diff --git a/autoplex/auto/phonons/flows.py b/autoplex/auto/phonons/flows.py index c5b6cc0db..2a88cfad2 100644 --- a/autoplex/auto/phonons/flows.py +++ b/autoplex/auto/phonons/flows.py @@ -5,6 +5,16 @@ from dataclasses import dataclass, field from typing import TYPE_CHECKING +from atomate2.vasp.flows.mp import ( + MPGGADoubleRelaxMaker, + MPGGARelaxMaker, + MPGGAStaticMaker, +) +from pymatgen.io.vasp.sets import ( + MPRelaxSet, + MPStaticSet, +) + from autoplex.data.phonons.flows import TightDFTStaticMaker from autoplex.fitting.common.utils import ( MLIP_PHONON_DEFAULTS_FILE_PATH, @@ -33,7 +43,11 @@ from autoplex.benchmark.phonons.jobs import write_benchmark_metrics from autoplex.fitting.common.flows import MLIPFitMaker -__all__ = ["CompleteDFTvsMLBenchmarkWorkflow", "DFTSupercellSettingsMaker"] +__all__ = [ + "CompleteDFTvsMLBenchmarkWorkflow", + "CompleteDFTvsMLBenchmarkWorkflowMPSettings", + "DFTSupercellSettingsMaker", +] # Volker's idea: provide several default flows with different setting/setups @@ -194,6 +208,7 @@ def make( dft_references: list[PhononBSDOSDoc] | None = None, benchmark_structures: list[Structure] | None = None, benchmark_mp_ids: list[str] | None = None, + use_defaults_fitting: bool = True, **fit_kwargs, ): """ @@ -314,6 +329,7 @@ def make( add_data_fit = MLIPFitMaker( mlip_type=ml_model, glue_file_path=self.glue_file_path, + use_defaults=use_defaults_fitting, ).make( species_list=isoatoms.output["species"], isolated_atoms_energies=isoatoms.output["energies"], @@ -598,6 +614,224 @@ def add_dft_random( return additonal_dft_random +@dataclass +class CompleteDFTvsMLBenchmarkWorkflowMPSettings(CompleteDFTvsMLBenchmarkWorkflow): + """ + Maker to construct a DFT (VASP) based dataset, composed of the following two configuration types. + + (1) single atom displaced supercells (based on the atomate2 PhononMaker subroutines) + (2) supercells with randomly displaced atoms (based on the ase rattled function). + + Machine-learned interatomic potential(s) are then fitted on the dataset, followed by + benchmarking the resulting potential(s) to DFT (VASP) level using the provided benchmark + structure(s) and comparing the respective DFT and MLIP-based Phonon calculations. + The benchmark metrics are provided in form of a phonon band structure comparison and + q-point-wise phonons RMSE plots, as well as a summary text file. + + Parameters + ---------- + name : str + Name of the flow produced by this maker. + add_dft_phonon_struct: bool. + If True, will add displaced supercells via phonopy for DFT calculation. + add_dft_random_struct: bool. + If True, will add randomly distorted structures for DFT calculation. + add_rss_struct: bool. + If True, will add RSS generated structures for DFT calculation. + n_structures: int. + The total number of randomly displaced structures to be generated. + displacement_maker: BaseVaspMaker + Maker used for a static calculation for a supercell. + phonon_bulk_relax_maker: BaseVaspMaker + Maker used for the bulk relax unit cell calculation. + rattled_bulk_relax_maker: BaseVaspMaker + Maker used for the bulk relax unit cell calculation. + phonon_static_energy_maker: BaseVaspMaker + Maker used for the static energy unit cell calculation. + isolated_atom_maker: IsoAtomStaticMaker + VASP maker for the isolated atom calculation. + n_structures : int. + Total number of distorted structures to be generated. + Must be provided if distorting volume without specifying a range, or if distorting angles. + Default=10. + displacements: list[float] + displacement distances for phonons + symprec: float + Symmetry precision to use in the + reduction of symmetry to find the primitive/conventional cell + (use_primitive_standard_structure, use_conventional_standard_structure) + and to handle all symmetry-related tasks in phonopy. + uc: bool. + If True, will generate randomly distorted structures (unitcells) + and add static computation jobs to the flow. + distort_type : int. + 0- volume distortion, 1- angle distortion, 2- volume and angle distortion. Default=0. + volume_scale_factor_range : list[float] + [min, max] of volume scale factors. + e.g. [0.90, 1.10] will distort volume +-10%. + volume_custom_scale_factors : list[float] + Specify explicit scale factors (if range is not specified). + If None, will default to [0.90, 0.95, 0.98, 0.99, 1.01, 1.02, 1.05, 1.10]. + min_distance: float + Minimum separation allowed between any two atoms. + Default= 1.5A. + angle_percentage_scale: float + Angle scaling factor. + Default= 10 will randomly distort angles by +-10% of original value. + angle_max_attempts: int. + Maximum number of attempts to distort structure before aborting. + Default=1000. + w_angle: list[float] + List of angle indices to be changed i.e. 0=alpha, 1=beta, 2=gamma. + Default= [0, 1, 2]. + rattle_type: int. + 0- standard rattling, 1- Monte-Carlo rattling. Default=0. + rattle_std: float. + Rattle amplitude (standard deviation in normal distribution). + Default=0.01. + Note that for MC rattling, displacements generated will roughly be + rattle_mc_n_iter**0.5 * rattle_std for small values of n_iter. + rattle_seed: int. + Seed for setting up NumPy random state from which random numbers are generated. + Default=42. + rattle_mc_n_iter: int. + Number of Monte Carlo iterations. + Larger number of iterations will generate larger displacements. + Default=10. + ml_models: list[str] + list of the ML models to be used. Default is GAP. + hyper_para_loop: bool + making it easier to loop through several hyperparameter sets. + atomwise_regularization_list: list + List of atom-wise regularization parameters that are checked. + soap_delta_list: list + List of SOAP delta values that are checked. + n_sparse_list: list + List of GAP n_sparse values that are checked. + supercell_settings: dict + settings for supercell generation + benchmark_kwargs: dict + kwargs for the benchmark flows + summary_filename_prefix: str + Prefix of the result summary file. + glue_file_path: str + Name of the glue.xml file path. + """ + + phonon_bulk_relax_maker: BaseVaspMaker = field( + default_factory=lambda: MPGGADoubleRelaxMaker.from_relax_maker( + MPGGARelaxMaker( + run_vasp_kwargs={"handlers": ()}, + input_set_generator=MPRelaxSet( + force_gamma=True, + auto_metal_kpoints=True, + inherit_incar=False, + user_incar_settings={ + "NPAR": 4, + "EDIFF": 1e-7, + "EDIFFG": 1e-6, + "ALGO": "NORMAL", + "ISPIN": 1, + "LREAL": False, + "LCHARG": False, + "ISMEAR": 0, + "KSPACING": 0.2, + }, + ), + ) + ) + ) + rattled_bulk_relax_maker: BaseVaspMaker = field( + default_factory=lambda: MPGGADoubleRelaxMaker.from_relax_maker( + MPGGARelaxMaker( + run_vasp_kwargs={"handlers": ()}, + input_set_generator=MPRelaxSet( + force_gamma=True, + auto_metal_kpoints=True, + inherit_incar=False, + user_incar_settings={ + "NPAR": 4, + "EDIFF": 1e-7, + "EDIFFG": 1e-6, + "ALGO": "NORMAL", + "ISPIN": 1, + "LREAL": False, + "LCHARG": False, + "ISMEAR": 0, + "KSPACING": 0.2, + }, + ), + ) + ) + ) + displacement_maker: BaseVaspMaker = field( + default_factory=lambda: MPGGAStaticMaker( + run_vasp_kwargs={"handlers": ()}, + name="dft phonon static", + input_set_generator=MPStaticSet( + force_gamma=True, + auto_metal_kpoints=True, + inherit_incar=False, + user_incar_settings={ + "NPAR": 4, + "EDIFF": 1e-7, + "EDIFFG": 1e-6, + "ALGO": "NORMAL", + "ISPIN": 1, + "LREAL": False, + "LCHARG": False, + "ISMEAR": 0, + "KSPACING": 0.2, + }, + ), + ) + ) + isolated_atom_maker: BaseVaspMaker = field( + default_factory=lambda: MPGGAStaticMaker( + run_vasp_kwargs={"handlers": ()}, + input_set_generator=MPStaticSet( + user_kpoints_settings={"reciprocal_density": 1}, + force_gamma=True, + auto_metal_kpoints=True, + inherit_incar=False, + user_incar_settings={ + "NPAR": 4, + "EDIFF": 1e-7, + "EDIFFG": 1e-6, + "ALGO": "NORMAL", + "ISPIN": 1, + "LREAL": False, + "LCHARG": False, + "ISMEAR": 0, + }, + ), + ) + ) + + phonon_static_energy_maker: BaseVaspMaker = field( + default_factory=lambda: MPGGAStaticMaker( + run_vasp_kwargs={"handlers": ()}, + name="dft phonon static", + input_set_generator=MPStaticSet( + force_gamma=True, + auto_metal_kpoints=True, + inherit_incar=False, + user_incar_settings={ + "NPAR": 4, + "EDIFF": 1e-7, + "EDIFFG": 1e-6, + "ALGO": "NORMAL", + "ISPIN": 1, + "LREAL": False, + "LCHARG": False, + "ISMEAR": 0, + "KSPACING": 0.2, + }, + ), + ) + ) + + @dataclass class DFTSupercellSettingsMaker(Maker): """ diff --git a/autoplex/auto/phonons/jobs.py b/autoplex/auto/phonons/jobs.py index 65da2d236..61aef13ab 100644 --- a/autoplex/auto/phonons/jobs.py +++ b/autoplex/auto/phonons/jobs.py @@ -135,8 +135,12 @@ def complete_benchmark( # this function was put here to prevent circular import elif ml_model in ["NEQUIP"]: ml_potential = Path(ml_path) / f"deployed_nequip_model{suffix}.pth" else: # MACE - ml_potential = Path(ml_path) / f"MACE_model{suffix}.model" - + # treat finetuned potentials + ml_potential_fine = Path(ml_path) / f"MACE_final{suffix}.model" + if ml_potential_fine.exists(): + ml_potential = ml_potential_fine + else: + ml_potential = Path(ml_path) / f"MACE_model{suffix}.model" if Path(ml_potential).exists(): add_data_ml_phonon = MLPhononMaker( relax_maker_kwargs=relax_maker_kwargs, diff --git a/autoplex/data/common/jobs.py b/autoplex/data/common/jobs.py index 931295a60..e0c008d44 100644 --- a/autoplex/data/common/jobs.py +++ b/autoplex/data/common/jobs.py @@ -69,6 +69,7 @@ def convert_to_extxyz(job_output, pkl_file, config_type, factor): data[-1].write("tmp.xyz") file = read("tmp.xyz", index=":") for i in file: + # TODO: enable switching to stress virial_list = -voigt_6_to_full_3x3_stress(i.get_stress()) * i.get_volume() i.info["REF_virial"] = " ".join(map(str, virial_list.flatten())) del i.calc.results["stress"] diff --git a/autoplex/fitting/common/flows.py b/autoplex/fitting/common/flows.py index 425a33fb4..5bf478899 100644 --- a/autoplex/fitting/common/flows.py +++ b/autoplex/fitting/common/flows.py @@ -50,6 +50,8 @@ class MLIPFitMaker(Maker): Reference virial name. glue_file_path: str Name of the glue.xml file path. + use_defaults: bool + if true, uses default fit parameters """ name: str = "MLpotentialFit" @@ -59,6 +61,7 @@ class MLIPFitMaker(Maker): ref_force_name: str = "REF_forces" ref_virial_name: str = "REF_virial" glue_file_path: str = "glue.xml" + use_defaults: bool = True # TO DO: Combine parameters used only for gap into one category (as noted below), # otherwise it will be too specific. @@ -172,6 +175,7 @@ def make( ref_energy_name=self.ref_energy_name, ref_force_name=self.ref_force_name, ref_virial_name=self.ref_virial_name, + use_defaults=self.use_defaults, device=device, species_list=species_list, **fit_kwargs, diff --git a/autoplex/fitting/common/jobs.py b/autoplex/fitting/common/jobs.py index 840b9438b..eb57d7c5a 100644 --- a/autoplex/fitting/common/jobs.py +++ b/autoplex/fitting/common/jobs.py @@ -32,6 +32,7 @@ def machine_learning_fit( ref_energy_name: str = "REF_energy", ref_force_name: str = "REF_forces", ref_virial_name: str = "REF_virial", + use_defaults: bool = True, device: str = "cuda", hyper_param_optimization: bool = False, **fit_kwargs, @@ -64,6 +65,8 @@ def machine_learning_fit( Reference force name. ref_virial_name : str, optional Reference virial name. + use_defaults: bool + If True, use default fitting parameters device: str specify device to use cuda or cpu. hyper_param_optimization: bool @@ -145,8 +148,9 @@ def machine_learning_fit( ref_energy_name=ref_energy_name, ref_force_name=ref_force_name, ref_virial_name=ref_virial_name, - fit_kwargs=fit_kwargs, + use_defaults=use_defaults, device=device, + fit_kwargs=fit_kwargs, ) check_conv = check_convergence(train_test_error["test_error"]) diff --git a/autoplex/fitting/common/mlip-rss-defaults.json b/autoplex/fitting/common/mlip-rss-defaults.json index 114f41f46..a4acb5dd7 100644 --- a/autoplex/fitting/common/mlip-rss-defaults.json +++ b/autoplex/fitting/common/mlip-rss-defaults.json @@ -39,6 +39,7 @@ }, "MACE": { "model": "MACE", + "name": "MACE_model", "config_type_weights": "{'Default':1.0}", "hidden_irreps": "128x0e + 128x1o", "r_max": 5.0, @@ -48,6 +49,12 @@ "ema_decay": 0.99, "correlation": 3, "loss": "huber", - "default_dtype": "float32" + "default_dtype": "float32", + "swa": true, + "ema": true, + "amsgrad": true, + "restart_latest": true, + "seed": 123, + "device": "cpu" } } diff --git a/autoplex/fitting/common/utils.py b/autoplex/fitting/common/utils.py index 5863bb347..25efc33c6 100644 --- a/autoplex/fitting/common/utils.py +++ b/autoplex/fitting/common/utils.py @@ -1085,6 +1085,7 @@ def mace_fitting( ref_energy_name: str = "REF_energy", ref_force_name: str = "REF_forces", ref_virial_name: str = "REF_virial", + use_defaults=True, fit_kwargs: dict | None = None, ) -> dict: """ @@ -1146,74 +1147,103 @@ def mace_fitting( atoms=atoms, ref_virial_name=ref_virial_name, out_file_name="train.extxyz" ) - default_hyperparameters = load_mlip_hyperparameter_defaults( - mlip_fit_parameter_file_path=path_to_default_hyperparameters - ) + if use_defaults: + default_hyperparameters = load_mlip_hyperparameter_defaults( + mlip_fit_parameter_file_path=path_to_default_hyperparameters + ) - mace_hypers = default_hyperparameters["MACE"] + mace_hypers = default_hyperparameters["MACE"] + else: + mace_hypers = {} + + # TODO: should we do a type check? not sure + # as it will be a lot of work to keep it updated + mace_hypers.update(fit_kwargs) + + boolean_hypers = [ + "distributed", + "pair_repulsion", + "amsgrad", + "swa", + "stage_two", + "keep_checkpoint", + "save_all_checkpoints", + "restart_latest", + "save_cpu", + "wandb", + "compute_statistics", + "foundation_model_readout", + "ema", + ] + boolean_str_hypers = [ + "compute_avg_num_neighbors", + "compute_stress", + "compute_forces", + "multi_processed_test", + "pin_memory", + "foundation_filter_elements", + "multiheads_finetuning", + "keep_isolated_atoms", + "shuffle", + ] - if fit_kwargs: - for parameter in mace_hypers: - if parameter in fit_kwargs: - if isinstance(fit_kwargs[parameter], type(mace_hypers[parameter])): - mace_hypers[parameter] = fit_kwargs[parameter] - else: - raise TypeError( - f"The type of {parameter} should be {type(mace_hypers[parameter])}!" - ) + hypers = [] + for hyper in mace_hypers: + if hyper in boolean_hypers: + if mace_hypers[hyper] is True: + hypers.append(f"--{hyper}") + elif hyper in boolean_str_hypers: + hypers.append(f"--{hyper}={mace_hypers[hyper]}") + elif hyper in ["train_file", "test_file"]: + print("Train and test files have default names.") + elif hyper in ["energy_key", "virial_key", "forces_key", "device"]: + print("energy_key, virial_key and forces_key have default names.") + else: + hypers.append(f"--{hyper}={mace_hypers[hyper]}") - model = mace_hypers["model"] - config_type_weights = mace_hypers["config_type_weights"] - hidden_irreps = mace_hypers["hidden_irreps"] - r_max = mace_hypers["r_max"] - batch_size = mace_hypers["batch_size"] - max_num_epochs = mace_hypers["max_num_epochs"] - start_swa = mace_hypers["start_swa"] - ema_decay = mace_hypers["ema_decay"] - correlation = mace_hypers["correlation"] - loss = mace_hypers["loss"] - default_dtype = mace_hypers["default_dtype"] - - hypers = [ - "--name=MACE_model", - f"--train_file={db_dir}/train.extxyz", - f"--valid_file={db_dir}/test.extxyz", - f"--config_type_weights={config_type_weights}", - f"--model={model}", - f"--hidden_irreps={hidden_irreps}", - f"--energy_key={ref_energy_name}", - f"--forces_key={ref_force_name}", - f"--r_max={r_max}", - f"--correlation={correlation}", - f"--batch_size={batch_size}", - f"--max_num_epochs={max_num_epochs}", - "--swa", - f"--start_swa={start_swa}", - "--ema", - f"--ema_decay={ema_decay}", - "--amsgrad", - f"--loss={loss}", - "--restart_latest", - "--seed=123", - f"--default_dtype={default_dtype}", - f"--device={device}", - ] + hypers.append(f"--train_file={db_dir}/train.extxyz") + hypers.append(f"--valid_file={db_dir}/test.extxyz") - run_mace(hypers) + if ref_energy_name is not None: + hypers.append(f"--energy_key={ref_energy_name}") + if ref_force_name is not None: + hypers.append(f"--forces_key={ref_force_name}") + if ref_virial_name is not None: + hypers.append(f"--virials_key={ref_virial_name}") + if device is not None: + hypers.append(f"--device={device}") - with open("./logs/MACE_model_run-123.log") as file: - log_data = file.read() + run_mace(hypers) + try: + with open("./logs/MACE_model_run-123.log") as file: + log_data = file.read() + except FileNotFoundError: + # to cover finetuning + with open("./logs/MACE_final_run-3.log") as file: + log_data = file.read() tables = re.split(r"\+-+\+\n", log_data) - if tables: - last_table = tables[-2] + # if tables: + last_table = tables[-2] + try: + matches = re.findall( + r"\|\s*(train_default|valid_default)\s*\|\s*([\d\.]+)\s*\|", last_table + ) + + return { + "train_error": float(matches[0][1]), + "test_error": float(matches[1][1]), + "mlip_path": Path.cwd(), + } + except IndexError: + # to ensure backward compatibility to mace 0.3.4 matches = re.findall(r"\|\s*(train|valid)\s*\|\s*([\d\.]+)\s*\|", last_table) - return { - "train_error": float(matches[0][1]), - "test_error": float(matches[1][1]), - "mlip_path": Path.cwd(), - } + return { + "train_error": float(matches[0][1]), + "test_error": float(matches[1][1]), + "mlip_path": Path.cwd(), + } def check_convergence(test_error: float) -> bool: diff --git a/docs/user/fitting/fitting.md b/docs/user/fitting/fitting.md index c24f5b99a..a15a7e531 100644 --- a/docs/user/fitting/fitting.md +++ b/docs/user/fitting/fitting.md @@ -212,6 +212,63 @@ complete_flow = CompleteDFTvsMLBenchmarkWorkflow( ... ) ``` +### Finetuning MACE-MP-0 + +It is also possible to finetune MACE-MP-0. To do so, you need to install MACE-torch 0.3.7. +Currently, this can only be done by cloning the git-repo and installing it from there: +[https://github.com/ACEsuit/mace/](https://github.com/ACEsuit/mace/). We currently install the main branch from there +automatically within autoplex. + +It is now important that you switch off the default settings for the fitting procedure (use_defaults_fitting=False). +Please be careful with performing very low-data finetuning. Currently, we use a stratified split for splitting the +data into train and test data, i.e. there will be at least one data point from the dataset including single displaced +cells and one rattled structure. + +The following workflow `CompleteDFTvsMLBenchmarkWorkflowMPSettings` uses Materials Project default settings slightly adapted to phonon runs (more accurate convergence, ALGO=Normal). +It can also be used without finetuning option. To finetune optimally, please adapt the MACE fitting parameters yourself. + +```python +complete_workflow_mace = CompleteDFTvsMLBenchmarkWorkflowMPSettings( + ml_models=["MACE"], + volume_custom_scale_factors=[0.95,1.00,1.05], rattle_type=0, distort_type=0, + ... + ).make( + structure_list=[structure], + mp_ids=["mpid"], + benchmark_mp_ids=["mpid"], + benchmark_structures=[structure], + preprocessing_data=True, + use_defaults_fitting=False, + model="MACE", + name="MACE_final", + foundation_model="large", + multiheads_finetuning=False, + r_max=6, + loss="huber", + energy_weight=1000.0, + forces_weight=1000.0, + stress_weight=1.0, + compute_stress=True, + E0s="average", + scaling="rms_forces_scaling", + batch_size=1, + max_num_epochs=200, + ema=True, + ema_decay=0.99, + amsgrad=True, + default_dtype="float64", + restart_latest=True, + lr=0.0001, + patience=20, + device="cpu", + save_cpu=True, + seed=3, + ) +``` + +If you do not have internet access on the cluster, please make sure that you have downloaded and deposited the +model that you want to finetune on the cluster beforehand. Instead of `foundation_model="large"`, you can then simply +set `foundation_model="full_path_on_the_cluster"` ## Example script for `autoplex` workflow using GAP to fit and benchmark a Si database diff --git a/pyproject.toml b/pyproject.toml index a8bacc4e0..a72a4484d 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -28,7 +28,7 @@ dependencies = [ "ase==3.23.0", "matgl==1.1.3", "numpy==1.26.4", - "mace-torch==0.3.4", + "mace-torch@git+https://github.com/ACEsuit/mace.git@main", "lightning-utilities==0.11.2", "typing", "nequip", @@ -68,7 +68,7 @@ strict = [ "quippy-ase==0.9.14; python_version < '3.12'", "torch==2.2.1", "ase==3.23.0", - "mace-torch==0.3.4", + "mace-torch@git+https://github.com/ACEsuit/mace.git@main", "lightning-utilities==0.11.2", "numpy==1.26.4", "typing", diff --git a/tests/auto/test_auto_flows.py b/tests/auto/test_auto_flows.py index e93955a1a..7386222e9 100644 --- a/tests/auto/test_auto_flows.py +++ b/tests/auto/test_auto_flows.py @@ -3,7 +3,7 @@ from monty.serialization import loadfn from atomate2.common.schemas.phonons import PhononBSDOSDoc from pymatgen.core.structure import Structure -from autoplex.auto.phonons.flows import CompleteDFTvsMLBenchmarkWorkflow +from autoplex.auto.phonons.flows import CompleteDFTvsMLBenchmarkWorkflow, CompleteDFTvsMLBenchmarkWorkflowMPSettings @pytest.fixture(scope="class") @@ -265,6 +265,35 @@ def ref_paths4(): "dft rattle static 4/4_test": "dft_ml_data_generation/rand_static_10/", } +@pytest.fixture(scope="class") +def fake_run_vasp_kwargs5(): + return { + "tight relax_test": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 1_test": {"incar_settings": ["NSW", "ISMEAR"]}, + "tight relax 2_test": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 1/2_test": {"incar_settings": ["NSW", "ISMEAR"]}, + "dft phonon static 2/2_test": {"incar_settings": ["NSW", "ISMEAR"]}, + + "dft rattle static 1/4_test": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 2/4_test": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 3/4_test": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + "dft rattle static 4/4_test": { + "incar_settings": ["NSW", "ISMEAR"], + "check_inputs": ["incar", "potcar"], + }, + } + + + @pytest.fixture(scope="class") def fake_run_vasp_kwargs4(): @@ -342,6 +371,25 @@ def ref_paths4_mpid(): } +@pytest.fixture(scope="class") +def ref_paths5_mpid(): + return { + "MP GGA relax 1_test": "MP_finetuning/tight_relax_1/", + "MP GGA relax 2_test": "MP_finetuning/tight_relax_2/", + "Sn-stat_iso_atom": "MP_finetuning/Sn-stat_iso_atom/", + "static_test": "MP_finetuning/static_test/", + "dft phonon static 1/1_test": "MP_finetuning/phonon_static_1/", + "dft rattle static 1/3_test": "MP_finetuning/rand_static_1/", + "dft rattle static 2/3_test": "MP_finetuning/rand_static_2/", + "dft rattle static 3/3_test": "MP_finetuning/rand_static_3/", + } + +@pytest.fixture(scope="class") +def fake_run_vasp_kwargs5_mpid(): + return { + } + + @pytest.fixture(scope="class") def fake_run_vasp_kwargs4_mpid(): return { @@ -431,6 +479,8 @@ def fake_run_vasp_kwargs4_mpid(): } + + def test_complete_dft_vs_ml_benchmark_workflow_gap( vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir ): @@ -584,6 +634,140 @@ def test_complete_dft_vs_ml_benchmark_workflow_mace( # and too little data ) +def test_complete_dft_vs_ml_benchmark_workflow_mace_finetuning( + vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir +): + from jobflow import run_locally + + path_to_struct = vasp_test_dir / "dft_ml_data_generation" / "POSCAR" + structure = Structure.from_file(path_to_struct) + + complete_workflow_mace = CompleteDFTvsMLBenchmarkWorkflow( + ml_models=["MACE"], + symprec=1e-2, supercell_settings={"min_length": 8, "min_atoms": 20}, displacements=[0.01], + volume_custom_scale_factors=[0.975, 1.0, 1.025, 1.05], + benchmark_kwargs={"calculator_kwargs": {"device": "cpu"}} + ).make( + structure_list=[structure], + mp_ids=["test"], + benchmark_mp_ids=["mp-22905"], + benchmark_structures=[structure], + pre_xyz_files=["vasp_ref.extxyz"], + pre_database_dir=test_dir / "fitting" / "ref_files", + preprocessing_data=True, + use_defaults_fitting=False, + model="MACE", + name="MACE_final", + foundation_model="small", + multiheads_finetuning=False, + r_max=6, + loss="huber", + energy_weight=1000.0, + forces_weight=1000.0, + stress_weight=1.0, + compute_stress=True, + E0s="average", + scaling="rms_forces_scaling", + batch_size=1, + max_num_epochs=1, + ema=True, + ema_decay=0.99, + amsgrad=True, + default_dtype="float64", + restart_latest=True, + lr=0.0001, + patience=20, + device="cpu", + save_cpu=True, + seed=3, + ) + + # automatically use fake VASP and write POTCAR.spec during the test + mock_vasp(ref_paths4_mpid, fake_run_vasp_kwargs4_mpid) + + # run the flow or job and ensure that it finished running successfully + responses = run_locally( + complete_workflow_mace, + create_folders=True, + ensure_success=True, + store=memory_jobstore, + ) + + assert complete_workflow_mace.jobs[4].name == "complete_benchmark_mp-22905" + assert responses[complete_workflow_mace.jobs[-1].output.uuid][1].output[0][0][ + "benchmark_phonon_rmse"] == pytest.approx( + 0.45, abs=0.4 + # result is so bad because hyperparameter quality is reduced to a minimum to save time + # and too little data + ) + + +def test_complete_dft_vs_ml_benchmark_workflow_mace_finetuning_MP_settings( + vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths5_mpid, fake_run_vasp_kwargs5_mpid, clean_dir +): + from jobflow import run_locally + + path_to_struct = vasp_test_dir / "MP_finetuning" / "POSCAR" + structure = Structure.from_file(path_to_struct) + + complete_workflow_mace = CompleteDFTvsMLBenchmarkWorkflowMPSettings( + ml_models=["MACE"], + volume_custom_scale_factors=[0.95,1.00,1.05], rattle_type=0, distort_type=0, + symprec=1e-3, supercell_settings={"min_length": 6, "max_length":10, "min_atoms":10, "max_atoms":300,}, displacements=[0.01], + benchmark_kwargs={"calculator_kwargs": {"device": "cpu"}}, + add_dft_random_struct=True, + ).make( + structure_list=[structure], + mp_ids=["test"], + benchmark_mp_ids=["test"], + benchmark_structures=[structure], + preprocessing_data=True, + use_defaults_fitting=False, + split_ratio=0.3, + model="MACE", + name="MACE_final", + foundation_model="small", + multiheads_finetuning=False, + r_max=6, + loss="huber", + energy_weight=1000.0, + forces_weight=1000.0, + stress_weight=1.0, + compute_stress=True, + E0s="average", + scaling="rms_forces_scaling", + batch_size=1, + max_num_epochs=10, + ema=True, + ema_decay=0.99, + amsgrad=True, + default_dtype="float64", + restart_latest=True, + lr=0.0001, + patience=20, + device="cpu", + save_cpu=True, + seed=3, + ) + # automatically use fake VASP and write POTCAR.spec during the test + mock_vasp(ref_paths5_mpid, fake_run_vasp_kwargs5_mpid) + + # run the flow or job and ensure that it finished running successfully + responses = run_locally( + complete_workflow_mace, + create_folders=True, + ensure_success=True, + store=memory_jobstore, + ) + + assert complete_workflow_mace.jobs[4].name == "complete_benchmark_test" + assert responses[complete_workflow_mace.jobs[-1].output.uuid][1].output[0][0][ + "benchmark_phonon_rmse"] == pytest.approx( + 0.45, abs=0.4 + # result is so bad because hyperparameter quality is reduced to a minimum to save time + # and too little data + ) + def test_complete_dft_vs_ml_benchmark_workflow_nequip( vasp_test_dir, mock_vasp, test_dir, memory_jobstore, ref_paths4_mpid, fake_run_vasp_kwargs4_mpid, clean_dir diff --git a/tests/conftest.py b/tests/conftest.py index 74cc01c47..9df0f3b48 100644 --- a/tests/conftest.py +++ b/tests/conftest.py @@ -89,6 +89,7 @@ def mock_vasp( import atomate2.vasp.jobs.defect import atomate2.vasp.run from atomate2.vasp.sets.base import VaspInputGenerator + from pymatgen.io.vasp.sets import VaspInputSet def mock_run_vasp(*args, **kwargs): from jobflow import CURRENT_JOB @@ -117,6 +118,7 @@ def mock_get_nelect(*_, **__): monkeypatch.setattr(atomate2.vasp.jobs.base, "run_vasp", mock_run_vasp) monkeypatch.setattr(atomate2.vasp.jobs.defect, "run_vasp", mock_run_vasp) monkeypatch.setattr(VaspInputGenerator, "get_input_set", mock_get_input_set) + monkeypatch.setattr(VaspInputSet, "get_input_set", mock_get_input_set) # monkeypatch.setattr(VaspInputGenerator, "get_nelect", mock_get_nelect) def _run(ref_paths, fake_run_vasp_kwargs=None): @@ -326,7 +328,7 @@ def clean_dir(debug_mode): @pytest.fixture(scope="session") def debug_mode(): - return False + return True @pytest.fixture() diff --git a/tests/fitting/test_fitting_jobs.py b/tests/fitting/test_fitting_jobs.py index 73a0cfdc5..ce9a8833a 100644 --- a/tests/fitting/test_fitting_jobs.py +++ b/tests/fitting/test_fitting_jobs.py @@ -48,7 +48,7 @@ def test_jace_fit_maker(test_dir, memory_jobstore, clean_dir): -def test_nqeuip_fit_maker(test_dir, memory_jobstore, clean_dir): +def test_nequip_fit_maker(test_dir, memory_jobstore, clean_dir): database_dir = test_dir / "fitting/rss_training_dataset/" nequipfit = MLIPFitMaker( @@ -105,7 +105,7 @@ def test_m3gnet_fit_maker(test_dir, memory_jobstore, clean_dir): def test_mace_fit_maker(test_dir, memory_jobstore, clean_dir): database_dir = test_dir / "fitting/rss_training_dataset/" - nequipfit = MLIPFitMaker( + macefit = MLIPFitMaker( mlip_type="MACE", ).make( isolated_atoms_energies={14: -0.84696938}, @@ -127,8 +127,97 @@ def test_mace_fit_maker(test_dir, memory_jobstore, clean_dir): ) responses = run_locally( - nequipfit, ensure_success=True, create_folders=True, store=memory_jobstore + macefit, ensure_success=True, create_folders=True, store=memory_jobstore ) - assert Path(nequipfit.output["mlip_path"].resolve(memory_jobstore)).exists() + assert Path(macefit.output["mlip_path"].resolve(memory_jobstore)).exists() + +def test_mace_finetuning_maker(test_dir, memory_jobstore, clean_dir): + database_dir = test_dir / "fitting/finetuning_dataset" + + + macefit = MLIPFitMaker( + mlip_type="MACE", + ref_energy_name=None, + ref_force_name=None, + ref_virial_name=None, + ).make( + num_processes_fit=1, + preprocessing_data=False, + database_dir=database_dir, + use_defaults=False, + name="MACE_final", + foundation_model="small", + multiheads_finetuning=False, + r_max = 6, + loss = "huber", + energy_weight = 1000.0, + forces_weight = 1000.0, + stress_weight = 1.0 , + compute_stress=True, + E0s = "average", + scaling = "rms_forces_scaling", + batch_size = 1, + max_num_epochs = 1, + ema=True, + ema_decay = 0.99, + amsgrad=True, + default_dtype = "float64", + restart_latest=True, + lr = 0.0001, + patience = 20, + device = "cpu", + save_cpu =True, + seed = 3, + ) + + responses = run_locally( + macefit, ensure_success=True, create_folders=True, store=memory_jobstore + ) + + assert Path(macefit.output["mlip_path"].resolve(memory_jobstore)).exists() + +def test_mace_finetuning_maker2(test_dir, memory_jobstore, clean_dir): + database_dir = test_dir / "fitting/rss_training_dataset/" + + + macefit = MLIPFitMaker( + mlip_type="MACE", + ref_energy_name=None, + ref_force_name=None, + ref_virial_name=None, + ).make( + num_processes_fit=1, + preprocessing_data=False, + database_dir=database_dir, + use_defaults=False, + name="MACE_final", + foundation_model="small", + multiheads_finetuning=False, + r_max = 6, + loss = "huber", + energy_weight = 1000.0, + forces_weight = 1000.0, + stress_weight = 1.0 , + compute_stress=True, + E0s = "average", + scaling = "rms_forces_scaling", + batch_size = 1, + max_num_epochs = 1, + ema=True, + ema_decay = 0.99, + amsgrad=True, + default_dtype = "float64", + restart_latest=True, + lr = 0.0001, + patience = 20, + device = "cpu", + save_cpu =True, + seed = 3, + ) + + responses = run_locally( + macefit, ensure_success=True, create_folders=True, store=memory_jobstore + ) + assert Path(macefit.output["mlip_path"].resolve(memory_jobstore)).exists() diff --git a/tests/test_data/fitting/finetuning_dataset/test.extxyz b/tests/test_data/fitting/finetuning_dataset/test.extxyz new file mode 100644 index 000000000..f8cc02a30 --- /dev/null +++ b/tests/test_data/fitting/finetuning_dataset/test.extxyz @@ -0,0 +1,516 @@ +256 +Lattice="16.08773809 -0.0 0.0 -0.0 17.79571832 0.0 0.0 0.0 22.88171937" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1106.69573577 stress="-0.009882109939972981 -0.00036911297563729876 0.000979243086955423 -0.00036911297563729876 -0.0023178124569972506 0.0013393177082614937 0.000979243086955423 0.0013393177082614937 -0.011397281918195869" free_energy=-1106.69573577 pbc="T T T" +Sn 0.88302715 1.43739523 7.19095031 4.49352257 3.42546468 -1.18938796 +Sn 12.99113889 9.40342947 12.65739055 0.34695189 0.62364640 1.07119757 +Sn 2.82578224 2.93878261 15.61323962 1.49191436 -1.02286876 -0.08677952 +Sn 2.83086098 7.15401704 4.32237441 1.07803573 0.21522701 0.48998926 +Sn 2.98723685 7.30191921 15.92878219 0.03029214 0.30220648 -1.07756390 +Sn 2.82872308 11.65205461 4.40112619 0.68197272 -0.33415660 0.24767176 +Sn 3.22962130 11.51937775 15.61480747 -0.63180983 0.47960719 -0.48761621 +Sn 3.29948665 16.30630959 4.40162707 -1.19878066 -0.12811818 0.23294357 +Sn 2.86229079 16.08830225 15.80407476 0.47311040 0.05404912 -0.58413543 +Sn 6.85009775 2.84336037 4.22720224 0.88361753 0.13165147 0.44357587 +Sn 7.12928371 2.75395468 15.88541264 0.02278534 0.35828343 -0.77555983 +Sn 7.29469783 7.44944732 4.37321530 -3.23790972 -2.42358665 0.44322584 +Sn 6.98652305 7.35585376 15.58930053 0.65264513 -0.16064939 0.39854033 +Sn 7.16396630 11.84967571 4.27213736 -0.66493707 -1.15159011 0.70708223 +Sn 6.93467662 11.66734683 15.74023705 0.64227919 0.50267128 -0.80133938 +Sn 3.12557627 2.95395221 4.26780952 -0.50575435 -1.17416968 1.29124141 +Sn 6.97421481 16.26087036 4.28505020 0.70614593 0.20864056 1.00329575 +Sn 11.14537082 2.79433405 4.56977133 -0.27952893 0.87890965 -0.98900032 +Sn 11.23658443 2.71801160 15.79020295 -1.03165757 0.25918837 -0.69768624 +Sn 10.88856145 7.13317861 4.28808935 1.03006915 -0.45150682 0.07713958 +Sn 11.07827385 7.12751548 15.72209162 -0.27157403 0.28640854 -0.04508322 +Sn 10.95412108 11.58635247 4.54044383 0.78073746 0.30821491 -0.69602816 +Sn 11.17924243 11.56332926 15.78093081 -0.49668510 0.35913089 0.47712536 +Sn 11.02702620 16.17094575 4.38720381 -0.31404932 -0.16083517 -0.44142896 +Sn 11.23280736 15.93474834 15.84695785 -1.86871332 -1.16839172 0.58563421 +Sn 15.35434187 2.86936009 4.33183714 -1.73719033 -1.18209699 0.70256369 +Sn 15.09803943 2.80006677 15.59738693 -0.55367233 -0.35089070 1.67261726 +Sn 15.14981620 7.42662911 4.41600023 -0.77410646 -0.34711161 -0.08922793 +Sn 15.13336440 7.15271297 15.81711436 -0.19710430 0.64288191 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2.50009143 0.44420430 +S 7.10795282 11.35573829 1.85147043 0.05711101 -0.58208509 -1.15147558 +S 7.07199994 11.21199871 13.03984590 0.05625753 -0.37485328 0.46204765 +S 6.96485448 15.78077516 1.82121577 -0.23097448 -0.18707902 -0.71536662 +S 6.98094286 15.56980247 12.83702646 0.58179020 0.28557412 1.15061599 +S 11.09382796 2.43642923 1.75334081 0.16890408 -0.98379583 -0.00869083 +S 11.12531665 2.47333222 13.00320083 -0.00275455 -1.16776245 0.83625756 +S 10.97736512 6.61135387 1.73013440 0.40824458 0.51847497 -0.39185780 +S 11.02086653 6.83552707 13.01764949 -0.17249355 0.30447545 0.49825870 +S 11.22771848 11.17700984 1.75772632 -0.83461290 0.34866381 0.52069058 +S 11.14204404 11.32145377 13.31153909 0.07081206 -0.99139234 -1.37504875 +S 11.03047380 15.70864751 1.63449178 -0.07289136 -0.20862169 0.46702867 +S 10.95911053 15.52165829 13.33056730 0.34675166 0.06564740 -1.07111915 +S 14.92503253 2.11342040 1.85343094 0.32287043 0.22846956 -0.57782866 +S 14.90996395 2.32926164 13.24979872 0.24896479 -0.13438108 -1.47451910 +S 14.83790376 6.67355222 1.78788648 1.13632559 -0.03459707 -0.27725747 +S 15.04979632 6.43783654 13.30084006 0.31500207 1.73749482 -0.01064351 +S 15.01870452 11.41216264 1.67098401 0.53513678 -0.58176651 -0.11422818 +S 15.05351532 10.98273807 13.16950082 -0.15926771 0.36782165 0.26802352 +S 1.02835766 0.05923180 4.37482320 0.15564203 -0.10357010 -0.98136594 +S 12.99518303 15.40388640 9.62608833 0.40994637 0.07560881 0.99413148 +256 +Lattice="16.08773809 -0.0 0.0 -0.0 17.79571832 0.0 0.0 0.0 22.88171937" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1106.62696779 stress="-0.013999674442135013 -0.0023696651172604604 0.0003936171591900438 -0.0023696651172604604 -0.007051665648671535 0.00048715388170517484 0.0003936171591900438 0.00048715388170517484 -0.006561377948924818" free_energy=-1106.62696779 pbc="T T T" +Sn 0.90672615 1.66322147 7.19335289 0.34243183 -0.12669148 -0.65705401 +Sn 13.01130037 9.57759189 13.07096298 0.93387248 -1.93119682 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0.79802754 +S 15.22728429 2.23585796 13.10069709 0.20902491 0.34363650 0.20093100 +S 14.99237597 6.96468305 1.66857982 0.55513710 -0.91622374 0.09957132 +S 15.17316273 6.86376905 13.03513570 0.04498846 -0.55308897 0.88454855 +S 15.09067961 11.01752568 1.71013783 -0.27558409 1.03522939 -0.20835040 +S 15.01321586 11.09725744 13.04374083 0.60033431 0.68299267 0.36377654 +S 0.81774037 0.00858643 3.78190042 1.03340194 0.20759926 2.09796840 +S 13.13391692 15.55430791 9.65454289 -0.20862180 -0.33237043 0.32351542 diff --git a/tests/test_data/fitting/finetuning_dataset/train.extxyz b/tests/test_data/fitting/finetuning_dataset/train.extxyz new file mode 100644 index 000000000..466593391 --- /dev/null +++ b/tests/test_data/fitting/finetuning_dataset/train.extxyz @@ -0,0 +1,2064 @@ +256 +Lattice="16.08773809 -0.0 0.0 -0.0 17.79571832 0.0 0.0 0.0 22.88171937" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1107.85917308 stress="-0.010366511765542298 0.0023793613079290295 0.0003146664253209904 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4.87550518 11.04779085 20.93576505 1.12431177 -0.32742983 1.35499884 +S 4.87060019 15.32327731 9.68318760 0.26768537 0.47661617 0.28566927 +S 0.99326821 2.07056457 21.01892706 -0.02062956 0.42392904 2.08299933 +S 5.09013974 15.43615324 21.21889132 -0.22722237 0.34258458 -0.30263456 +S 9.18249946 2.15149149 21.07208336 -0.63102239 -0.09237029 0.29019041 +S 9.03599342 6.57492176 9.74303954 0.01464033 -1.05445453 0.19238667 +S 9.22475712 6.76658556 21.24699511 -1.24782299 -1.42711740 -0.50083965 +S 9.05031231 10.96259652 9.66531881 0.69289693 0.07969873 0.03654288 +S 9.13468976 10.93860843 21.15618214 -0.59756383 -0.04553977 0.05374959 +S 8.92525589 15.55326081 9.73399028 0.60591976 -0.26526453 0.03482876 +S 9.09579524 15.45761612 21.20084886 0.03306854 -0.12705245 0.01969209 +S 13.05914643 2.04644568 9.68672282 -0.26050889 0.31783407 1.80032316 +S 12.90526094 2.24701891 21.08288742 4.73583356 -4.33846957 -0.34265236 +S 13.23311118 6.53934919 9.42266572 -0.44319240 0.11777486 3.58091877 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-0.34936346 -0.11035993 +S 10.97908909 15.78047227 1.62057535 0.45548464 -0.25407182 0.36792120 +S 11.05648719 15.65700914 13.36639847 0.79408251 0.14555738 -0.55178128 +S 15.05916196 2.41319924 1.68146841 0.29765750 -1.11919061 -3.36236681 +S 15.05075579 2.25907622 13.31672935 -0.77590910 0.20136250 -1.06009375 +S 15.09238346 7.09738252 1.59474395 -0.10992632 -0.96259974 0.10696669 +S 15.18406635 6.72537815 13.11657632 -0.51156720 -0.07916080 0.25276081 +S 15.33047523 11.08418933 1.54377080 -1.39496552 0.94117778 0.50755062 +S 14.96309580 11.27947029 12.91978369 0.55185787 0.39064676 0.61865203 +S 0.89409841 0.23812308 3.98091257 0.64459108 -0.57155854 -0.22261062 +S 12.97943442 15.62659038 9.72918420 -0.03618612 -0.31108620 0.10069090 +256 +Lattice="16.08773809 -0.0 0.0 -0.0 17.79571832 0.0 0.0 0.0 22.88171937" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1102.89253112 stress="-0.013538459585791005 0.0003131982164047815 -0.0014038762648258462 0.0003131982164047815 -0.008032897061981646 -0.0008201180524928055 -0.0014038762648258462 -0.0008201180524928055 -0.018658286110225086" free_energy=-1102.89253112 pbc="T T T" +Sn 1.14213963 1.60590769 7.43733654 -0.22619195 0.08452400 -2.41225138 +Sn 13.04309295 9.48948476 12.87686926 0.05747549 0.41876775 -0.85855856 +Sn 3.00924471 2.94095351 15.62515253 -0.31072702 -0.45675158 0.18958506 +Sn 3.05271088 6.99657903 4.32645605 -0.32503828 0.38726800 -0.44912230 +Sn 2.90796194 7.10085251 15.89764452 0.02982960 0.25590467 -0.30175582 +Sn 3.02848967 11.50534582 4.22175067 -0.34734312 0.24087368 -0.25792173 +Sn 3.04925234 11.57689422 15.59357667 -0.20631469 0.27887989 0.76329981 +Sn 3.02206294 16.38176682 4.32597164 0.39670822 -0.85918310 0.55094870 +Sn 3.08787659 16.10977546 15.78705167 -0.28785795 -0.07716436 0.34739510 +Sn 7.06311935 2.71956730 4.29046837 -0.03544119 0.23936671 -0.34500301 +Sn 6.87292126 2.67936197 15.76352538 0.20175988 -0.05582590 0.57150668 +Sn 6.81386446 7.21145112 4.15846075 0.27832595 0.39422260 -0.19839101 +Sn 7.04719522 7.38327821 15.97183712 0.22273350 -0.33747598 0.12567183 +Sn 6.95494717 11.59400320 4.39909475 -0.15600674 0.32382282 -0.17309908 +Sn 7.17001802 11.72699310 15.86992926 -0.81054823 -0.10711936 -0.30017638 +Sn 2.81104539 2.85089329 4.29266799 1.13746405 -1.31152405 0.41618506 +Sn 6.99046600 15.94825475 4.38750516 0.56077451 0.39320573 -0.34192248 +Sn 11.27612600 2.90602034 4.16106149 -1.03543212 -1.11379718 1.44249918 +Sn 10.95907433 3.04380511 15.81298238 3.10040950 -2.76769709 0.34477862 +Sn 10.93226090 7.06332401 4.08466492 -0.01990404 0.22833796 3.31589194 +Sn 10.96947618 7.15937764 15.76690203 1.50522781 -0.62116854 0.94899530 +Sn 10.98286102 11.86360566 4.55168608 0.02502250 -0.43103091 -1.07588889 +Sn 10.90186843 11.83315221 15.93598810 1.19230481 -0.76158661 -0.07054834 +Sn 11.12597657 16.12253944 4.63780074 -0.15383813 0.79591340 -0.71425502 +Sn 11.03927315 16.29638367 15.75155298 0.62476535 0.23439441 1.03475513 +Sn 15.12486734 2.86347789 4.22208955 -0.27252348 -0.37542830 1.07567717 +Sn 15.19006161 2.79257281 15.80318786 -0.67731763 -0.84793867 -0.03788735 +Sn 14.97368652 7.20235733 4.38355052 1.03977414 -0.33548976 -0.15198941 +Sn 15.05055325 7.20197863 15.73251287 -0.30086063 0.19132627 0.27694539 +Sn 15.14386985 11.72660141 4.00887678 -0.23096431 0.04044185 1.92455255 +Sn 7.10510738 16.08827752 15.98354295 -0.36336570 0.62835379 -0.37466040 +Sn 14.91871440 11.76455648 15.80060909 0.21291390 0.00460767 -0.37378790 +Sn 13.00611529 15.17640658 18.65852417 0.31407837 -0.43145423 -0.53782482 +Sn 13.07215433 10.50640720 18.45193405 -0.27335477 -0.24571811 0.66330272 +Sn 0.92748352 1.54972287 18.61909188 0.10231792 -0.24290297 0.55386734 +Sn 0.85369228 6.03176886 7.28613620 0.26263799 -0.66594124 -3.73656580 +Sn 0.90468028 6.12341787 18.55204386 0.38324106 0.53809467 0.34379403 +Sn 0.99201996 10.55633059 7.28613163 0.17736618 0.39826903 -0.65981424 +Sn 1.07413467 10.54018792 18.35044882 0.08265063 -0.16962086 0.78846304 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4.92203687 11.14441769 21.21540873 2.26891788 -1.97620440 -0.43440956 +S 4.86759371 15.58836696 9.50453148 1.65265616 -1.62371713 1.57234196 +S 1.11688156 2.00726289 21.30567185 -0.56500791 0.67968384 -0.55526994 +S 5.20638909 15.51547748 21.29701638 -1.20437394 -1.59815379 -0.51385874 +S 9.25377763 2.10379896 21.17744246 -0.63544463 0.23145417 -0.16948632 +S 8.85476971 6.37420955 9.87567457 0.47959863 0.81565814 -0.41557384 +S 9.25247420 6.72382637 20.99542090 -1.22106026 -2.21185276 -0.33644273 +S 9.23060341 11.07980197 9.76177029 -0.56938989 -0.48330386 0.22391634 +S 9.14627181 11.09321532 21.04136030 -0.83630862 -0.95444286 0.80215537 +S 8.97171390 15.60491271 9.87941596 0.16505267 -0.74208645 -0.61303597 +S 9.09885336 15.43900412 21.15523644 0.17110319 0.45182150 0.24022132 +S 12.91465215 2.07739332 9.59801131 0.36605477 0.60417361 0.53329609 +S 13.12487401 2.16486568 20.94824474 0.54841249 2.37443190 11.63493113 +S 13.38592651 6.64128467 9.63023930 -2.10966818 -1.45252314 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-0.14584640 -0.63975762 -0.34764225 +S 10.85507949 15.82698085 1.83053160 1.18663599 0.18492807 0.26685291 +S 10.94821591 15.55320351 13.35363230 1.54288474 1.99739640 -0.43922678 +S 14.85593843 2.35458601 1.81748078 0.15942974 0.12642946 -1.18468231 +S 15.37536774 2.42974499 13.16476682 -0.74315976 -0.26415845 -0.09103952 +S 15.13214254 6.62782381 1.56826431 -0.40657783 0.07472715 0.47024024 +S 15.15361741 7.14956135 13.22941546 -0.01201201 -0.98958867 -1.00955565 +S 14.97418814 11.21577852 1.62429958 0.23315215 0.94846226 -0.82828082 +S 15.10523628 11.13460851 13.19402270 0.14987366 0.00461416 0.03685775 +S 1.07093595 0.05102691 3.90196148 -1.18563142 0.56929373 0.54284645 +S 13.15929372 15.56124896 9.92710535 -0.54948727 -0.75425908 -0.54184849 +256 +Lattice="16.08773809 -0.0 0.0 -0.0 17.79571832 0.0 0.0 0.0 22.88171937" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1108.12073015 stress="-0.012586114026511703 0.0012007002130885172 0.0002719758385829019 0.0012007002130885172 -0.007333901635721584 0.0008380157921225861 0.0002719758385829019 0.0008380157921225861 -0.010180422506637041" free_energy=-1108.12073015 pbc="T T T" +Sn 1.20345564 1.79234506 7.16954057 -0.44827351 -0.47717664 -0.00331064 +Sn 13.18045473 9.13692969 12.89201581 -0.29416812 1.07357393 0.33456967 +Sn 3.14908110 2.64795324 15.53850678 0.13461192 0.69067795 0.06638877 +Sn 2.82748882 7.12111863 4.21076516 0.83000207 0.23138030 1.39786973 +Sn 3.03009715 7.30441328 