @@ -105,4 +142,4 @@ program test_geom_utils stop 1 end if -end program test_geom_utils \ No newline at end of file +end program test_geom_utils diff --git a/test/test_place_methods.f90 b/test/test_place_methods.f90 index 10987526..b67ea1d4 100644 --- a/test/test_place_methods.f90 +++ b/test/test_place_methods.f90 @@ -97,10 +97,8 @@ program test_place_methods seed_arr = seed call random_seed(put=seed_arr) call basis_extd%copy(basis) - call basis_extd%create_images( & - max_bondlength = 6._real32, & - atom_ignore_list = atom_ignore_list & - ) + call basis_extd%set_atom_mask( atom_ignore_list ) + call basis_extd%create_images( max_bondlength = 6._real32 ) !----------------------------------------------------------------------------- @@ -117,7 +115,7 @@ program test_place_methods generator%distributions, & bounds, & basis_extd, & - atom_ignore_list, & + atom_ignore_list(1,1), & radius_list = [ 0.5_real32 ], & max_attempts = 1000, & viable = viable & @@ -140,7 +138,7 @@ program test_place_methods generator%distributions, & bounds, & basis_extd, & - atom_ignore_list, & + atom_ignore_list(1,1), & radius_list = [ 0.5_real32 ], & max_attempts = 1000, & step_size_fine = 0.1_real32, & @@ -167,7 +165,7 @@ program test_place_methods prior_species = 1, & bounds = bounds, & basis = basis_extd, & - atom_ignore_list = atom_ignore_list, & + species = atom_ignore_list(1,1), & radius_list = [ 0.5_real32 ], & max_attempts = 1000, & step_size_fine = 0.1_real32, & @@ -227,10 +225,8 @@ subroutine test_place_method_void(distributions, basis, success) ! Initialise basis call basis_copy%copy(basis) - call basis_copy%create_images( & - max_bondlength = 6._real32, & - atom_ignore_list = atom_ignore_list & - ) + call basis_copy%set_atom_mask( atom_ignore_list ) + call basis_copy%create_images( max_bondlength = 6._real32) !--------------------------------------------------------------------------- ! set up gridpoints @@ -242,16 +238,11 @@ subroutine test_place_method_void(distributions, basis, success) basis_copy, & [ 1 ], & [ distributions%bond_info(:)%radius_covalent ], & - atom_ignore_list, & grid_offset = grid_offset & ) ! Call the void subroutine - point = place_method_void( & - gridpoints, basis_copy, & - atom_ignore_list, & - viable & - ) + point = place_method_void( gridpoints, basis_copy, viable ) ! Check if viable call assert(viable, "No viable gridpoints found.", success) diff --git a/test/test_viability.f90 b/test/test_viability.f90 index 3a699cd1..c8130c4a 100644 --- a/test/test_viability.f90 +++ b/test/test_viability.f90 @@ -72,9 +72,9 @@ subroutine test_get_gridpoints_and_viability(basis, success) ! Initialise basis call basis_copy%copy(basis) + call basis_copy%set_atom_mask( atom_ignore_list ) call basis_copy%create_images( & - max_bondlength = distribs_container%cutoff_max(1), & - atom_ignore_list = atom_ignore_list & + max_bondlength = distribs_container%cutoff_max(1) & ) ! Initialise gvector container @@ -98,7 +98,6 @@ subroutine test_get_gridpoints_and_viability(basis, success) basis_copy, & [ 1 ], & radius_list, & - atom_ignore_list, & grid_offset & ) @@ -149,9 +148,9 @@ subroutine test_update_gridpoints_and_viability(basis, success) ! Initialise basis call basis_copy%copy(basis) + call basis_copy%set_atom_mask( atom_ignore_list ) call basis_copy%create_images( & - max_bondlength = distribs_container%cutoff_max(1), & - atom_ignore_list = atom_ignore_list & + max_bondlength = distribs_container%cutoff_max(1) & ) ! Initialise gvector container @@ -175,7 +174,6 @@ subroutine test_update_gridpoints_and_viability(basis, success) basis_copy, & [ 1 ], & radius_list, & - atom_ignore_list, & grid_offset & ) @@ -184,8 +182,7 @@ subroutine test_update_gridpoints_and_viability(basis, success) points, distribs_container, basis_copy, & [1], & [1,2], & - radius_list, & - atom_ignore_list & + radius_list & ) ! Check points exist @@ -211,8 +208,7 @@ subroutine test_update_gridpoints_and_viability(basis, success) points, distribs_container, basis_copy, & [1], & [1,2], & - radius_list, & - atom_ignore_list & + radius_list & ) ! Check all points have been removed diff --git a/tools/check_accuracy_Al.py b/tools/check_accuracy_Al.py index ea0dccfa..92182aed 100644 --- a/tools/check_accuracy_Al.py +++ b/tools/check_accuracy_Al.py @@ -7,53 +7,74 @@ ## load calculator -calculator = "CHGNet" -match calculator: - case "CHGNet": - from chgnet.model.dynamics import CHGNetCalculator - print("Initialising CHGNet calculator") - calc = CHGNetCalculator() - label = "CHGNet" - case "MACE": - from mace.calculators import mace_mp - print("Initialising MACE calculator") - calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu') - label = "MACE" +from chgnet.model.dynamics import CHGNetCalculator +print("Initialising CHGNet calculator") +chgnet = CHGNetCalculator() +from mace.calculators import mace_mp +print("Initialising MACE calculator") +calc_params = { 'model': "../example/python_pkg/mace-mpa-0-medium.model" } +mace = mace_mp(**calc_params) +# calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu') ## Read the database print("Reading database") database = read("../example/data/aluminium.xyz", index=":") -## Compare energy of isolated Al atom (MLPs should not do well with this test) -Al_reference = Atoms('Al', positions=[(0, 0, 0)], cell=[12,12,12], pbc=False) -Al_reference.calc = calc -Al_reference_energy_mlp = Al_reference.get_potential_energy() / len(Al_reference) +# get index of lowest energy structure +lowest_energy_index = np.argmin([ + atoms.get_potential_energy() if atoms.calc is not None else float('inf') + for atoms in database +]) +Al_energy_dft = database[lowest_energy_index].get_potential_energy() / len(database[lowest_energy_index]) +Al_ground_state = database[lowest_energy_index].copy() +Al_ground_state.calc = chgnet +Al_energy_chgnet = Al_ground_state.get_potential_energy() / len(Al_ground_state) +Al_ground_state.calc = mace +Al_energy_mace = Al_ground_state.get_potential_energy() / len(Al_ground_state) + +# Al_reference_energy_dft = -0.19810165 +# print("Al_reference_energy_mace: ", Al_reference_energy_mlp) +# print("Al_reference_energy_dft: ", Al_reference_energy_dft) -Al_reference_energy_dft = -0.19810165 -print("Al_reference_energy_mace: ", Al_reference_energy_mlp) -print("Al_reference_energy_dft: ", Al_reference_energy_dft) ## Calculate the energies energies_dft = [] -energies_mlp = [] +energies_mace = [] +energies_chgnet = [] +formation_energies_dft = [] +formation_energies_mace = [] +formation_energies_chgnet = [] for i, atoms in enumerate(database): if atoms.calc is None: database.remove(atoms) continue + formation_energy_dft = atoms.get_potential_energy() / len(atoms) - Al_energy_dft + formation_energies_dft.append(formation_energy_dft) energies_dft.append(atoms.get_potential_energy()/len(atoms)) - atoms.calc = calc - energies_mlp.append(atoms.get_potential_energy()/len(atoms)) + atoms.calc = chgnet + formation_energy_chgnet = atoms.get_potential_energy() / len(atoms) - Al_energy_chgnet + formation_energies_chgnet.append(formation_energy_chgnet) + energies_chgnet.append(atoms.get_potential_energy()/len(atoms)) + atoms.calc = mace + formation_energy_mace = atoms.get_potential_energy() / len(atoms) - Al_energy_mace + formation_energies_mace.append(formation_energy_mace) + energies_mace.append(atoms.get_potential_energy()/len(atoms)) import matplotlib.pyplot as plt ## Write energies to a file -with open("energies_comparison.txt", "w") as f: - f.write("# DFT_Energy_per_atom "+label+"_Energy_per_atom\n") - for dft_energy, mace_energy in zip(energies_dft, energies_mlp): - f.write(f"{dft_energy} {mace_energy}\n") +with open("Al_energies_comparison.txt", "w") as f: + f.write("# DFT_Energy_per_atom MACE-MPA-0_Energy_per_atom CHGNet_Energy_per_atom\n") + for dft_energy, mace_energy, chgnet_energy in zip(energies_dft, energies_mace, energies_chgnet): + f.write(f"{dft_energy} {mace_energy} {chgnet_energy}\n") + +with open("Al_formations_comparison.txt", "w") as f: + f.write("# DFT_Formation_energy_per_atom MACE-MPA-0_Formation_energy_per_atom CHGNet_Formation_energy_per_atom\n") + for dft_energy, mace_energy, chgnet_energy in zip(formation_energies_dft, formation_energies_mace, formation_energies_chgnet): + f.write(f"{dft_energy} {mace_energy} {chgnet_energy}\n") -## Plotting the energies +## Plot the energies plt.figure(figsize=(10, 6)) -plt.scatter(energies_dft, energies_mlp, c='blue', marker='o', label=label+' vs DFT') +plt.scatter(energies_dft, energies_mace, c='blue', marker='o', label='MLIP vs DFT') plt.show() \ No newline at end of file diff --git a/tools/check_accuracy_C-Li.py b/tools/check_accuracy_C-Li.py new file mode 100644 index 00000000..b17cffa7 --- /dev/null +++ b/tools/check_accuracy_C-Li.py @@ -0,0 +1,65 @@ +import os +import numpy as np + +## import ASE (Atomic Simulation Environment) modules +from ase import Atoms +from ase.io import read, write + + +## load calculator +calculator = "MACE" +match calculator: + case "CHGNet": + from chgnet.model.dynamics import CHGNetCalculator + print("Initialising CHGNet calculator") + calc = CHGNetCalculator() + label = "CHGNet" + case "MACE": + from mace.calculators import mace_mp + print("Initialising MACE calculator") + calc_params = { 'model': "../example/python_pkg/Si-Ge_learn/DRAFFLE/mace-mpa-0-medium.model" } + calc = mace_mp(**calc_params) + # calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu') + label = "MACE" + +from ase.build import bulk +Li = bulk("Li") +Li.calc = calc +print("Energy of Li:", Li.get_potential_energy() / len(Li)) + +## Read the database +print("Reading database") +database = read("../../../../DBig_database/Li-Carbon.xyz", index=":") +# database = read("../example/data/carbon.xyz", index=":") + +C_host = database[0] +C_host.calc = calc +print("Energy of C_host:", C_host.get_potential_energy()) + +## Calculate the energies +energies_dft = [] +energies_mlp = [] +for i, atoms in enumerate(database): + if atoms.calc is None: + database.remove(atoms) + continue + energies_dft.append(atoms.get_potential_energy()/len(atoms)) + atoms.calc = calc + energies_mlp.append(atoms.get_potential_energy()/len(atoms)) + # if energies_mlp[-1] - energies_dft[-1] > 3e-1 and energies_mlp[-1] < -7.9: + # print(f"Energy difference for structure {i} is {energies_mlp[-1] - energies_dft[-1]}, energy_mace: {energies_mlp[-1]}") + # view(atoms) + + +import matplotlib.pyplot as plt + +## Write energies to a file +with open("Li-C_energies_comparison.txt", "w") as f: + f.write("# DFT_Energy_per_atom "+label+"_Energy_per_atom\n") + for dft_energy, mace_energy in zip(energies_dft, energies_mlp): + f.write(f"{dft_energy} {mace_energy}\n") + +## Plot the energies +plt.figure(figsize=(10, 6)) +plt.scatter(energies_dft, energies_mlp, c='blue', marker='o', label=label+' vs DFT') +plt.show() \ No newline at end of file diff --git a/tools/check_accuracy_C.py b/tools/check_accuracy_C.py index 6db5eb89..87ac102a 100644 --- a/tools/check_accuracy_C.py +++ b/tools/check_accuracy_C.py @@ -7,47 +7,70 @@ ## load calculator -calculator = "CHGNet" -match calculator: - case "CHGNet": - from chgnet.model.dynamics import CHGNetCalculator - print("Initialising CHGNet calculator") - calc = CHGNetCalculator() - label = "CHGNet" - case "MACE": - from mace.calculators import mace_mp - print("Initialising MACE calculator") - calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu') - label = "MACE" +from chgnet.model.dynamics import CHGNetCalculator +print("Initialising CHGNet calculator") +chgnet = CHGNetCalculator() +from mace.calculators import mace_mp +print("Initialising MACE calculator") +calc_params = { 'model': "../example/python_pkg/mace-mpa-0-medium.model" } +mace = mace_mp(**calc_params) +# calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu') ## Read the database print("Reading database") database = read("../example/data/carbon.xyz", index=":") +# get index of lowest energy structure +lowest_energy_index = np.argmin([ + atoms.get_potential_energy() if atoms.calc is not None else float('inf') + for atoms in database +]) +C_energy_dft = database[lowest_energy_index].get_potential_energy() / len(database[lowest_energy_index]) +C_ground_state = database[lowest_energy_index].copy() +C_ground_state.calc = chgnet +C_energy_chgnet = C_ground_state.get_potential_energy() / len(C_ground_state) +C_ground_state.calc = mace +C_energy_mace = C_ground_state.get_potential_energy() / len(C_ground_state) + + ## Calculate the energies energies_dft = [] -energies_mlp = [] +energies_mace = [] +energies_chgnet = [] +formation_energies_dft = [] +formation_energies_mace = [] +formation_energies_chgnet = [] for i, atoms in enumerate(database): if atoms.calc is None: database.remove(atoms) continue + formation_energy_dft = atoms.get_potential_energy() / len(atoms) - C_energy_dft + formation_energies_dft.append(formation_energy_dft) energies_dft.append(atoms.get_potential_energy()/len(atoms)) - atoms.calc = calc - energies_mlp.append(atoms.get_potential_energy()/len(atoms)) - # if energies_mlp[-1] - energies_dft[-1] > 3e-1 and energies_mlp[-1] < -7.9: - # print(f"Energy difference for structure {i} is {energies_mlp[-1] - energies_dft[-1]}, energy_mace: {energies_mlp[-1]}") - # view(atoms) + atoms.calc = chgnet + formation_energy_chgnet = atoms.get_potential_energy() / len(atoms) - C_energy_chgnet + formation_energies_chgnet.append(formation_energy_chgnet) + energies_chgnet.append(atoms.get_potential_energy()/len(atoms)) + atoms.calc = mace + formation_energy_mace = atoms.get_potential_energy() / len(atoms) - C_energy_mace + formation_energies_mace.append(formation_energy_mace) + energies_mace.append(atoms.get_potential_energy()/len(atoms)) import matplotlib.pyplot as plt ## Write energies to a file with open("C_energies_comparison.txt", "w") as f: - f.write("# DFT_Energy_per_atom "+label+"_Energy_per_atom\n") - for dft_energy, mace_energy in zip(energies_dft, energies_mlp): - f.write(f"{dft_energy} {mace_energy}\n") + f.write("# DFT_Energy_per_atom MACE-MPA-0_Energy_per_atom CHGNet_Energy_per_atom\n") + for dft_energy, mace_energy, chgnet_energy in zip(energies_dft, energies_mace, energies_chgnet): + f.write(f"{dft_energy} {mace_energy} {chgnet_energy}\n") + +with