15.71803904 0.48358521 -0.79538066 -0.30786435 +Sn 2.93153997 11.62909387 4.28719971 0.10940887 0.30921841 1.20029686 +Sn 3.00942570 11.68405968 15.89714501 0.33742137 -0.29009013 -0.69088095 +Sn 2.98345896 16.17125717 4.35199731 -0.71854091 -0.01617955 -0.54109127 +Sn 2.86703168 16.16518047 15.78555018 0.99668015 -0.68635274 0.18006542 +Sn 7.06732565 2.78343008 4.44855817 0.13738014 0.14929331 -0.43454740 +Sn 6.85942043 2.71391591 15.82873736 1.51474185 -0.41840973 0.41191574 +Sn 7.28335630 7.12212907 4.40133419 -1.35973894 -0.73273846 1.25093983 +Sn 6.93405482 7.23704438 15.65998651 0.42352029 -0.49970854 1.03625557 +Sn 6.97816531 11.79547102 4.52286449 0.30922539 -0.19210949 -0.43183760 +Sn 7.14558461 11.74894073 15.97393125 -0.61070406 -0.22895287 -0.74180237 +Sn 3.08524447 2.78848015 4.36540417 -0.67168498 0.25377103 0.02009465 +Sn 6.98273600 16.10371032 4.28358509 1.00267947 -0.14944322 -0.25886012 +Sn 10.96947505 2.87778458 4.11661787 0.91693929 -0.97793230 1.88057782 +Sn 11.21441601 2.88339557 15.64630553 -2.05990557 -1.04171695 0.95546782 +Sn 11.10847778 7.44757894 4.31894696 0.38004747 -0.92638413 0.12820023 +Sn 11.06040906 7.33320533 15.77432372 -0.32955939 -0.09496898 0.42694312 +Sn 10.83156260 11.59073164 4.04640508 0.35513739 0.67380168 2.43033193 +Sn 10.86145329 11.78187491 15.91758891 1.44512559 -1.20055731 -0.76248874 +Sn 10.93842282 16.04565855 4.34669150 0.50620369 0.43747490 0.19142078 +Sn 11.21010016 15.98505239 15.92165156 -0.81514338 0.40950269 -1.11197306 +Sn 15.00478782 2.85583000 4.21153490 1.00320467 -1.82076249 0.74694071 +Sn 14.98633872 2.91625127 15.87326656 0.50135734 0.04875507 -0.37868242 +Sn 15.25252917 7.38304811 4.49980475 -1.30485502 -1.34116141 -0.04053440 +Sn 15.28491958 7.18247115 15.76230693 -0.43328486 0.39509423 -0.72691454 +Sn 15.01732419 11.83076847 4.34803282 -0.25763466 -0.28538315 0.76092754 +Sn 7.01081972 16.07659819 15.60655449 0.33907592 0.71747083 0.72501638 +Sn 15.19379380 11.66765754 16.04920090 -0.62345804 -0.04889027 -0.47229540 +Sn 13.06390437 15.07119207 18.49531962 0.37015457 -0.23490429 0.79068976 +Sn 13.21180442 10.48504024 18.56931201 -0.09134899 0.00517617 -0.41522055 +Sn 0.90247674 1.59616400 18.57410413 0.60851048 -0.64188723 0.53795909 +Sn 0.93453397 6.05965083 6.94938548 0.45775799 0.02278220 0.36765361 +Sn 0.91114755 6.01001857 18.27202196 1.03430136 0.12180327 0.57096695 +Sn 1.12216526 10.36606767 6.80761195 -0.05947848 0.39174604 1.03528683 +Sn 1.04119262 10.38942633 18.61659296 -0.28216779 0.86840608 -1.38963280 +Sn 1.14303267 15.02841045 7.36491773 -0.89417930 -0.51513244 -2.72514578 +Sn 0.96077629 15.09418218 18.48735495 -0.00807146 -0.20680227 0.54791414 +Sn 5.14951331 1.57571191 6.95177845 0.25761592 -0.44480736 0.95678634 +Sn 5.12293910 1.68635928 18.70934928 -0.93307238 0.69796698 -0.39342036 +Sn 4.97041560 5.90178074 7.19029154 0.88388657 1.45269323 -0.82680609 +Sn 4.99490564 5.99420227 18.69955476 1.04430758 1.74834361 -0.44420588 +Sn 5.33502697 10.63081902 7.14795510 -0.69897303 -0.41152120 -0.85015900 +Sn 5.14973130 10.79621385 18.67043090 -0.27109709 -0.91820462 -0.57622880 +Sn 12.97287014 14.91047715 7.08087917 0.19273639 0.07130012 0.10879440 +Sn 4.85481667 15.04866874 7.05740527 0.48358437 -0.12266364 0.06922200 +Sn 9.22503206 1.72472258 6.91046642 0.19391969 0.08295034 0.37641446 +Sn 9.02268210 1.53537845 18.58852671 -0.01811869 0.66895101 0.00526773 +Sn 8.84714573 5.96860776 7.18473174 1.37679633 0.34319957 -0.52568312 +Sn 9.10165922 6.24227227 18.73671009 -0.04551681 -0.56396135 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5.18933738 13.86091291 1.35694797 -0.03897279 0.26221034 0.35551734 +Sn 8.85663991 0.65800380 1.45686992 1.46729843 -1.39609284 -0.27483106 +Sn 9.06467110 0.60591823 12.80224671 0.21614545 -0.22898654 0.62452143 +Sn 8.70060623 4.86187940 1.21755780 0.49165624 0.88985219 1.14141833 +Sn 8.99924645 5.10363032 12.95885148 0.75643489 -2.01272159 -0.33987863 +Sn 9.20808830 9.34161657 1.49956263 -1.15584504 -0.24791153 -0.14959317 +Sn 8.94868848 9.53639854 12.89846251 1.03612351 -0.21809589 -0.60909338 +Sn 8.98907675 13.79616337 1.25722166 0.39396109 0.50165020 0.41354179 +Sn 8.88735945 14.06979977 12.81529501 1.67519008 -2.18781674 -0.63894690 +Sn 13.23397493 0.66780640 1.32595765 -0.67359315 -0.78464949 0.64906602 +Sn 13.20860264 0.49672156 13.05114719 -0.86666352 0.00293143 -4.51211090 +Sn 13.16743830 5.03107807 1.27743491 -0.17701011 0.20545308 0.78580568 +Sn 13.06063518 4.88363787 12.82689970 -0.35644055 0.53316705 0.07139174 +Sn 13.05879877 9.34762850 1.30756075 0.16253281 0.27007011 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15.02825951 3.98514148 10.10559535 0.38224017 -0.64075820 -0.40230287 +Sn 15.08653332 3.93079763 21.47992644 0.22664518 -0.10202794 0.59566565 +Sn 14.99762926 8.11892882 10.01079158 0.44469228 1.25353876 0.58663951 +Sn 15.22221344 8.41068411 21.61306097 -0.35682203 -0.73034791 0.22271980 +Sn 14.98574750 12.74362102 10.26776565 1.22468500 0.12501542 -0.71017216 +Sn 6.77715916 17.24357146 21.52252945 1.77341830 1.06687514 0.74314928 +Sn 13.50306632 13.92830850 12.99791973 -1.20034960 -0.36930216 -0.05624033 +S 13.16809130 15.30676395 21.28727471 -0.39093337 0.40634377 -0.56302216 +S 3.37064111 4.29550130 18.95376768 -2.36294022 -1.23263088 -0.56689785 +S 3.10038818 8.82548326 7.33153010 0.17311568 -0.25268013 0.04455950 +S 2.90608579 8.84490124 18.95211929 1.25672852 -0.59011007 -0.57218694 +S 3.02112921 13.17475504 7.40820560 0.04028327 0.15480224 -0.13873041 +S 2.78044136 13.16608550 19.04347203 0.69958798 0.28994404 -0.69555161 +S 3.20746173 17.45106313 7.43349745 -0.34150701 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11.06063153 21.14631875 -0.36949003 -0.13871804 0.52375850 +S 4.90260868 15.85528013 9.83740924 1.91629455 -2.29718202 -0.33192270 +S 0.95653910 1.93455652 21.40993606 -0.49932864 -0.07377485 -1.20440598 +S 5.08693474 15.58126914 21.31595054 -1.03429894 -1.90582315 -0.66382172 +S 9.14209800 2.17974362 21.36384084 0.22198850 0.07380522 -0.41925835 +S 9.25355273 6.75962584 9.71136026 -2.15047742 -1.69274030 0.10887822 +S 9.07721905 6.40250688 21.04912567 0.03823942 0.53082131 2.83910215 +S 9.09887411 11.00996837 9.77397814 -0.29337558 0.17579583 -0.10929728 +S 8.99236138 11.09217231 21.17965764 0.50336924 -0.62371693 0.06095591 +S 9.01237710 15.40414533 9.63812480 0.09428989 0.34390735 1.01000166 +S 9.07439758 15.40544406 21.09313820 -0.33328891 0.39663216 0.12262931 +S 13.17861075 2.18803695 9.70959402 0.17321443 -0.21242819 -0.02213260 +S 13.26971256 2.13729496 21.07372420 -0.53361176 0.23258216 0.37119445 +S 13.03622220 6.47724445 9.89637200 0.09877880 -0.57807346 -0.16929183 +S 13.10208798 6.53458367 21.14506666 -0.05240286 0.33434824 -0.04978088 +S 13.32329566 11.07921418 9.71177098 -1.48823095 -0.69158133 0.03688381 +S 13.21831802 11.01344263 21.07767084 -1.42298833 -1.01296374 0.29668567 +S 9.27677795 2.13916813 9.66954094 -0.47021633 0.13921355 0.02531119 +S 1.16355209 1.99213492 9.70260342 -0.13198834 1.00158828 0.31729371 +S 15.19722677 15.84667163 13.27928731 0.45367103 -0.40360619 -0.43956758 +S 15.12952699 15.72711591 1.86537817 0.24500752 -0.03466927 -1.04492215 +S 2.96312519 2.32188514 12.80284483 0.01693247 0.84462072 1.04168898 +S 3.03854579 6.84071826 1.77185189 -0.15268491 0.24543117 -1.07140707 +S 2.94231441 6.76134099 13.02299283 0.33576917 -0.53577737 0.25866829 +S 2.98642200 11.24849061 1.84297559 0.02508950 0.36190190 -0.92142396 +S 3.18893075 11.19253464 13.05423256 -0.30442547 0.20796487 0.59936739 +S 3.22043247 15.53467550 1.56758609 -0.58470653 0.13445861 0.63895099 +S 3.09084912 15.50173794 13.11910543 -0.94550070 1.11699943 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-0.49900708 0.41895617 +S 10.99878546 15.58110026 1.83007305 0.17428151 -0.16019940 -0.67361956 +S 10.94448195 15.43764025 13.15460185 0.81677849 0.66039409 0.61872119 +S 15.12696791 2.29477674 1.66547066 0.31811681 0.59616128 -0.43549454 +S 15.03166255 2.22447155 13.12582511 0.25331781 1.20294214 0.70450521 +S 15.24274783 6.61043597 1.70784325 -0.84860433 0.83982397 0.19992867 +S 15.15425771 6.91408965 12.98914482 -0.32292840 -0.59643179 0.73163934 +S 14.95762243 11.27325015 1.80701331 0.40950963 -0.36086263 -0.76178589 +S 15.02871962 11.29866457 13.04198672 -0.08715999 -0.29768371 0.63926870 +S 0.97377036 0.24624309 3.87031103 0.51333135 -0.89516068 0.40879969 +S 13.23197796 15.54586189 9.73504123 -1.08217133 -0.52681544 -0.11740071 +256 +Lattice="16.08773809 -0.0 0.0 -0.0 17.79571832 0.0 0.0 0.0 22.88171937" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1108.26494006 stress="-0.016481078625910257 0.0003954063065055056 0.00032233679064804394 0.0003954063065055056 -0.010269605089970865 0.0005727099048180045 0.00032233679064804394 0.0005727099048180045 -0.013021042149262651" free_energy=-1108.26494006 pbc="T T T" +Sn 1.07902631 1.66423244 7.24360549 -1.52299587 1.45685431 -1.51697796 +Sn 13.20204785 9.28362620 12.85887347 -0.13887478 0.48382363 -0.08683720 +Sn 2.89359431 2.82679985 15.92622287 1.21804286 -0.94665448 0.40303317 +Sn 3.03205310 7.21307444 4.40557577 0.07174896 0.33021810 -0.30956606 +Sn 3.21634458 7.02529206 15.73137199 -0.51401454 -0.11989291 0.57808594 +Sn 3.10973725 11.84021497 4.36052670 -0.52038322 -0.35824457 -0.44771775 +Sn 2.90754479 11.89945176 15.75440289 0.38737583 -0.86342421 -0.43885371 +Sn 3.09508357 16.13564242 4.33832022 -0.43041921 -0.25566704 -0.16199467 +Sn 3.05104918 16.24304777 15.71246940 -1.42971874 -1.71168706 2.07205441 +Sn 6.92389413 2.91192549 4.57337680 0.25928364 -0.10941736 -0.94267392 +Sn 7.01617661 2.60788013 16.09275305 0.48098010 0.56851705 -0.64061422 +Sn 6.95518430 7.46388338 4.20072604 0.31541647 -1.43087270 1.33507997 +Sn 7.08218364 7.35711138 15.73853305 2.14533358 -1.98379861 0.25695971 +Sn 7.40762812 11.61108531 4.43640340 -1.19747782 -0.13182148 -0.27640240 +Sn 7.07551270 11.83045224 15.75409102 0.15080212 -1.04681143 0.10045586 +Sn 2.83486666 2.75241001 4.33542248 1.06062792 -0.75926664 -0.16283944 +Sn 7.09822311 16.20683028 4.26185203 0.67963599 -0.35436209 0.66211375 +Sn 11.01331575 2.75453962 4.39385255 0.48621094 -0.36109428 0.16536586 +Sn 11.13449792 2.91090668 15.66497702 -0.94881075 -1.05776762 0.73209357 +Sn 11.07326783 7.48692154 4.28303089 0.14664534 -0.65602066 0.28890926 +Sn 11.08441342 7.21129736 15.95267734 -0.34710791 0.02758034 -0.31621644 +Sn 11.10807655 11.64503314 3.91470935 -0.10132651 -0.52199301 3.42899492 +Sn 11.23661774 11.80239925 15.61502759 -1.31232469 -0.83034896 4.21948238 +Sn 11.17968339 16.12862913 4.33319494 -0.42394899 0.47759071 1.09130586 +Sn 11.18364049 16.16961409 15.80320800 -0.56916653 -0.77691463 0.33899790 +Sn 15.13114011 2.77751283 4.33686700 -0.89211567 -0.75181351 0.43784057 +Sn 15.10523515 3.05861595 15.71782052 -1.89917411 -3.00388955 1.38572328 +Sn 15.09021982 7.17659891 4.21313205 -0.15599317 0.33052475 0.24796132 +Sn 15.08830876 7.41022395 15.80585404 0.23894707 -0.74673124 0.08908473 +Sn 14.94672492 11.61218971 4.38886617 0.53335516 0.35429470 -0.47139707 +Sn 6.96169742 16.08714927 15.67682082 0.06939504 -0.35884645 1.02744221 +Sn 15.03326456 11.69511456 15.62247125 0.10879875 -0.37634521 1.42584034 +Sn 13.06148011 15.10558300 18.55603947 0.25412624 -0.67239382 -0.60981666 +Sn 13.04823267 10.38374024 18.63823610 0.94362891 0.76346971 -0.45457150 +Sn 1.05509049 1.50178280 18.52819699 -0.33591384 0.18212263 -0.22587810 +Sn 0.99040556 6.23754947 7.09959161 -0.37335439 -0.49316900 0.81395781 +Sn 0.88900728 6.10385896 18.42882352 -0.67995838 1.27948125 0.07757973 +Sn 1.33188051 10.48700221 7.10819308 -1.29520941 0.60563224 0.02440933 +Sn 1.24566375 10.58655235 18.53196401 -1.41847720 0.35230551 0.07903065 +Sn 0.98973052 15.09672803 6.84944088 -0.13913031 0.22645090 -0.26157682 +Sn 0.91605881 14.87783571 18.35596263 0.27125278 1.48559770 0.15648185 +Sn 5.08440961 1.64599201 7.13771027 -0.02170772 0.26484436 0.03431205 +Sn 5.01121780 1.69655641 18.59141850 -0.13678445 -0.57108482 -0.75876857 +Sn 4.95199707 6.05395175 7.27308928 0.37985783 1.07274574 -0.24799226 +Sn 4.91952574 5.95727634 18.61880105 0.43152206 1.07806198 -0.61657114 +Sn 4.89137702 10.77463939 7.28059288 0.63626331 -0.68841137 -3.91630385 +Sn 4.95891496 10.65581329 18.42418471 0.43458616 -0.14751982 0.74679698 +Sn 13.06979120 14.98060616 6.95335889 0.54645801 0.59640924 0.43494374 +Sn 5.11789125 14.87304226 7.35697412 0.13397485 0.26598522 -1.96431314 +Sn 8.94435670 1.50839231 7.18172989 0.37486878 -0.28222087 -0.33354257 +Sn 9.03360278 1.59285222 18.74822898 -0.29573927 1.39935439 -2.20360646 +Sn 9.06784666 6.11782984 7.13480932 -0.35151571 0.02217058 -0.25956076 +Sn 9.00421000 6.11673042 18.60611039 0.36539889 -0.36491934 -0.40358820 +Sn 8.85829052 10.55936245 7.18753636 0.06054827 -0.67409455 -0.24174929 +Sn 8.94453961 10.52043823 18.69668356 0.92582512 1.06900716 -1.29153665 +Sn 9.10522877 15.07609835 7.09369042 -0.39302976 0.33536977 -0.92910604 +Sn 9.16032541 14.80725683 18.65423728 0.08194968 0.58203643 -0.00864658 +Sn 13.00404882 1.51270119 7.37022286 0.07481427 0.07584143 -1.17247794 +Sn 13.19728282 1.74936431 18.46953719 -0.18359093 -0.08591595 -0.06009337 +Sn 13.00262328 6.23018506 7.19782741 0.03138824 0.15978974 -0.99363935 +Sn 13.20149588 6.09388623 18.70579208 -0.58275128 0.27218798 -0.16629847 +Sn 13.08115365 10.45695397 7.28246964 -0.04937522 0.42841325 -0.15596765 +Sn 4.92763171 14.76150492 18.65141437 1.44061470 2.15495391 -0.36372283 +Sn 12.99716825 14.00928614 1.51994704 0.20477333 0.21564214 0.17443260 +Sn 14.91310943 16.17298371 4.55301688 0.66431758 0.30060086 -0.80779117 +Sn 3.08592611 3.90088837 9.95070075 0.05508254 0.48603479 1.50316117 +Sn 1.08898864 0.64135609 12.81760515 -0.71092748 -0.39602631 0.52058986 +Sn 1.05329526 5.20734644 1.75801669 -1.94649368 -1.88648384 -2.34219609 +Sn 1.00415285 4.95465720 13.03828560 -0.02767224 0.00425216 -0.47429475 +Sn 1.09497393 9.31025447 1.25665739 -0.18346279 0.93401638 0.86374092 +Sn 1.17648374 9.41869125 12.86688505 -0.82612534 -0.21127563 -0.40278330 +Sn 1.08483865 13.97567448 1.29127904 -0.72911085 -0.52051070 0.49746537 +Sn 1.18564233 13.80091518 12.69678898 -0.62923896 0.39154107 0.06195089 +Sn 4.99931287 0.30396617 1.56013214 0.41799838 0.87946162 0.01194397 +Sn 4.86146943 0.68449878 12.91981985 1.76359228 -0.92799035 -0.09491288 +Sn 5.03178083 4.99249232 1.27120513 0.25831117 -0.07834135 0.14412605 +Sn 4.89758287 4.84359501 12.82972880 0.63849775 0.22711863 -0.23997145 +Sn 4.96828445 9.45636870 1.33197303 -0.00310395 0.60795041 0.19932006 +Sn 5.20293071 9.25180123 12.83084519 -0.15674358 0.35878560 0.50785101 +Sn 0.91739699 0.56838510 1.32463189 0.35891370 -0.05215162 0.43113219 +Sn 5.19133789 13.97398157 1.36312786 -0.93877726 -0.67472960 -0.14737312 +Sn 9.16797336 0.65592598 1.43439870 -1.14508065 -0.36991906 -0.00920326 +Sn 8.93294229 0.60374964 12.98338458 -0.25800298 0.08285319 0.02676119 +Sn 9.19172401 5.06683785 1.37181651 -1.77443935 -1.61767801 -0.47547959 +Sn 8.99561915 4.89186928 12.77052601 -0.51469449 -0.14097646 0.61725755 +Sn 9.06166205 9.22757485 1.43398957 -0.47798460 0.55366462 -0.99024949 +Sn 9.18093461 9.42439994 12.85014570 -0.06653110 0.29504876 -0.14606313 +Sn 8.91607751 13.85624563 1.49749184 2.61861252 -2.66227321 -0.40933302 +Sn 8.80438324 13.88158567 13.06471696 1.57574578 -0.78822258 -0.81675205 +Sn 13.02931268 0.53647987 1.44236474 0.70341295 -0.30362016 -0.61057250 +Sn 12.98845546 0.63392673 12.76143396 0.28958423 -0.15330260 0.61024412 +Sn 13.11672734 4.93428342 1.60730647 0.08459778 -0.16549681 -1.60324151 +Sn 12.92772762 5.04715703 12.88172155 0.34109173 -0.34536995 -0.45268989 +Sn 12.86788526 9.29335014 1.31295626 0.72371708 0.65225222 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15.08774794 3.89742496 10.01484576 0.64224585 0.76391643 -0.30411143 +Sn 15.23057713 3.90368835 21.66969964 -1.01045009 0.97874980 0.07728394 +Sn 15.00188012 8.31280552 9.93554299 0.92586566 0.38530633 0.21086127 +Sn 15.14930992 8.48988235 21.70706846 -0.25847838 -0.81750194 -1.13709864 +Sn 15.10102917 12.97384102 10.08099933 -0.25957176 -0.33569328 -0.45058034 +Sn 7.23224395 17.06040120 21.63763640 -0.24959362 -0.05157844 -0.51417941 +Sn 12.83417823 13.85443189 12.82750378 1.12688351 -0.30866234 -0.43422494 +S 13.25815126 15.42591305 21.00664049 -0.99099450 0.00016134 1.09576998 +S 2.78796302 4.60589992 18.76207654 0.89241980 -1.81465497 0.75983303 +S 2.98427413 8.75523021 7.71938165 0.34367567 -0.57675181 -1.34215888 +S 3.04475662 8.95945762 18.64393113 0.64525834 -1.05072454 0.59549570 +S 2.87489553 13.40087705 7.45362352 0.38716306 -0.49298378 -1.18439107 +S 2.97895247 13.42094083 18.82063543 -0.81986229 -2.02244981 0.29979707 +S 2.89442942 0.16898245 7.36010800 1.46822093 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-4.24749683 +S 10.82981113 15.64770927 1.97811389 0.65573380 -0.01311708 -1.39176137 +S 11.24947120 15.67397575 13.25856082 -1.32164318 0.52032549 -0.31670921 +S 15.08651996 2.31420522 1.76297332 -0.28923942 -0.11392952 -0.39603985 +S 15.19013384 2.44889478 13.30009732 -0.12303498 -0.52470365 -1.20951281 +S 15.02132103 6.91030841 1.62102749 0.08822042 -0.08881698 0.21928859 +S 15.05917676 6.61067585 13.12443001 -0.11724164 0.43257462 0.25257019 +S 15.22392131 11.14760739 1.65098516 -0.69827981 -0.22947955 0.15407698 +S 14.98421289 11.15694160 13.24075838 0.19102987 -0.22605233 -1.58969611 +S 1.14179037 0.16543772 3.99273121 -0.28204467 -0.00840831 -0.09191073 +S 12.97186610 15.58455209 9.61236044 0.93690808 0.04750852 0.22950897 +256 +Lattice="16.08773809 -0.0 0.0 -0.0 17.79571832 0.0 0.0 0.0 22.88171937" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1105.29958513 stress="-0.014366249563988145 0.0001730212115201026 0.0002258983967817988 0.0001730212115201026 -0.008935017234774021 -0.0007217089395691175 0.0002258983967817988 -0.0007217089395691175 -0.014313427547425614" free_energy=-1105.29958513 pbc="T T T" +Sn 1.15279824 1.57257987 7.07407506 -1.19487113 0.67403924 0.26334181 +Sn 12.99117364 9.57185829 12.96592056 1.27292686 -1.05675448 -0.96025186 +Sn 3.07286432 2.92297788 15.82314347 0.48684214 -0.70948155 0.84921755 +Sn 2.84396042 7.20066691 4.53636699 1.37191789 -0.25320061 -0.04448884 +Sn 2.94701010 7.26409067 15.57775808 0.97114955 0.09732605 1.55082617 +Sn 3.05550790 11.52148173 4.33675099 -0.11765091 0.69928373 -0.66490089 +Sn 3.05661264 11.86908247 15.86296315 1.06173437 -1.95599149 0.71856502 +Sn 3.01765651 16.22917725 4.39752598 0.11590924 -0.21165042 -0.43281471 +Sn 2.81209946 16.17322573 15.95522796 1.04165920 -0.43065511 -0.41665034 +Sn 7.04879129 2.85346050 4.55219336 0.35431016 -1.25886145 -0.50069926 +Sn 6.92776017 2.80564786 15.99591029 0.05941802 0.40839103 -0.75636983 +Sn 7.04415721 7.10199731 4.21529780 -0.42647815 0.55357849 0.45687059 +Sn 7.28298178 7.04494103 15.72743793 -0.99636368 0.71534181 -0.04392572 +Sn 7.08192639 11.97963499 4.52400881 -0.93071658 -0.75196740 -0.25970733 +Sn 6.78565300 11.83674374 15.75127817 2.03621144 -2.20642097 0.11011164 +Sn 3.02545616 2.77982147 4.40679994 0.18170400 0.65914562 -0.43893549 +Sn 7.02395198 16.15779863 4.18445805 0.11067009 -0.10587990 1.77475626 +Sn 10.84102090 2.90651488 4.20830789 1.19589044 -1.38336796 1.18915206 +Sn 10.99337451 2.83164580 15.71493124 0.01127360 -0.36713599 -0.05938466 +Sn 11.07182444 7.21382257 4.34328555 0.09929158 0.04473185 0.08790136 +Sn 10.94668838 7.13353310 15.59601678 0.22565423 0.24481616 0.69044544 +Sn 11.25927008 11.77419624 4.11801526 -0.90992305 0.19529514 2.06300101 +Sn 11.16562512 11.77707274 15.70520697 -0.79251941 -0.93082113 0.74384120 +Sn 11.20931250 16.01783868 4.43645030 -1.02751672 -0.02480722 0.11984483 +Sn 11.02535436 16.21419753 15.76173237 0.31094855 -1.48444251 -0.00906353 +Sn 15.05913718 3.10549148 4.47115478 1.28641042 -1.02842019 -0.07691333 +Sn 15.26888590 2.79445346 15.68244652 -0.82616202 -0.05491122 0.25669174 +Sn 15.13203137 7.34305277 4.42477765 0.10536687 -1.38305062 -0.17403534 +Sn 15.00745999 7.15113431 15.88104246 0.20106835 -0.12063328 -0.57493695 +Sn 15.04919512 11.53754931 4.59585992 1.07660798 0.84628343 -1.87314102 +Sn 7.03890135 16.21055421 15.74384916 -0.38915324 0.16651575 -0.36241939 +Sn 15.14620660 11.57962942 15.74134338 -0.10767135 0.15145376 0.09927119 +Sn 13.17790530 15.06602739 18.52313190 0.07535709 1.07867970 -0.02858042 +Sn 13.00527406 10.45488432 18.48825558 0.55114651 0.28877729 -0.84141510 +Sn 1.12242057 1.66866020 18.87694552 -0.13931340 -0.63002231 -4.09070312 +Sn 0.98951945 6.23011459 7.06585183 0.15372202 -0.32216114 0.22140301 +Sn 1.06319726 6.05288597 18.59676710 -0.31880725 -0.06948580 0.15124791 +Sn 0.97233822 10.55981339 7.13111141 0.42073901 -0.37774650 -0.09779056 +Sn 1.03663207 10.56590167 18.47187204 0.25721648 -0.19680877 0.09471336 +Sn 0.70161876 14.80742073 7.02616555 2.40556386 1.52801193 0.17402897 +Sn 1.14689951 15.13082659 18.69856444 -0.09213254 -0.11664249 -0.21024486 +Sn 5.18461160 1.74633495 7.06266487 0.05379269 -0.22919102 0.30059679 +Sn 5.02409555 1.63072613 18.67514911 -0.80245060 1.14642876 0.17578794 +Sn 5.13207935 6.14749477 7.44940436 0.26217590 -1.13902002 -8.24729536 +Sn 4.83687804 6.22035774 18.83515778 1.23878589 0.29845942 -2.19762311 +Sn 4.89766524 10.53158939 6.84837619 0.75375287 0.37617035 0.58312560 +Sn 5.06505558 10.61222090 18.52232005 -0.29559764 0.08004779 0.64323136 +Sn 13.05112106 14.88438756 7.03021378 0.86571152 1.34315872 -0.19769612 +Sn 5.02835044 15.14605545 7.16634743 -0.11148785 -0.80865976 0.35807320 +Sn 9.03180594 1.69140615 7.18523949 0.98506165 0.27548779 -0.72012095 +Sn 9.10843908 1.78526895 18.71434825 -0.05223463 -0.10112202 0.48395003 +Sn 9.09210487 6.24163447 6.98896536 -0.53814642 -0.33812462 0.38374961 +Sn 9.03252651 6.44346248 18.50374856 -0.14591128 -1.25484190 0.76787277 +Sn 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2.32436301 1.62567111 0.27683952 -0.05094244 0.51315740 +S 7.01119971 2.41330957 13.15490983 0.52435550 -0.25352247 0.35365137 +S 7.08148591 6.79769390 1.64471465 -0.29921843 0.01320761 -0.05354041 +S 6.84301158 6.83195315 13.08274341 1.32641892 0.77999991 0.31941135 +S 7.09663927 11.43184879 1.78897291 0.36943579 -0.64228381 0.03741784 +S 7.20542520 11.37815146 13.05948757 -0.68383424 -0.59640855 0.31294039 +S 7.05685719 15.58918343 1.88519923 0.33984191 -0.59871009 -2.27428806 +S 6.99330741 15.51381287 12.96794994 -0.60060407 1.27424693 0.76734681 +S 10.96182823 2.28095819 1.73456727 0.31117329 1.04770947 -0.18151386 +S 11.17676395 2.59355012 13.09143411 -0.72250119 -1.04990063 -0.05024987 +S 11.04116797 6.76009048 1.82207520 0.22076472 -0.13761224 -0.31930422 +S 10.81008080 6.59447926 13.13053188 0.79595176 1.32043363 -0.59094796 +S 11.16712852 11.35607712 1.80580996 -0.29705399 -0.63447229 -1.83279389 +S 11.20819762 11.18465132 13.16030260 -0.80228517 1.21984603 0.08029249 +S 11.14547201 15.37000923 1.88349866 -0.47029923 0.81432535 -0.17802505 +S 10.88885731 15.49204336 13.00884301 0.65721683 0.69455902 0.44860441 +S 14.98441945 2.44884175 1.63600907 0.02713480 0.30413738 0.70964872 +S 14.82466612 2.25209887 13.06501397 3.82412949 3.23929353 0.41731880 +S 15.10085317 6.58947172 1.60586103 -1.01359558 0.91680753 0.55151982 +S 15.10112811 6.83075550 13.17818466 0.26579020 -0.59913830 0.18148572 +S 15.21943573 11.30577538 1.87007350 -0.27456312 -0.94736343 -0.24410676 +S 15.26711367 11.24063629 13.12835239 -0.99498031 0.32433685 0.09519095 +S 0.94753495 0.01996537 3.78808649 0.01351301 -0.06405672 1.42763492 +S 13.10763551 15.42972774 9.66835933 -0.31088832 -0.39989700 0.02384720 +256 +Lattice="16.08773809 -0.0 0.0 -0.0 17.79571832 0.0 0.0 0.0 22.88171937" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1108.38995417 stress="-0.011144797132967876 -0.0015107581327652836 -1.0563111320117448e-05 -0.0015107581327652836 -0.00447727898839154 -0.0005181271772555877 -1.0563111320117448e-05 -0.0005181271772555877 -0.014012557154148184" free_energy=-1108.38995417 pbc="T T T" +Sn 0.79062143 1.77849341 6.87632415 1.07161347 -0.67695123 1.16099883 +Sn 12.99865138 9.43092990 12.95269950 0.40551210 -0.33259384 -0.67460835 +Sn 3.09276678 2.84248891 15.70344782 -0.09113180 -0.25540911 0.02849568 +Sn 3.17362745 7.02109459 4.15002564 -0.33915611 0.91461213 0.45806341 +Sn 2.73623596 7.32235368 15.93564167 1.17188810 -0.58977792 -0.15926449 +Sn 3.03072972 11.64119318 4.33234718 -0.06731538 0.33328324 -0.42776264 +Sn 3.00567436 11.76820922 15.83866666 -0.24382969 -0.27493926 0.00819591 +Sn 3.03976878 16.29536184 4.39590916 -0.57881224 -1.48611201 0.26523260 +Sn 3.08753601 16.18828661 15.63823858 -0.65451662 -0.36797989 0.37975202 +Sn 6.91571754 2.86539164 4.19518042 0.80794543 0.15997059 1.33853699 +Sn 6.84263786 2.84777620 15.59184018 1.27140032 -0.51598148 2.04410083 +Sn 7.08895851 7.45386421 4.25340410 -0.64769626 -0.36110980 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1.04996671 14.84700125 7.17153860 -0.51933458 0.11387389 -0.79969472 +Sn 0.97531558 15.07775121 18.68933715 -0.00603420 -0.39643615 -1.19647244 +Sn 4.99021622 1.76917611 6.94531871 0.04218836 -0.85229911 1.04809952 +Sn 5.23300658 1.74334171 18.68705402 -0.64888216 0.12417788 -0.60419770 +Sn 4.84136958 6.13231146 7.02806061 0.71989164 -0.10076736 -0.60216440 +Sn 4.90529436 6.14731307 18.77700983 0.09640085 0.41031923 -0.40228599 +Sn 5.07591802 10.53115481 7.11248272 -0.27198637 0.30048778 -0.60389756 +Sn 4.71385495 10.69080625 18.57821552 0.94547248 -0.08868717 0.36736777 +Sn 12.86612607 15.02995280 6.90304428 0.94207300 -0.36977434 0.36848022 +Sn 4.81290602 14.95173190 7.04928638 0.65317992 0.24449527 0.06125938 +Sn 9.07604175 1.63932378 7.11626918 -0.68321139 -0.10696641 0.16948579 +Sn 9.20006663 1.58579870 18.50210565 -1.46128483 1.53909107 -0.59389789 +Sn 9.15571708 6.15256406 7.17205161 -0.44657881 0.04463608 -0.45453498 +Sn 8.97837679 6.21188929 18.33967062 0.02421378 -0.38450809 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10.91776857 21.18121680 0.17414487 0.75388433 0.02662292 +S 5.11860056 15.49445451 9.70052119 -0.43834981 -0.31629610 0.03139593 +S 0.98882349 2.04653448 20.98583895 -0.37545244 0.14511558 1.28414602 +S 4.96119250 15.40163044 21.04384937 0.60543544 0.36776384 0.29257898 +S 9.04038569 2.36205345 21.12730587 -0.89323325 -1.90479771 -0.11653613 +S 9.09891288 6.63428917 9.74249015 -0.78455561 -1.28642703 -0.04066582 +S 9.09264880 6.73492645 20.99691302 -0.24556206 -0.59176860 0.18177344 +S 8.95845969 11.04105767 9.63031778 0.40834806 0.42419835 0.20424047 +S 9.30649136 10.85084030 20.98769832 -0.35008500 0.57022447 2.91941108 +S 9.16052184 15.49531208 9.54885154 -0.28767227 -0.17701685 0.67739862 +S 8.82488127 15.41721237 21.29306814 0.59154797 -0.25747530 -0.31518484 +S 13.00636722 2.16571472 9.81262468 0.71831408 -1.24831511 -0.94043697 +S 12.80901990 2.10160635 21.40158812 1.22784962 -0.65720820 -0.48983434 +S 12.75716542 6.55480459 9.56345694 0.89595487 0.05036856 1.20718552 +S 13.01240431 6.36034473 21.09102278 0.36727237 0.57568913 1.19301097 +S 13.12251249 11.00142892 9.83424150 -0.36609089 0.36652265 0.09099627 +S 13.11204902 11.10310529 21.30025597 -0.11887992 -0.30111578 -0.56139286 +S 8.99567690 2.08535050 9.77764608 -0.18544342 0.03797648 -0.02330181 +S 1.25348914 2.06914785 9.95918438 -0.82239609 0.23030115 -0.75827071 +S 15.14552946 15.59990677 13.21422840 -0.40806710 0.07563170 -0.92323089 +S 15.20964602 15.48949021 1.73090208 -0.73863051 1.08048332 -0.33562035 +S 3.11800152 2.43852682 12.99527620 -0.14802566 -0.15072751 0.52562610 +S 3.00589187 6.68121559 1.61224297 -0.16046718 0.27147204 -0.09026582 +S 3.14718371 6.83645885 13.11426595 -0.48841211 -0.62021562 0.15870564 +S 2.97591188 11.23540844 1.60954407 -0.47068384 0.18838757 0.57592797 +S 3.10305714 11.02171354 13.34767573 0.03579064 0.65307115 -0.62581049 +S 2.87217557 15.61582273 1.62857503 1.04769813 1.23737376 0.40888219 +S 3.01565262 15.40955665 13.11934592 0.52010307 0.63670937 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0.54890773 -2.28563784 +S 11.08277456 15.73741447 1.67026094 -0.29729406 -0.15496737 0.37188842 +S 11.19212629 15.71247537 13.28755104 -0.50066250 -0.57043497 -0.70046116 +S 15.08022580 2.33699263 1.61307289 0.48769020 0.25269523 0.51369558 +S 15.08990177 2.27062475 13.12358796 0.32023189 0.12144154 0.37711449 +S 15.06400453 6.71422255 1.88921314 -0.35616883 0.32948521 -0.91767890 +S 15.14594018 6.75712856 12.94475268 0.14809830 -0.10271610 0.89556541 +S 14.77848450 11.22494812 1.64971385 0.53158765 -0.28052090 -0.46487258 +S 15.14993364 11.16681449 13.22053026 -0.22847556 -0.05349878 -0.01986232 +S 0.79578366 17.60719012 4.14974373 1.77717676 2.69126739 -1.07589272 +S 13.02869491 15.37739854 9.58868450 0.35168519 0.23827876 0.26956082 +256 +Lattice="16.08773809 -0.0 0.0 -0.0 17.79571832 0.0 0.0 0.0 22.88171937" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1105.90952555 stress="-0.014057019237213926 -0.001269216504348083 -0.0006058038279920456 -0.001269216504348083 -0.008364775684536066 0.0002532200537275497 -0.0006058038279920456 0.0002532200537275497 -0.011814587789046834" free_energy=-1105.90952555 pbc="T T T" +Sn 0.91838816 1.70909794 6.97500523 0.60265724 -0.26050114 0.68046474 +Sn 13.04467518 9.40401228 13.06271435 0.03827578 0.29886069 -3.34199486 +Sn 2.90034585 2.67976415 15.76080520 0.37902452 0.01107384 -0.88523707 +Sn 2.96722177 7.13469000 4.24759420 0.43241214 0.06461520 0.15111201 +Sn 2.72947879 7.09487706 15.88743675 1.20222249 0.41122501 -1.49143971 +Sn 3.06971562 11.74016228 4.36509595 0.65267472 -0.66170828 -0.34173795 +Sn 2.90287967 11.75451809 15.73361851 1.94351025 -1.04782963 -0.35529119 +Sn 3.03755897 16.29106204 4.26048119 0.52645726 -1.24380810 0.90956387 +Sn 3.17680317 16.07640030 15.79310938 -0.82262895 -0.26268416 -0.47907804 +Sn 7.02225086 2.59037893 4.19762556 0.07418538 0.80586699 0.58654571 +Sn 7.16308292 2.76810761 15.84601375 -0.43312057 0.50398367 -0.69965520 +Sn 7.30455221 7.19282060 4.42802983 -1.08111421 -0.04593591 -0.28434319 +Sn 6.95607395 7.40456705 15.61831364 0.46906029 -0.81496612 0.96354732 +Sn 7.01152163 11.61576986 4.31100402 -0.48867691 0.40162022 0.99796320 +Sn 7.18878501 11.79645317 15.75945129 -0.70357465 -0.56040286 1.10201418 +Sn 2.95663362 2.69307054 4.31925082 0.53612317 0.57388005 -0.05760652 +Sn 7.16720669 16.27250680 4.36079556 -0.85173388 -0.18318592 -0.26834437 +Sn 11.05948337 2.66631468 4.31301784 -0.51513086 0.50084895 0.30308803 +Sn 11.08772379 2.82352953 15.90162410 -0.03074885 0.30321950 -1.00549453 +Sn 11.12301176 7.26731401 4.41153783 0.37012336 -0.70652312 0.03498350 +Sn 11.02328838 7.36008701 15.84165867 -0.32648465 -0.56915162 -0.75540718 +Sn 10.89285543 11.71512513 4.48426463 0.80707878 -0.07810589 -0.61519416 +Sn 11.08236014 11.68500232 15.88162548 0.40442781 0.22795349 -0.43543047 +Sn 10.93284424 16.18515509 4.38762255 0.22311879 0.17224359 -0.43674882 +Sn 10.98805446 16.22256650 15.75155664 0.46846509 -0.07397988 0.15877055 +Sn 15.01345846 2.85043363 4.41700885 0.25266536 0.43338781 -0.27070948 +Sn 15.09978768 2.58268139 15.79965607 -0.34822316 0.00436744 0.11303350 +Sn 15.38391918 7.27047026 4.45286107 -2.12560150 -1.62341860 0.14416621 +Sn 15.09755744 7.40269885 15.71810494 -0.68998011 -1.39943345 0.19398348 +Sn 15.01478039 11.82901417 4.42768134 1.49475632 -1.15998140 0.93039504 +Sn 7.07672571 16.40886614 15.93176596 0.21536088 -1.43397913 0.05990708 +Sn 15.36915900 11.68117054 15.65068212 -1.72258266 -0.56302474 0.98156024 +Sn 13.13831789 14.86177472 18.77272180 -0.99806809 1.02787001 -0.95528506 +Sn 13.06220760 10.36857260 18.54943535 0.04742800 0.69080093 -0.20893306 +Sn 1.02956327 1.49382990 18.70064416 -0.47118220 0.08677399 -2.47907263 +Sn 0.96409342 6.30473791 7.23852964 0.45020448 -0.95419803 -1.00859275 +Sn 1.43616959 6.14397513 18.40510364 -1.39923491 -0.23732697 1.83467206 +Sn 0.78153604 10.47680331 7.03669343 2.75433414 2.14504631 -0.05783352 +Sn 1.17630484 10.64471872 18.50610424 -0.60245765 -0.12068580 0.62626280 +Sn 1.08365829 15.03644148 7.19476835 -0.09963665 -0.13133556 -0.77887677 +Sn 1.17344283 15.12137083 18.50508440 -0.73500535 0.04521482 0.72128146 +Sn 5.32567130 1.58692677 7.28943620 -0.69551734 0.36481360 -0.05080636 +Sn 5.02814741 1.67575215 18.46655753 0.49768771 0.07506624 0.51493533 +Sn 5.21984632 5.78574750 7.23073613 -4.38083241 3.05338431 -2.11133064 +Sn 5.12360223 6.11979716 18.63370071 0.56361347 -0.12597624 0.46207236 +Sn 4.97361979 10.57372395 7.41777130 0.92856637 0.10792839 -2.54345157 +Sn 4.96585022 10.66081086 18.56995727 1.08620945 0.10236114 0.03208959 +Sn 13.21237264 15.07712587 7.11966506 -0.38979800 0.16695292 0.30792470 +Sn 5.01550132 14.91344495 7.13254747 -0.00234389 -0.33991551 -0.26879372 +Sn 9.04307508 1.66637060 7.15651447 0.86503262 0.62259166 -0.21902682 +Sn 9.21802296 1.77083396 18.50441556 -0.34819960 -0.50979376 0.23321358 +Sn 8.89112543 6.22392471 6.94737372 1.04628178 0.44611069 0.97927031 +Sn 9.27044437 5.95412916 18.29924731 -1.35403430 0.71157162 1.00622394 +Sn 9.35698610 10.61311495 6.92426753 -1.28588170 -0.67297229 1.45186924 +Sn 9.04339281 10.41440778 18.67961265 -0.71294105 0.77659660 -0.43823535 +Sn 9.08189833 15.05615700 7.07132743 -0.60574262 -0.54192898 -0.12409747 +Sn 8.99998536 15.30454287 18.67038743 0.19638898 -0.84331576 0.18312345 +Sn 13.11173402 1.60124129 7.07610788 0.03034929 -0.17847691 0.40734179 +Sn 13.12461419 1.95349223 18.50596031 0.33914064 -0.89262765 0.29596767 +Sn 13.17458769 5.88532611 7.06183723 -0.61979169 -0.19869854 0.31938139 +Sn 12.99846235 6.03996823 18.41210613 0.58253019 -0.51614774 -0.43906415 +Sn 13.14939429 10.73683239 7.02844708 -0.06344871 -0.21488410 -0.12438737 +Sn 4.91658570 15.00733106 18.52577725 0.83149741 -0.21417194 0.19555754 +Sn 12.96655281 13.87878373 1.50324636 0.29266042 0.38067372 -0.82390504 +Sn 15.02044103 16.15085403 4.36777929 0.69100101 -1.04767939 0.32620114 +Sn 2.89459754 3.67189520 9.93301570 0.30764264 0.56400666 1.37070114 +Sn 0.71814923 0.49411325 12.77036606 1.73840639 -0.26180421 0.36459257 +Sn 0.91165077 5.20674636 1.32174330 2.80928947 -2.51796854 -1.12668598 +Sn 1.00671611 4.99213925 12.96628118 -0.14218548 -0.50655977 -1.16720807 +Sn 1.01512936 9.55663014 1.36982077 0.68480702 -0.72780661 -0.17351660 +Sn 1.06891243 9.34090350 12.80090126 -0.08898296 0.34535078 -0.79238166 +Sn 0.91942533 13.95744757 1.59538052 0.59600810 -0.28863759 -0.46613309 +Sn 0.92655349 13.90593662 12.69416353 0.51366664 0.14155429 0.05758525 +Sn 5.16566765 0.64124469 1.31358780 -0.73055833 -1.44837464 -0.30437358 +Sn 5.01242165 0.46021472 12.93500736 -0.06662078 1.02263363 -0.95645325 +Sn 5.21077364 4.92752015 1.51902468 -0.73928319 -0.09164253 0.21022108 +Sn 5.00882218 5.23270516 12.82883824 0.46341276 -0.42914652 -1.58407907 +Sn 5.31059999 9.52313824 1.45341981 -2.97248419 -2.31035785 -0.20532841 +Sn 5.22063527 9.71028193 12.86229932 -1.92986938 -1.66179722 -0.86573935 +Sn 0.98908942 0.54309899 1.56319715 0.49910412 -0.52817435 -0.28714827 +Sn 5.11939722 13.76201072 1.38518790 -0.37730906 0.54098008 0.37738432 +Sn 9.20952799 0.67655050 1.42515380 -0.15124667 -0.91127284 -1.34375750 +Sn 9.07637010 0.65764896 12.89754930 -0.74984286 0.00996295 -0.65391553 +Sn 9.09242229 5.17636872 1.24820122 -0.48712339 -0.26342818 -0.02936796 +Sn 9.03802546 4.94524416 12.89662167 0.25045200 0.22001320 -3.01599378 +Sn 8.95825248 9.63223436 1.26707658 0.42936265 -0.33385195 0.27411623 +Sn 9.04045053 9.40632003 12.94481103 0.56238825 -0.38108960 -0.95037884 +Sn 9.01489178 14.02261656 1.53950565 1.14171786 -1.44872591 -1.70817813 +Sn 9.15387374 13.75477605 12.86357315 0.26139208 0.50298245 -1.18108853 +Sn 13.22902023 0.69069988 1.29339308 -2.33208394 -2.87574834 -0.83654218 +Sn 13.04912972 0.51916748 12.83548446 -0.17214997 -0.00475806 0.12026999 +Sn 13.01507133 4.93653208 1.42799639 0.74969635 -0.36151532 -0.56809526 +Sn 13.00094453 5.16342696 12.75808865 -0.16851252 -0.31593070 0.17598593 +Sn 13.04459748 9.46751363 1.40683607 0.42530623 -0.11631135 0.17744171 +Sn 5.16401994 14.12578919 12.85395504 -1.41351908 -1.07203533 -0.24886228 +Sn 15.06468327 16.01982380 15.86383700 -0.01561668 0.35067547 0.04803901 +Sn 15.20232465 17.42351002 21.61419636 -0.65909996 -0.84341666 -0.66834224 +Sn 15.03677362 12.70233388 21.17554122 -0.02704247 0.15867100 1.97913213 +Sn 2.90214719 3.70518903 21.48579491 0.37296893 0.72148381 0.72040671 +Sn 2.99491311 8.32879266 9.97365089 0.80190762 0.21527233 0.32605996 +Sn 3.08012005 8.46424798 21.45773346 -0.60128201 -0.49494678 0.56958376 +Sn 3.00226617 12.66790326 10.22451508 -0.11714423 -0.51301295 -0.34576202 +Sn 3.06074156 12.81688475 21.36793094 -0.25485328 -0.20938605 1.67812175 +Sn 3.09138436 17.18576901 10.21220151 -0.94478104 0.91426615 -0.47780103 +Sn 2.89103137 17.08933365 21.59144896 0.59900208 -0.11880555 0.06200738 +Sn 7.17364613 3.88172825 10.03205488 0.21145329 1.28834509 1.24949947 +Sn 6.81749240 3.83289983 21.36080878 0.97253893 1.01569103 2.43304122 +Sn 7.04328574 8.30776684 10.35952042 0.35154524 -0.74952705 -1.31009157 +Sn 6.78898236 8.63409707 21.59672640 0.42569443 -0.67687033 -0.28207365 +Sn 7.12204664 12.94651374 10.29668105 0.33885157 -1.03657934 -1.17750207 +Sn 7.25070157 12.90189009 21.63657057 -0.68816471 0.18782459 -0.44268560 +Sn 15.32568044 17.13616487 10.13942689 -1.07938544 0.58649997 -0.41580478 +Sn 6.88768144 16.96616789 10.21292160 2.37539413 2.23003994 0.50984979 +Sn 11.11478111 3.84728980 10.22679684 -0.50606372 0.72092432 -0.47494753 +Sn 11.08771285 3.88498469 21.41820574 -0.47164560 -0.17420507 3.05464507 +Sn 11.17713944 8.56863036 10.05847480 -0.66098312 -0.67518328 0.13224684 +Sn 11.24129460 8.19406395 21.58090163 -0.72674277 -0.56099034 -0.28383740 +Sn 11.23184837 12.81988119 10.04768057 -1.42821370 0.50451964 0.30156872 +Sn 10.86561664 12.72718578 21.66799678 0.78539032 0.28959357 -0.52907573 +Sn 10.91936207 17.17848682 9.83107329 0.25284661 0.04834315 1.20285638 +Sn 10.85098001 17.30985837 21.50493341 0.58327004 -0.36139809 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8.88339334 0.32097354 3.85625708 0.97179432 -0.54409134 1.18720128 +S 8.83118879 0.31733485 15.47454642 0.88605877 0.30677847 0.10681239 +S 9.11934865 4.65969032 3.86132241 -0.11350361 -0.80500337 0.15045858 +S 8.97091369 4.61500937 15.17446411 0.58053161 -0.67188676 3.71373055 +S 9.24263092 8.91258832 4.08401851 -0.51598159 0.84897923 -0.54556211 +S 9.09169802 9.09767358 15.45252826 0.07556174 0.03007191 0.78520129 +S 9.09976682 13.45050788 3.90544385 -0.29638863 -0.25206689 1.42014442 +S 9.05824260 13.37874843 15.24853018 0.63478558 0.56308145 1.21929792 +S 13.16407500 17.63227568 3.82996530 -1.31153393 1.09434739 0.26568641 +S 13.20644093 0.09485367 15.58735742 -0.53493400 -0.17506558 -0.55231547 +S 12.90505051 4.43906506 3.92772264 0.78970707 0.01240681 0.80299440 +S 13.01628419 4.52550402 15.57050206 0.07705991 -0.27337807 -0.21394906 +S 12.96644035 8.93959261 3.91843564 0.67606170 0.15375669 0.33704276 +S 5.19011136 13.45524225 15.40468075 -0.71178370 0.09151765 0.10412190 +S 15.04409949 17.56041301 7.43130172 0.01552433 0.37985077 0.16795851 +S 14.99169352 17.61518485 18.71595180 0.32720713 0.47410744 0.71089182 +S 3.18420835 2.16998854 1.69028748 -0.77391064 0.61963282 0.10752289 +S 1.09812600 6.64710796 9.64304917 -0.67401507 -0.42372858 0.97835107 +S 0.93930945 6.45861215 21.27284848 0.54127285 0.54892448 -1.00287345 +S 1.00290782 10.91959157 9.76564897 -0.21131005 0.55405236 0.03485763 +S 0.98541836 11.04736180 21.21641895 0.34059917 -0.09576693 -0.72161866 +S 0.93457290 15.35921612 9.71612789 0.75449760 -0.16371634 0.62681227 +S 0.91518991 15.39072487 21.35570890 0.23074836 0.26277026 -0.75548836 +S 5.21731057 2.31423013 9.93588621 -0.76021864 -1.21410073 -0.68343258 +S 5.25501589 1.97869524 21.28138450 -1.52488251 -0.76172801 -0.84450062 +S 5.16874893 6.44406041 9.57125663 -0.60377209 0.86571952 1.81330387 +S 5.05650044 6.65518472 21.36036396 -0.13628988 0.00896280 -0.70418950 +S 5.08046280 10.90471880 9.73384567 0.04243423 0.88834950 2.48401318 +S 4.94388595 10.94170168 21.21147284 0.37969169 0.11404779 -0.31351921 +S 5.01124563 15.68089082 9.85041750 -1.23686416 -2.66545226 -0.91199012 +S 0.91421532 2.18196968 20.98504198 0.09268275 -0.68351522 1.82287707 +S 5.11778813 15.45240144 21.07243711 -0.72402310 0.14636298 0.33800625 +S 8.90897429 2.18531421 21.09616957 0.78399488 -0.35501639 0.22284574 +S 9.11687484 6.27349255 9.59134976 -0.03693666 1.44256674 0.39614994 +S 9.15189206 6.53324312 21.14935790 0.32354859 0.40186148 -0.23835479 +S 9.13481476 10.91154826 9.83959559 -0.02178646 0.84653358 -0.52273093 +S 8.96804605 10.96832924 21.26385596 0.12714517 -0.13400196 0.28805652 +S 8.93130713 15.36212857 9.62499824 0.08766172 -0.29989210 0.23607934 +S 8.98340791 15.40225169 21.29422458 0.12953533 0.15314819 -0.37166852 +S 13.05149397 2.17370873 9.72529683 0.10370810 -0.69928552 -0.33155254 +S 13.23540883 2.08726176 21.18698002 -1.84611045 -1.51915745 -0.71572891 +S 13.16083814 6.62275665 9.86892767 -0.62440527 -0.79614643 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-0.10995417 0.56811695 0.74169229 +S 10.92448907 15.66977686 1.69488351 0.72158709 0.21412737 0.42400115 +S 11.19881059 15.61682036 13.13474784 -0.64181174 0.27045038 0.14092280 +S 14.96189002 2.05116225 1.75743023 2.55807439 2.79237644 1.01368654 +S 15.14122455 2.23030534 13.17916377 -0.99848824 0.73117476 0.12953071 +S 15.30684910 6.58807226 1.81915092 -3.16554302 2.35435931 0.70610955 +S 15.01247534 6.75330337 13.08794259 0.41112631 0.30739938 0.38687136 +S 15.28309925 11.04796472 2.07137497 -1.29036736 0.76079951 -1.09064661 +S 14.96327164 11.22014452 13.23882968 0.66514606 -0.03280660 -0.74329574 +S 1.03276634 17.75610861 4.12013776 -0.52451538 1.17656858 -0.31820600 +S 13.07992921 15.51677212 9.91198923 0.08382045 -0.16973227 -0.63406460 +256 +Lattice="16.08773809 -0.0 0.0 -0.0 17.79571832 0.0 0.0 0.0 22.88171937" Properties=species:S:1:pos:R:3:forces:R:3 energy=-1108.97460754 stress="-0.011870953097857113 -0.002141626594380524 0.0001844066978411373 -0.002141626594380524 -0.00614446910671086 -0.0016713358347863869 0.0001844066978411373 -0.0016713358347863869 -0.012364816751668832" free_energy=-1108.97460754 pbc="T T T" +Sn 0.93782053 1.79866753 7.05846607 -0.18102419 -0.27787342 0.30570195 +Sn 13.20441243 9.50317785 12.68930735 -0.01744494 0.30461349 0.52777010 +Sn 2.96520533 2.65839434 15.78887970 -0.18730925 0.55549098 0.17702876 +Sn 2.93855680 7.18635737 4.21980390 -0.02285400 0.06036501 0.58846579 +Sn 3.12046648 7.28518999 15.54513607 -1.12788029 -1.52928982 3.32300822 +Sn 3.27561213 11.72333287 4.38245128 -2.28369947 -1.73836986 0.65512051 +Sn 3.21835747 11.75100628 15.66810518 -0.88322615 -0.48274749 0.84201734 +Sn 3.09216542 16.16139941 4.35352352 -0.14510616 0.04804148 -0.03723447 +Sn 3.12726066 16.15537325 15.90675098 -0.62051053 -0.37898526 -0.70366594 +Sn 7.09298993 2.89534202 4.29831863 -0.74170098 -1.38571197 0.02573088 +Sn 6.89190881 2.84795504 15.79489255 1.76597453 -0.95470354 1.04223494 +Sn 6.90946391 7.10266553 4.21362743 0.32970261 0.58346611 0.95934664 +Sn 6.99898751 7.14085728 15.85906250 0.73564705 0.14404048 -0.64217050 +Sn 7.16823727 11.48566536 4.43587323 0.10010538 0.41017578 0.22621921 +Sn 6.92243819 11.55668469 15.63882298 1.37509851 -0.40812076 0.95275009 +Sn 3.19510152 2.69146110 4.46641712 -0.81659686 0.13184650 -0.58235811 +Sn 6.96104619 16.07810228 4.31940207 0.40637805 0.53862039 -0.08643911 +Sn 11.02859926 2.97130535 4.60058957 -0.51586868 -0.24500090 -0.89581312 +Sn 10.99780379 2.68032258 15.76069834 0.23698378 0.54623041 0.11816540 +Sn 11.16139228 7.35005307 4.36481519 -0.70359886 -0.28105737 0.28904815 +Sn 11.18090381 7.03642685 15.65282728 -0.46179242 0.47909237 0.67311239 +Sn 11.08752688 11.60343653 4.26885956 -0.15638274 0.44722766 0.81596042 +Sn 11.24838592 11.87083784 15.45627674 -1.78704302 -1.23146204 2.22662153 +Sn 11.20064041 16.23265471 4.32749053 -0.95328216 -0.54358871 0.04700633 +Sn 11.16153288 15.94965261 15.62047070 -0.45940369 0.24613151 0.48820886 +Sn 15.12080679 2.61105773 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1.21382064 14.89426970 7.23417045 -0.58904731 0.23089739 -0.45000598 +Sn 0.99366284 15.02134128 18.61557976 0.59022788 -0.55911919 0.32648170 +Sn 4.86831155 1.59038519 7.30098941 2.72389206 1.63820274 -3.94383212 +Sn 5.02126298 1.68444927 18.53572050 0.13639236 -0.15374749 0.55387228 +Sn 4.95305017 5.98571905 7.13691330 -2.03393076 1.54026717 -0.55969626 +Sn 5.13652455 6.27366303 18.52938913 -0.61232809 -0.47730553 -0.12297452 +Sn 5.17488126 10.53818822 7.21295589 -0.64289430 -0.56037762 -0.60894301 +Sn 5.08826970 10.31592183 18.43248917 -0.59942733 0.71076763 0.16416744 +Sn 13.42777667 14.85261936 6.94684264 -1.78457224 1.77379480 -0.45764841 +Sn 5.27671149 15.12174152 7.15221270 -0.51739115 0.10597797 0.37438103 +Sn 8.98200072 1.67663232 7.23116836 0.08590188 -0.85202268 -0.53111509 +Sn 9.05842632 1.79544650 18.58732999 -0.04375843 -0.15034533 0.21663575 +Sn 9.06207212 6.03736098 7.13625179 0.41112904 0.58360381 -0.22330043 +Sn 8.98820350 6.09203406 18.50452608 -0.03800827 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