open("C_formations_comparison.txt", "w") as f: + f.write("# DFT_Formation_energy_per_atom MACE-MPA-0_Formation_energy_per_atom CHGNet_Formation_energy_per_atom\n") + for dft_energy, mace_energy, chgnet_energy in zip(formation_energies_dft, formation_energies_mace, formation_energies_chgnet): + f.write(f"{dft_energy} {mace_energy} {chgnet_energy}\n") ## Plot the energies plt.figure(figsize=(10, 6)) -plt.scatter(energies_dft, energies_mlp, c='blue', marker='o', label=label+' vs DFT') +plt.scatter(energies_dft, energies_mace, c='blue', marker='o', label='MLIP vs DFT') plt.show() \ No newline at end of file diff --git a/tools/check_accuracy_MoS2.py b/tools/check_accuracy_MoS2.py new file mode 100644 index 00000000..e404902d --- /dev/null +++ b/tools/check_accuracy_MoS2.py @@ -0,0 +1,79 @@ +import os +import numpy as np +from pathlib import Path + +script_dir = Path(__file__).resolve().parent + +## import ASE (Atomic Simulation Environment) modules +from ase import Atoms +from ase.io import read, write + + +## load calculator +from chgnet.model.dynamics import CHGNetCalculator +print("Initialising CHGNet calculator") +chgnet = CHGNetCalculator() +from mace.calculators import mace_mp +print("Initialising MACE calculator") +calc_params = { 'model': "../example/python_pkg/mace-mpa-0-medium.model" } +mace = mace_mp(**calc_params) +# calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu') + +## Read the database +print("Reading database") +database = read("../example/data/MoS2_vasp.xyz", index=":") + +# get index of lowest energy structure +lowest_energy_index = np.argmin([ + atoms.get_potential_energy() if atoms.calc is not None else float('inf') + for atoms in database +]) +MoS2_energy_dft = database[lowest_energy_index].get_potential_energy() / len(database[lowest_energy_index]) +MoS2_ground_state = database[lowest_energy_index].copy() +MoS2_ground_state.calc = chgnet +MoS2_energy_chgnet = MoS2_ground_state.get_potential_energy() / len(MoS2_ground_state) +MoS2_ground_state.calc = mace +MoS2_energy_mace = MoS2_ground_state.get_potential_energy() / len(MoS2_ground_state) + + +## Calculate the energies +energies_dft = [] +energies_mace = [] +energies_chgnet = [] +formation_energies_dft = [] +formation_energies_mace = [] +formation_energies_chgnet = [] +for i, atoms in enumerate(database): + if atoms.calc is None: + database.remove(atoms) + continue + formation_energy_dft = atoms.get_potential_energy() / len(atoms) - MoS2_energy_dft + formation_energies_dft.append(formation_energy_dft) + energies_dft.append(atoms.get_potential_energy()/len(atoms)) + atoms.calc = chgnet + formation_energy_chgnet = atoms.get_potential_energy() / len(atoms) - MoS2_energy_chgnet + formation_energies_chgnet.append(formation_energy_chgnet) + energies_chgnet.append(atoms.get_potential_energy()/len(atoms)) + atoms.calc = mace + formation_energy_mace = atoms.get_potential_energy() / len(atoms) - MoS2_energy_mace + formation_energies_mace.append(formation_energy_mace) + energies_mace.append(atoms.get_potential_energy()/len(atoms)) + + +import matplotlib.pyplot as plt + +## Write energies to a file +with open("MoS2_energies_comparison.txt", "w") as f: + f.write("# DFT_Energy_per_atom MACE-MPA-0_Energy_per_atom CHGNet_Energy_per_atom\n") + for dft_energy, mace_energy, chgnet_energy in zip(energies_dft, energies_mace, energies_chgnet): + f.write(f"{dft_energy} {mace_energy} {chgnet_energy}\n") + +with open("MoS2_formations_comparison.txt", "w") as f: + f.write("# DFT_Formation_energy_per_atom MACE-MPA-0_Formation_energy_per_atom CHGNet_Formation_energy_per_atom\n") + for dft_energy, mace_energy, chgnet_energy in zip(formation_energies_dft, formation_energies_mace, formation_energies_chgnet): + f.write(f"{dft_energy} {mace_energy} {chgnet_energy}\n") + +## Plot the energies +plt.figure(figsize=(10, 6)) +plt.scatter(energies_dft, energies_mace, c='blue', marker='o', label='MLIP vs DFT') +plt.show() \ No newline at end of file diff --git a/tools/check_accuracy_ScS2-Li.py b/tools/check_accuracy_ScS2-Li.py index 957f910e..1e7fa60d 100644 --- a/tools/check_accuracy_ScS2-Li.py +++ b/tools/check_accuracy_ScS2-Li.py @@ -1,62 +1,104 @@ import os import numpy as np +from pathlib import Path + +script_dir = Path(__file__).resolve().parent ## import ASE (Atomic Simulation Environment) modules from ase import Atoms +from ase.optimize import BFGS +from ase.filters import FrechetCellFilter +from ase.constraints import FixAtoms from ase.io import read, write from ase.calculators.singlepoint import SinglePointCalculator ## load calculator -calculator = "CHGNet" -match calculator: - case "CHGNet": - from chgnet.model.dynamics import CHGNetCalculator - print("Initialising CHGNet calculator") - calc = CHGNetCalculator() - label = "CHGNet" - case "MACE": - from mace.calculators import mace_mp - print("Initialising MACE calculator") - calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu') - label = "MACE" +from chgnet.model.dynamics import CHGNetCalculator +print("Initialising CHGNet calculator") +chgnet = CHGNetCalculator() +from mace.calculators import mace_mp +print("Initialising MACE calculator") +calc_params = { 'model': "../example/python_pkg/mace-mpa-0-medium.model" } +mace = mace_mp(**calc_params) +# calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu') + ## Read the database print("Reading database") database = read("../example/data/ScS2-Li.xyz", index=":") +lowest_energy_index = -1 +lowest_energy = float('inf') +# Get the lowest energy structure with just the stoichiometry ScS2 +for atoms in database: + if atoms.calc is None: + continue + if atoms.get_chemical_formula(empirical=True) == "ScS2" or "S2Sc": + n_Sc = atoms.get_atomic_numbers().tolist().count(21) + energy = atoms.get_potential_energy() / n_Sc + if energy < lowest_energy: + lowest_energy = energy + lowest_energy_index = database.index(atoms) + print(f"Found ScS2 structure with energy {energy} at index {lowest_energy_index}") + + if atoms.get_chemical_formula(empirical=True) == "Li": + print(f"Found Li structure at index {database.index(atoms)}") + +n_Sc = database[lowest_energy_index].get_atomic_numbers().tolist().count(21) +Li = read( script_dir / "../example/python_pkg/ScS2-Li_learn/Li.xyz", index=0 ) +Li_energy_dft = Li.get_potential_energy() / len(Li) # Li_AE_GW POT +ScS2_energy_dft = database[lowest_energy_index].get_potential_energy() / n_Sc +ScS2_ground_state = database[lowest_energy_index].copy() + +Li_chgnet = Li.copy() +Li_chgnet.calc = chgnet +Li_chgnet.set_constraint(FixAtoms(mask=[True for atom in Li_chgnet])) +ecf = FrechetCellFilter(Li_chgnet) +# structurally optimized Li structure +opt = BFGS(ecf) +opt.run(fmax=0.02) +Li.calc = chgnet +Li_energy_chgnet = Li_chgnet.get_potential_energy() / len(Li_chgnet) + +Li_mace = Li.copy() +Li_mace.calc = mace +Li_mace.set_constraint(FixAtoms(mask=[True for atom in Li_mace])) +ecf = FrechetCellFilter(Li_mace) +# structurally optimized Li structure +opt = BFGS(ecf) +opt.run(fmax=0.02) +Li_energy_mace = Li_mace.get_potential_energy() / len(Li_mace) +ScS2_ground_state.calc = chgnet +ScS2_energy_chgnet = ScS2_ground_state.get_potential_energy() / n_Sc +ScS2_ground_state.calc = mace +ScS2_energy_mace = ScS2_ground_state.get_potential_energy() / n_Sc ## Calculate the energies -energies_dft = [] -energies_mlp = [] -output_atoms = [] +formation_energies_dft = [] +formation_energies_mace = [] +formation_energies_chgnet = [] for i, atoms in enumerate(database): if atoms.calc is None: database.remove(atoms) continue + if not atoms.get_chemical_formula(empirical=True) == "LiS2Sc": + continue + # get number of Li atoms in the structure + n_Li = atoms.get_atomic_numbers().tolist().count(3) + # get number of Sc atoms in the structure + n_Sc = atoms.get_atomic_numbers().tolist().count(21) + formation_energy_dft = ( atoms.get_potential_energy() - n_Li * Li_energy_dft - n_Sc * ScS2_energy_dft ) / n_Sc / n_Li + formation_energies_dft.append(formation_energy_dft) + atoms.calc = chgnet + formation_energy_chgnet = ( atoms.get_potential_energy() - n_Li * Li_energy_chgnet - n_Sc * ScS2_energy_chgnet ) / n_Sc / n_Li + formation_energies_chgnet.append(formation_energy_chgnet) + atoms.calc = mace + formation_energy_mace = ( atoms.get_potential_energy() - n_Li * Li_energy_mace - n_Sc * ScS2_energy_mace ) / n_Sc / n_Li + formation_energies_mace.append(formation_energy_mace) - energies_dft.append(atoms.get_potential_energy()/len(atoms)) - atoms.calc = calc - energies_mlp.append(atoms.get_potential_energy()/len(atoms)) - # if energies_mlp[-1] - energies_dft[-1] > 3e-1 and energies_mlp[-1] < -7.9: - # print(f"Energy difference for structure {i} is {energies_mlp[-1] - energies_dft[-1]}, energy_mace: {energies_mlp[-1]}") - # view(atoms) - output_atoms.append(atoms) - output_atoms[-1].calc = SinglePointCalculator( - atoms, - energy=atoms.get_potential_energy(), - forces=atoms.get_forces() - ) - - -import matplotlib.pyplot as plt ## Write energies to a file -with open("ScS2-Li_energies_comparison.txt", "w") as f: - f.write("# DFT_Energy_per_atom "+label+"_Energy_per_atom\n") - for dft_energy, mace_energy in zip(energies_dft, energies_mlp): - f.write(f"{dft_energy} {mace_energy}\n") - -## Plot the energies -plt.figure(figsize=(10, 6)) -plt.scatter(energies_dft, energies_mlp, c='blue', marker='o', label=label+' vs DFT') -plt.show() +with open("ScS2-Li_formations_comparison.txt", "w") as f: + f.write("# DFT_Formation_energy_per_atom MACE-MPA-0_Formation_energy_per_atom CHGNet_Formation_energy_per_atom\n") + for dft_energy, mace_energy, chgnet_energy in zip(formation_energies_dft, formation_energies_mace, formation_energies_chgnet): + f.write(f"{dft_energy} {mace_energy} {chgnet_energy}\n") diff --git a/tools/check_accuracy_Si-Ge.py b/tools/check_accuracy_Si-Ge.py index 1c6c777e..5da998ae 100644 --- a/tools/check_accuracy_Si-Ge.py +++ b/tools/check_accuracy_Si-Ge.py @@ -8,42 +8,47 @@ ## load calculator -calculator = "MACE" -match calculator: - case "CHGNet": - from chgnet.model.dynamics import CHGNetCalculator - print("Initialising CHGNet calculator") - calc = CHGNetCalculator() - label = "CHGNet" - case "MACE": - from mace.calculators import mace_mp - print("Initialising MACE calculator") - calc_params = { 'model': "../example/python_pkg/Si-Ge_learn/DRAFFLE/mace-mpa-0-medium.model" } - calc = mace_mp(**calc_params) - # calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu') - label = "MACE-MPA-0" +from chgnet.model.dynamics import CHGNetCalculator +print("Initialising CHGNet calculator") +chgnet = CHGNetCalculator() +from mace.calculators import mace_mp +print("Initialising MACE calculator") +calc_params = { 'model': "../example/python_pkg/mace-mpa-0-medium.model" } +mace = mace_mp(**calc_params) +# calc = mace_mp(model="medium", dispersion=False, default_dtype="float32", device='cpu') ## Read the database print("Reading database") database = read("../example/data/Si-Ge.xyz", index=":") +database.extend(read("../example/data/Si-Ge_interfaces_vasp.xyz", index=":")) Si_energy_dft = -10.644538 / 2 # Si POT Ge_energy_dft = -8.7301811 / 2 # Ge POT + Si_bulk = bulk("Si") -Si_bulk.calc = calc -Si_energy_mlp = Si_bulk.get_potential_energy() / len(Si_bulk) +Si_bulk.calc = chgnet +Si_energy_chgnet = Si_bulk.get_potential_energy() / len(Si_bulk) Ge_bulk = bulk("Ge") -Ge_bulk.calc = calc -Ge_energy_mlp = Ge_bulk.get_potential_energy() / len(Ge_bulk) +Ge_bulk.calc = chgnet +Ge_energy_chgnet = Ge_bulk.get_potential_energy() / len(Ge_bulk) + +Si_bulk = bulk("Si") +Si_bulk.calc = mace +Si_energy_mace = Si_bulk.get_potential_energy() / len(Si_bulk) +Ge_bulk = bulk("Ge") +Ge_bulk.calc = mace +Ge_energy_mace = Ge_bulk.get_potential_energy() / len(Ge_bulk) Si_energy_GPAW = -5.395989432338489 Ge_energy_GPAW = -4.499373544346001 ## Calculate the energies energies_dft = [] -energies_mlp = [] +energies_chgnet = [] +energies_mace = [] formation_energies_dft = [] -formation_energies_mlp = [] +formation_energies_chgnet = [] +formation_energies_mace = [] for i, atoms in enumerate(database): if atoms.calc is None: database.remove(atoms) @@ -60,60 +65,65 @@ formation_energy_dft = ( atoms.get_potential_energy() - n_Si * Si_energy_dft - n_Ge * Ge_energy_dft ) / len(atoms) formation_energies_dft.append(formation_energy_dft) energies_dft.append(atoms.get_potential_energy()/len(atoms)) - atoms.calc = calc - formation_energy_mlp = ( atoms.get_potential_energy() - n_Si * Si_energy_mlp - n_Ge * Ge_energy_mlp ) / len(atoms) - formation_energies_mlp.append(formation_energy_mlp) - energies_mlp.append(atoms.get_potential_energy()/len(atoms)) - print(n_Si, n_Ge, formation_energy_dft, formation_energy_mlp, atoms.get_potential_energy()/len(atoms)) + atoms.calc = chgnet + formation_energy_chgnet = ( atoms.get_potential_energy() - n_Si * Si_energy_chgnet - n_Ge * Ge_energy_chgnet ) / len(atoms) + formation_energies_chgnet.append(formation_energy_chgnet) + atoms.calc = mace + energies_chgnet.append(atoms.get_potential_energy()/len(atoms)) + formation_energy_mace = ( atoms.get_potential_energy() - n_Si * Si_energy_mace - n_Ge * Ge_energy_mace ) / len(atoms) + energies_mace.append(atoms.get_potential_energy()/len(atoms)) + formation_energies_mace.append(formation_energy_mace) + print(n_Si, n_Ge, formation_energy_dft, formation_energy_chgnet, formation_energy_mace) # if energies_mlp[-1] - energies_dft[-1] > 3e-1 and energies_mlp[-1] < -7.9: # print(f"Energy difference for structure {i} is {energies_mlp[-1] - energies_dft[-1]}, energy_mace: {energies_mlp[-1]}") # view(atoms) -database_gpaw = read("../example/data/Si-Ge_gpaw.xyz", index=":") -energies_gpaw = [] -energies_mlp_gpaw = [] -formation_energies_gpaw = [] -formation_energies_mlp_gpaw = [] -for i, atoms in enumerate(database_gpaw): - if atoms.calc is None: - database_gpaw.remove(atoms) - continue - # get number of Si atoms in the structure - n_Si = atoms.get_atomic_numbers().tolist().count(14) - n_Ge = atoms.get_atomic_numbers().tolist().count(32) - formation_energy_gpaw = ( atoms.get_potential_energy() - n_Si * Si_energy_GPAW - n_Ge * Ge_energy_GPAW ) / len(atoms) - formation_energies_gpaw.append(formation_energy_gpaw) - energies_gpaw.append(atoms.get_potential_energy()/len(atoms)) - atoms.calc = calc - formation_energy_mlp_gpaw = ( atoms.get_potential_energy() - n_Si * Si_energy_mlp - n_Ge * Ge_energy_mlp ) / len(atoms) - formation_energies_mlp_gpaw.append(formation_energy_mlp_gpaw) - energies_mlp_gpaw.append(atoms.get_potential_energy()/len(atoms)) - print(n_Si, n_Ge, formation_energy_gpaw, formation_energy_mlp_gpaw, atoms.get_potential_energy()/len(atoms)) +# database_gpaw = read("../example/data/Si-Ge_interfaces_gpaw.xyz", index=":") +# energies_gpaw = [] +# energies_mlp_gpaw = [] +# formation_energies_gpaw = [] +# formation_energies_mlp_gpaw = [] +# for i, atoms in enumerate(database_gpaw): +# if atoms.calc is None: +# database_gpaw.remove(atoms) +# continue +# # get number of Si atoms in the structure +# n_Si = atoms.get_atomic_numbers().tolist().count(14) +# n_Ge = atoms.get_atomic_numbers().tolist().count(32) +# formation_energy_gpaw = ( atoms.get_potential_energy() - n_Si * Si_energy_GPAW - n_Ge * Ge_energy_GPAW ) / len(atoms) +# formation_energies_gpaw.append(formation_energy_gpaw) +# energies_gpaw.append(atoms.get_potential_energy()/len(atoms)) +# atoms.calc = calc +# formation_energy_mlp_gpaw = ( atoms.get_potential_energy() - n_Si * Si_energy_mlp - n_Ge * Ge_energy_mlp ) / len(atoms) +# formation_energies_mlp_gpaw.append(formation_energy_mlp_gpaw) +# energies_mlp_gpaw.append(atoms.get_potential_energy()/len(atoms)) +# print(n_Si, n_Ge, formation_energy_gpaw, formation_energy_mlp_gpaw, atoms.get_potential_energy()/len(atoms)) import matplotlib.pyplot as plt ## Write energies to a file with open("Si-Ge_energies_comparison.txt", "w") as f: - f.write("# DFT_Energy_per_atom "+label+"_Energy_per_atom\n") - for dft_energy, mace_energy in zip(energies_dft, energies_mlp): - f.write(f"{dft_energy} {mace_energy}\n") - for dft_energy, mace_energy in zip(energies_gpaw, energies_mlp_gpaw): - f.write(f"{dft_energy} {mace_energy}\n") + f.write("# DFT_Energy_per_atom MACE-MPA-0_Energy_per_atom CHGNet_Energy_per_atom\n") + for dft_energy, mace_energy, chgnet_energy in zip(energies_dft, energies_mace, energies_chgnet): + f.write(f"{dft_energy} {mace_energy} {chgnet_energy}\n") + # for dft_energy, mace_energy in zip(energies_gpaw, energies_mlp_gpaw): + # f.write(f"{dft_energy} {mace_energy}\n") with open("Si-Ge_formations_comparison.txt", "w") as f: - f.write("# DFT_Formation_energy_per_atom "+label+"_Formation_energy_per_atom\n") - for dft_energy, mace_energy in zip(formation_energies_dft, formation_energies_mlp): - f.write(f"{dft_energy} {mace_energy}\n") - for dft_energy, mace_energy in zip(formation_energies_gpaw, formation_energies_mlp_gpaw): - f.write(f"{dft_energy} {mace_energy}\n") + f.write("# DFT_Formation_energy_per_atom MACE-MPA-0_Formation_energy_per_atom CHGNet_Formation_energy_per_atom\n") + for dft_energy, mace_energy, chgnet_energy in zip(formation_energies_dft, formation_energies_mace, formation_energies_chgnet): + f.write(f"{dft_energy} {mace_energy} {chgnet_energy}\n") + # for dft_energy, mace_energy in zip(formation_energies_gpaw, formation_energies_mlp_gpaw): + # f.write(f"{dft_energy} {mace_energy}\n") ## Plotting the energies plt.figure(figsize=(10, 6)) # plt.scatter(energies_dft, energies_mlp, c='blue', marker='o', label=label+' vs DFT') -plt.scatter(formation_energies_dft, formation_energies_mlp, c='blue', marker='o', label=label+' vs DFT') +plt.scatter(formation_energies_dft, formation_energies_mace, c='red', marker='o', label='MACE-MPA-0 vs DFT') +plt.scatter(formation_energies_dft, formation_energies_chgnet, c='blue', marker='o', label='CHGNet vs DFT') plt.plot([min(formation_energies_dft), max(formation_energies_dft)], [min(formation_energies_dft), max(formation_energies_dft)], 'k--', label='x = y') plt.xlabel('DFT Energy (eV/atom)') -plt.ylabel(label + ' Energy (eV/atom)') +plt.ylabel('MLIP Formation Energy (eV/atom)') plt.legend() plt.show() diff --git a/tools/plot_formation_energies.ipynb b/tools/plot_formation_energies.ipynb new file mode 100644 index 00000000..dd85c303 --- /dev/null +++ b/tools/plot_formation_energies.ipynb @@ -0,0 +1,166 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": null, + "id": "2ec6fb4b", + "metadata": {}, + "outputs": [], + "source": [ + "import matplotlib.pyplot as plt\n", + "%matplotlib inline\n", + "\n", + "from matplotlib.ticker import (MultipleLocator, AutoMinorLocator)\n", + "## Set up the plotting environment\n", + "# matplotlib.rcParams.update(matplotlib.rcParamsDefault)\n", + "plt.rc('text', usetex=True)\n", + "plt.rc('font', family='cmr10', size=12)\n", + "plt.rcParams[\"axes.formatter.use_mathtext\"] = True" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "775c730a", + "metadata": {}, + "outputs": [], + "source": [ + "system = 'ScS2-Li'\n", + "filename = system+'_formations_comparison.txt'" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "29be7a85", + "metadata": {}, + "outputs": [], + "source": [ + "# read data from file\n", + "# format is:\n", + "# # LABEL1 LABEL2 LABEL3\n", + "# 0.0 0.1 0.2\n", + "import pandas as pd\n", + "# first line is a comment with labels\n", + "data = pd.read_csv(filename, delim_whitespace=True, comment='#', skiprows=0, header=None)\n", + "# first row is the labels\n", + "labels = 'PBE', 'MACE-MPA-0', 'CHGNet'\n", + "data.columns = labels\n", + "# plot the data" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "d0b5ab0f", + "metadata": {}, + "outputs": [], + "source": [ + "# view all rows in notebook\n", + "pd.set_option('display.max_rows', 10)\n", + "data" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "4fae776b", + "metadata": {}, + "outputs": [], + "source": [ + "plt.figure(figsize=(6, 6))\n", + "# add x=y line\n", + "plt.scatter(data[labels[0]], data[labels[1]], s=100, edgecolor='black', facecolor=[150/255, 150/255, 225/255], alpha=0.8, linewidth=1, label=labels[1])#, markersize=10)\n", + "plt.scatter(data[labels[0]], data[labels[2]], s=100, edgecolor='black', facecolor=[0, 100/255, 0], alpha=0.8, linewidth=1, label=labels[2])\n", + "plt.plot([-1, 10], [-1, 10], color='black', linestyle='--', linewidth=1, label='$E_\\mathrm{PBE} = E_\\mathrm{MLIP}$')\n", + "plt.xlabel('PBE formation energy (eV/atom)', fontsize=20)\n", + "plt.ylabel('MLIP formation energy (eV/atom)', fontsize=20)\n", + "\n", + "# have the ticks point intwards and on both sides\n", + "plt.tick_params(axis='both', which='major', direction='in', length=10, width=1)\n", + "plt.tick_params(axis='both', which='minor', direction='in', length=5, width=1)\n", + "plt.tick_params(axis='x', which='both', bottom=True, top=True)\n", + "plt.tick_params(axis='y', which='both', left=True, right=True)\n", + "# increase fontsize of tick labels\n", + "plt.tick_params(axis='both', which='major', labelsize=16)\n", + "\n", + "# limits\n", + "if system == 'C':\n", + " plt.xlim(-0.4, 7.0)\n", + " plt.ylim(-0.4, 7.0)\n", + " plt.gca().xaxis.set_major_locator(MultipleLocator(2))\n", + " plt.gca().yaxis.set_major_locator(MultipleLocator(2))\n", + " plt.gca().xaxis.set_minor_locator(AutoMinorLocator(2))\n", + " plt.gca().yaxis.set_minor_locator(AutoMinorLocator(2))\n", + "elif system == 'Al':\n", + " plt.xlim(-0.2, 4.0)\n", + " plt.ylim(-0.2, 4.0)\n", + " plt.gca().xaxis.set_major_locator(MultipleLocator(2))\n", + " plt.gca().yaxis.set_major_locator(MultipleLocator(2))\n", + " plt.gca().xaxis.set_minor_locator(AutoMinorLocator(2))\n", + " plt.gca().yaxis.set_minor_locator(AutoMinorLocator(2))\n", + "elif system == 'MoS2':\n", + " plt.xlim(-0.2, 1.2)\n", + " plt.ylim(-0.2, 1.2)\n", + " plt.gca().xaxis.set_major_locator(MultipleLocator(0.5))\n", + " plt.gca().yaxis.set_major_locator(MultipleLocator(0.5))\n", + " plt.gca().xaxis.set_minor_locator(AutoMinorLocator(2))\n", + " plt.gca().yaxis.set_minor_locator(AutoMinorLocator(2))\n", + "elif system == 'ScS2-Li':\n", + " plt.xlim(-0.2, 8)\n", + " plt.ylim(-0.2, 8)\n", + " plt.gca().xaxis.set_major_locator(MultipleLocator(2))\n", + " plt.gca().yaxis.set_major_locator(MultipleLocator(2))\n", + " plt.gca().xaxis.set_minor_locator(AutoMinorLocator(2))\n", + " plt.gca().yaxis.set_minor_locator(AutoMinorLocator(2))\n", + "elif system == 'Si-Ge':\n", + " plt.xlim(-0.2, 0.6)\n", + " plt.ylim(-0.2, 0.6)\n", + " plt.gca().xaxis.set_major_locator(MultipleLocator(0.2))\n", + " plt.gca().yaxis.set_major_locator(MultipleLocator(0.2))\n", + " plt.gca().xaxis.set_minor_locator(AutoMinorLocator(2))\n", + " plt.gca().yaxis.set_minor_locator(AutoMinorLocator(2))\n", + "\n", + "# increase legend size and make background opaque\n", + "#plt.legend(fontsize=16, loc='upper left', framealpha=1.0, edgecolor='black', facecolor='white')\n", + "# handles, labels = plt.get_legend_handles_labels()\n", + "# get the handles and labels in reverse order\n", + "legend_handles, legend_labels = plt.gca().get_legend_handles_labels()\n", + "plt.legend(legend_handles[::-1], legend_labels[::-1], facecolor='white', framealpha=1.0, edgecolor='black', fancybox=False, loc='upper left', fontsize=16, handletextpad=0.1)\n", + "# plt.grid()\n", + "plt.tight_layout()\n", + "# save the figure\n", + "plt.savefig(system+'_comparison.pdf', bbox_inches='tight', pad_inches=0, facecolor=plt.gca().get_facecolor(), edgecolor='none')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "baf07c2a", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "raffle_env", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.12.2" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +}