From e5a526aafe405da0e449faef47dfec37e1029f69 Mon Sep 17 00:00:00 2001 From: Jacob Wilkins Date: Thu, 30 May 2024 13:39:37 +0100 Subject: [PATCH] Add post-processing routines to MD --- docs/source/apidoc/janus_core.rst | 10 + janus_core/calculations/md.py | 99 ++- janus_core/cli/md.py | 21 +- janus_core/cli/types.py | 14 + janus_core/helpers/janus_types.py | 28 +- janus_core/helpers/post_process.py | 303 ++++++++ tests/data/lj-traj.xyz | 1122 ++++++++++++++++++++++++++++ tests/test_md.py | 1 - tests/test_post_process.py | 197 +++++ 9 files changed, 1786 insertions(+), 9 deletions(-) create mode 100644 janus_core/helpers/post_process.py create mode 100644 tests/data/lj-traj.xyz create mode 100644 tests/test_post_process.py diff --git a/docs/source/apidoc/janus_core.rst b/docs/source/apidoc/janus_core.rst index d4060eb9..3016d686 100644 --- a/docs/source/apidoc/janus_core.rst +++ b/docs/source/apidoc/janus_core.rst @@ -164,6 +164,16 @@ janus\_core.helpers.descriptors module :undoc-members: :show-inheritance: +janus\_core.helpers.post_process module +--------------------------------------- + +.. automodule:: janus_core.helpers.post_process + :members: + :special-members: + :private-members: + :undoc-members: + :show-inheritance: + janus\_core.helpers.train module -------------------------------- diff --git a/janus_core/calculations/md.py b/janus_core/calculations/md.py index c480a4d3..e541f825 100644 --- a/janus_core/calculations/md.py +++ b/janus_core/calculations/md.py @@ -5,11 +5,11 @@ from math import isclose from pathlib import Path import random -from typing import Any, Optional +from typing import Any, Optional, Union from warnings import warn from ase import Atoms, units -from ase.io import write +from ase.io import read, write from ase.md.langevin import Langevin from ase.md.npt import NPT as ASE_NPT from ase.md.velocitydistribution import ( @@ -18,11 +18,21 @@ ZeroRotation, ) from ase.md.verlet import VelocityVerlet + +try: + from ase.geometry.analysis import Analysis + + ASE_GEOMETRY = True +except ImportError: + + ASE_GEOMETRY = False + import numpy as np from janus_core.calculations.geom_opt import optimize -from janus_core.helpers.janus_types import Ensembles, PathLike +from janus_core.helpers.janus_types import Ensembles, PathLike, PostProcessKwargs from janus_core.helpers.log import config_logger +from janus_core.helpers.post_process import compute_rdf, compute_vaf from janus_core.helpers.utils import FileNameMixin DENS_FACT = (units.m / 1.0e2) ** 3 / units.mol @@ -97,6 +107,8 @@ class MolecularDynamics(FileNameMixin): # pylint: disable=too-many-instance-att heating. temp_time : Optional[float] Time between heating steps, in fs. Default is None, which disables heating. + post_process_kwargs : Optional[PostProcessKwargs] + Keyword arguments to control post-processing operations. log_kwargs : Optional[dict[str, Any]] Keyword arguments to pass to log config. Default is None. seed : Optional[int] @@ -157,6 +169,7 @@ def __init__( # pylint: disable=too-many-arguments,too-many-locals,too-many-sta temp_end: Optional[float] = None, temp_step: Optional[float] = None, temp_time: Optional[float] = None, + post_process_kwargs: Optional[PostProcessKwargs] = None, log_kwargs: Optional[dict[str, Any]] = None, seed: Optional[int] = None, ) -> None: @@ -231,6 +244,8 @@ def __init__( # pylint: disable=too-many-arguments,too-many-locals,too-many-sta disables heating. temp_time : Optional[float] Time between heating steps, in fs. Default is None, which disables heating. + post_process_kwargs : Optional[PostProcessKwargs] + Keyword arguments to control post-processing operations. log_kwargs : Optional[dict[str, Any]] Keyword arguments to pass to log config. Default is None. seed : Optional[int] @@ -262,6 +277,9 @@ def __init__( # pylint: disable=too-many-arguments,too-many-locals,too-many-sta self.temp_end = temp_end self.temp_step = temp_step self.temp_time = temp_time * units.fs if temp_time else None + self.post_process_kwargs = ( + post_process_kwargs if post_process_kwargs is not None else {} + ) self.log_kwargs = log_kwargs self.ensemble = ensemble self.seed = seed @@ -315,7 +333,7 @@ def __init__( # pylint: disable=too-many-arguments,too-many-locals,too-many-sta self.minimize_kwargs = minimize_kwargs if minimize_kwargs else {} self.restart_files = [] - self.dyn = None + self.dyn: Union[Langevin, VelocityVerlet, ASE_NPT] self.n_atoms = len(self.struct) self.stats_file = self._build_filename( @@ -542,6 +560,76 @@ def _write_final_state(self) -> None: columns=["symbols", "positions", "momenta", "masses"], ) + def _post_process(self) -> None: + """Compute properties after MD run.""" + # Nothing to do + if not any( + self.post_process_kwargs.get(kwarg, None) + for kwarg in ("rdf_compute", "vaf_compute") + ): + warn( + "Post-processing arguments present, but no computation requested. " + "Please set either 'rdf_compute' or 'vaf_compute' " + "to do post-processing." + ) + + data = read(self.traj_file, index=":") + + if ASE_GEOMETRY: + ana = Analysis(data) + else: + ana = None + + param_pref = self._parameter_prefix if self.file_prefix is None else "" + + if self.post_process_kwargs.get("rdf_compute", False): + base_name = self.post_process_kwargs.get("rdf_output_file", None) + rdf_args = { + name: self.post_process_kwargs.get(key, default) + for name, (key, default) in ( + ("rmax", ("rdf_rmax", 2.5)), + ("nbins", ("rdf_nbins", 50)), + ("elements", ("rdf_elements", None)), + ) + } + slice_ = ( + self.post_process_kwargs.get("rdf_start", len(data) - 1), + self.post_process_kwargs.get("rdf_stop", len(data)), + self.post_process_kwargs.get("rdf_step", 1), + ) + + out_paths = [ + self._build_filename( + "rdf.dat", param_pref, str(ind), prefix_override=base_name + ) + for ind in range(*slice_) + ] + + rdf_args["index"] = slice_ + compute_rdf(data, ana, filename=out_paths, **rdf_args) + + if self.post_process_kwargs.get("vaf_compute", False): + + file_name = self.post_process_kwargs.get("vaf_output_file", None) + use_vel = self.post_process_kwargs.get("vaf_velocities", False) + fft = self.post_process_kwargs.get("vaf_fft", False) + + out_path = self._build_filename("vaf.dat", param_pref, filename=file_name) + slice_ = ( + self.post_process_kwargs.get("vaf_start", 0), + self.post_process_kwargs.get("vaf_stop", None), + self.post_process_kwargs.get("vaf_step", 1), + ) + + compute_vaf( + data, + out_path, + use_velocities=use_vel, + fft=fft, + index=slice_, + filter_atoms=self.post_process_kwargs.get("vaf_atoms", None), + ) + def _write_restart(self) -> None: """Write restart file and (optionally) rotate files saved.""" step = self.offset + self.dyn.nsteps @@ -594,6 +682,9 @@ def run(self) -> None: self.struct.info["real_time"] = datetime.datetime.now() self._run_dynamics() + if self.post_process_kwargs: + self._post_process() + def _run_dynamics(self) -> None: """Run dynamics and/or temperature ramp.""" # Store temperature for final MD diff --git a/janus_core/cli/md.py b/janus_core/cli/md.py index db799a54..7bb28566 100644 --- a/janus_core/cli/md.py +++ b/janus_core/cli/md.py @@ -15,6 +15,7 @@ EnsembleKwargs, LogPath, MinimizeKwargs, + PostProcessKwargs, ReadKwargs, StructPath, Summary, @@ -170,6 +171,7 @@ def md( temp_time: Annotated[ float, Option(help="Time between heating steps, in fs.") ] = None, + post_process_kwargs: PostProcessKwargs = None, log: LogPath = "md.log", seed: Annotated[ Optional[int], @@ -271,6 +273,8 @@ def md( temp_time : Optional[float] Time between heating steps, in fs. Default is None, which disables heating. + post_process_kwargs : Optional[PostProcessKwargs] + Kwargs to pass to post-processing. log : Optional[Path] Path to write logs to. Default is "md.log". seed : Optional[int] @@ -284,8 +288,20 @@ def md( # Check options from configuration file are all valid check_config(ctx) - [read_kwargs, calc_kwargs, minimize_kwargs, ensemble_kwargs] = parse_typer_dicts( - [read_kwargs, calc_kwargs, minimize_kwargs, ensemble_kwargs] + [ + read_kwargs, + calc_kwargs, + minimize_kwargs, + ensemble_kwargs, + post_process_kwargs, + ] = parse_typer_dicts( + [ + read_kwargs, + calc_kwargs, + minimize_kwargs, + ensemble_kwargs, + post_process_kwargs, + ] ) if not ensemble in get_args(Ensembles): @@ -338,6 +354,7 @@ def md( "temp_end": temp_end, "temp_step": temp_step, "temp_time": temp_time, + "post_process_kwargs": post_process_kwargs, "log_kwargs": log_kwargs, "seed": seed, "ensemble_kwargs": ensemble_kwargs, diff --git a/janus_core/cli/types.py b/janus_core/cli/types.py index df4938dd..c84440d3 100644 --- a/janus_core/cli/types.py +++ b/janus_core/cli/types.py @@ -152,6 +152,20 @@ def __str__(self): ), ] +PostProcessKwargs = Annotated[ + TyperDict, + Option( + parser=parse_dict_class, + help=( + """ + Keyword arguments to pass to post-processer. Must be passed as a dictionary + wrapped in quotes, e.g. "{'key' : value}". + """ + ), + metavar="DICT", + ), +] + LogPath = Annotated[Path, Option(help="Path to save logs to.")] Summary = Annotated[ diff --git a/janus_core/helpers/janus_types.py b/janus_core/helpers/janus_types.py index 4ab971e0..c5b6e919 100644 --- a/janus_core/helpers/janus_types.py +++ b/janus_core/helpers/janus_types.py @@ -17,7 +17,8 @@ MaybeList = Union[T, list[T]] MaybeSequence = Union[T, Sequence[T]] PathLike = Union[str, Path] - +StartStopStep = tuple[Optional[int], Optional[int], int] +SliceLike = Union[slice, range, int, StartStopStep] # ASE Arg types @@ -43,13 +44,36 @@ class ASEWriteArgs(TypedDict, total=False): class ASEOptArgs(TypedDict, total=False): - """Main arugments for ase optimisers.""" + """Main arguments for ase optimisers.""" restart: Optional[bool] logfile: Optional[PathLike] trajectory: Optional[str] +class PostProcessKwargs(TypedDict, total=False): + """Main arguments for MD post-processing.""" + + # RDF + rdf_compute: bool + rdf_rmax: float + rdf_nbins: int + rdf_elements: MaybeSequence[Union[str, int]] + rdf_start: int + rdf_stop: Optional[int] + rdf_step: int + rdf_output_file: Optional[str] + # VAF + vaf_compute: bool + vaf_velocities: bool + vaf_fft: bool + vaf_atoms: Sequence[Sequence[int]] + vaf_start: int + vaf_stop: Optional[int] + vaf_step: int + vaf_output_file: Optional[PathLike] + + # eos_names from ase.eos EoSNames = Literal[ "sj", diff --git a/janus_core/helpers/post_process.py b/janus_core/helpers/post_process.py new file mode 100644 index 00000000..7e26d8ca --- /dev/null +++ b/janus_core/helpers/post_process.py @@ -0,0 +1,303 @@ +"""Module for post-processing trajectories.""" + +from collections.abc import Sequence +from itertools import combinations_with_replacement +from typing import Optional, Union + +from ase import Atoms +from ase.geometry.analysis import Analysis +import numpy as np +from numpy import float64 +from numpy.typing import NDArray + +from janus_core.helpers.janus_types import ( + MaybeSequence, + PathLike, + SliceLike, + StartStopStep, +) + + +def _process_index(index: SliceLike) -> StartStopStep: + """ + Standarize `SliceLike`s into tuple of `start`, `stop`, `step`. + + Parameters + ---------- + index : SliceLike + `SliceLike` to standardize. + + Returns + ------- + StartStopStep + Standardized `SliceLike` as `start`, `stop`, `step` triplet. + """ + + if isinstance(index, int): + if index == -1: + return (index, None, 1) + return (index, index + 1, 1) + + if isinstance(index, (slice, range)): + return (index.start, index.stop, index.step) + + return index + + +def _index_to_range(index: StartStopStep, n_max: int) -> range: + """ + Convert a `start`, `stop`, `step` triplet into a valid range. + + NOTE: Because open ended range (`None`) is not valid. Need to be + able to convert consistently. + + Parameters + ---------- + index : StartStopStep + Triplet to convert. + n_max : int + Maximum value of range (usually length of iterable). + + Returns + ------- + range + Range built from index. + """ + start, stop, step = index + return range( + start if start is not None else 0, + stop if stop is not None else n_max, + step if step is not None else 1, + ) + + +def compute_rdf( + data: MaybeSequence[Atoms], + ana: Optional[Analysis] = None, + /, + *, + filename: Optional[MaybeSequence[PathLike]] = None, + by_elements: bool = False, + rmax: float = 2.5, + nbins: int = 50, + elements: MaybeSequence[Union[int, str]] = None, + index: SliceLike = (0, None, 1), + volume: Optional[float] = None, +) -> Union[NDArray[float64], dict[tuple[str, str], NDArray[float64]]]: + """ + Compute the rdf of data. + + Parameters + ---------- + data : MaybeSequence[Atoms] + Dataset to compute RDF of. + ana : Optional[Analysis] + ASE Analysis object for data reuse. + filename : Optional[MaybeSequence[PathLike]] + Filename(s) to output data to. Must match number of RDFs computed. + by_elements : bool + Split RDF into pairwise by elements group. Default is False. + N.B. mixed RDFs (e.g. C-H) include all self-RDFs (e.g. C-C), + to get the pure (C-H) RDF subtract the self-RDFs. + rmax : float + Maximum distance of RDF. + nbins : int + Number of bins to divide RDF. + elements : MaybeSequence[Union[int, str]] + Make partial RDFs. If `by_elements` is true will filter to + only display pairs in list. + index : SliceLike + Images to analyze as: + `index` if `int`, + `start`, `stop`, `step` if `tuple`, + `slice` if `slice` or `range`. + volume : Optional[float] + Volume of cell for normalisation. Only needs to be provided + if aperiodic cell. Default is (2*rmax)**3. + + Returns + ------- + Union[NDArray[float64], dict[tuple[str, str], NDArray[float64]]] + If `by_elements` is true returns a `dict` of RDF by element pairs. + Otherwise returns RDF of total system filtered by elements. + """ + index = _process_index(index) + + def dump_rdf(full_rdf: NDArray[float64], filename: PathLike) -> None: + """ + Write RDF to file. + + Parameters + ---------- + full_rdf : NDArray[float64] + RDF to dump to file. + filename : PathLike + File to dump to. + """ + for (rdfs, dists), out_path in zip(full_rdf, filename): + with open(out_path, "w", encoding="utf-8") as out_file: + for rdf, dist in zip(rdfs, dists): + print(dist, rdf, file=out_file) + + if not isinstance(data, Sequence): + data = [data] + + if ( # If aperiodic, assume volume of a cube encompassing rmax sphere. + not all(data[0].get_pbc()) and volume is None + ): + volume = (2 * rmax) ** 3 + + if ana is None: + ana = Analysis(data) + + if by_elements: + elements = ( + tuple(sorted(set(data[0].get_chemical_symbols()))) + if elements is None + else elements + ) + + rdf = { + element: ana.get_rdf( + rmax=rmax, + nbins=nbins, + elements=element, + imageIdx=slice(*index), + return_dists=True, + volume=volume, + ) + for element in combinations_with_replacement(elements, 2) + } + + else: + rdf = ana.get_rdf( + rmax=rmax, + nbins=nbins, + elements=elements, + imageIdx=slice(*index), + return_dists=True, + volume=volume, + ) + + if filename is not None: + if not isinstance(filename, Sequence): + filename = (filename,) + + if len(filename) != len(rdf): + raise ValueError( + f"Different number of file names ({len(filename)}) " + f"to number of samples ({len(rdf)})" + ) + + if by_elements: + dump_rdf(rdf.values(), filename) + else: + dump_rdf(rdf, filename) + + return rdf + + +def compute_vaf( + data: Sequence[Atoms], + filenames: Optional[MaybeSequence[PathLike]] = None, + *, + use_velocities: bool = False, + fft: bool = False, + index: SliceLike = (0, None, 1), + filter_atoms: MaybeSequence[MaybeSequence[int]] = ((),), +) -> NDArray[float64]: + """ + Compute the velocity autocorrelation function (VAF) of `data`. + + Parameters + ---------- + data : Sequence[Atoms] + Dataset to compute VAF of. + filenames : Optional[MaybeSequence[PathLike]] + If present, dump resultant VAF to file. + use_velocities : bool + Compute VAF using velocities rather than momenta. + Default is False. + fft : bool + Compute the fourier transformed VAF. + Default is False. + index : SliceLike + Images to analyze as `start`, `stop`, `step`. + Default is all images. + filter_atoms : MaybeSequence[MaybeSequence[int]] + Compute the VAF averaged over subsets of the system. + Default is all atoms. + + Returns + ------- + MaybeSequence[NDArray[float64]] + Computed VAF(s). + """ + + # Ensure if passed scalars they are turned into correct dimensionality + if not isinstance(filter_atoms, Sequence): + filter_atoms = (filter_atoms,) + if not isinstance(filter_atoms[0], Sequence): + filter_atoms = (filter_atoms,) + + if filenames and not isinstance(filenames, Sequence): + filenames = (filenames,) + + if len(filenames) != len(filter_atoms): + raise ValueError( + f"Different number of file names ({len(filenames)}) " + f"to number of samples ({len(filter_atoms)})" + ) + + # Extract requested data + index = _process_index(index) + data = data[slice(*index)] + + if use_velocities: + momenta = np.asarray( + [datum.get_momenta() / datum.get_masses() for datum in data] + ) + else: + momenta = np.asarray([datum.get_momenta() for datum in data]) + + n_steps = len(momenta) + n_atoms = len(momenta[0]) + + # If filter_atoms not specified use all atoms + filter_atoms = [ + element if element and element[0] else range(n_atoms) + for element in filter_atoms + ] + + used_atoms = {elem for element in filter_atoms for elem in element} + used_atoms = {j: i for i, j in enumerate(used_atoms)} + + vafs = np.sum( + np.asarray( + [ + [ + np.correlate(momenta[:, j, i], momenta[:, j, i], "same") + for i in range(3) + ] + for j in used_atoms + ] + ), + axis=1, + ) + + vafs /= n_steps - np.arange(n_steps) + + if fft: + vafs = np.fft.fft(vafs, axis=0) + + vafs = [ + np.average([vafs[used_atoms[i]] for i in element], axis=0) + for element in filter_atoms + ] + + if filenames: + for filename, vaf in zip(filenames, vafs): + with open(filename, "w", encoding="utf-8") as out_file: + print(*vaf, file=out_file, sep="\n") + + return vafs diff --git a/tests/data/lj-traj.xyz b/tests/data/lj-traj.xyz new file mode 100644 index 00000000..13af87e7 --- /dev/null +++ b/tests/data/lj-traj.xyz @@ -0,0 +1,1122 @@ +100 +Lattice="17.39529698704239 0.0 0.0 0.0 17.39529698704239 0.0 0.0 0.0 17.39529698704239" Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3 energy=-9.151337362471102e-06 pbc="F F F" +Ar 4.02397300 2.25720200 2.47652300 -0.81414155 0.02437853 0.30655285 0.00000005 0.00000002 0.00000001 +Ar 4.29215000 0.74193800 -1.54218400 -0.03916643 -0.62493289 0.58679447 0.00000000 -0.00000001 -0.00000006 +Ar 0.83436200 4.89482800 5.03191700 -0.57518360 -0.10977596 -0.73943948 0.00000000 0.00000000 -0.00000004 +Ar -7.89603699 -0.91476400 -0.18632500 0.27076764 -1.40925742 -0.70124264 0.00000001 0.00000004 -0.00000006 +Ar -5.92112000 -1.28000900 5.91861300 -0.53569275 0.38082139 -0.42755818 -0.00000005 -0.00000002 -0.00000002 +Ar 5.88049800 4.56950900 -3.75761200 1.15467630 0.25718802 0.48712780 -0.00000003 0.00000009 0.00000003 +Ar -1.88275900 3.20825100 -0.27153200 -0.57381048 0.39916446 0.02817363 -0.00000008 0.00000002 0.00000001 +Ar -2.79694200 -1.51877600 -2.70797500 0.11035448 -0.13310663 -0.02447273 -0.00000004 0.00000005 -0.00000002 +Ar -3.91155800 -5.82834900 -3.64927100 -1.23438083 -1.06304113 0.53265343 -0.00000001 -0.00000001 0.00000004 +Ar -3.78712900 7.88682799 -1.86962000 -0.66937910 0.48831606 -0.00737018 -0.00000001 -0.00000001 0.00000002 +Ar -7.34639899 -5.68490100 -5.99610900 -0.34330400 -0.71884782 0.34497100 0.00000003 0.00000001 0.00000003 +Ar 5.80257200 -1.50662800 3.10312000 0.50730061 0.57002579 -0.26560331 -0.00000000 -0.00000002 0.00000006 +Ar 3.23530000 -6.17057000 7.14890999 0.66338741 -0.07838206 -0.02654425 0.00000004 -0.00000001 -0.00000003 +Ar -5.27869200 -5.02017600 3.34215200 -1.32112063 -0.06163036 0.31171292 -0.00000003 0.00000002 -0.00000001 +Ar 3.55778500 3.41044700 7.24874899 0.11760273 -0.34460366 0.24591381 -0.00000002 0.00000000 0.00000001 +Ar -4.78638100 0.79503700 -8.40765799 0.14179971 -0.29791424 0.00348699 -0.00000001 0.00000000 0.00000001 +Ar -0.80082000 -1.74751000 2.15987000 -0.20058652 0.03156378 -0.59165224 -0.00000002 0.00000001 -0.00000000 +Ar -5.27506300 6.75191499 4.54326200 -0.26409409 -0.25027382 0.43968309 0.00000007 -0.00000001 0.00000003 +Ar 0.80558000 5.80675900 -2.59656000 0.68644668 0.23392841 -0.19797755 0.00000000 0.00000000 -0.00000001 +Ar -4.44676600 5.28176700 0.22822300 0.18458737 0.57824231 -0.01465231 0.00000002 -0.00000002 -0.00000004 +Ar -4.21458300 4.14248100 -3.33844300 0.63196092 0.84498149 -0.49551808 0.00000003 -0.00000004 -0.00000001 +Ar 1.96905400 2.42187800 -4.22301000 -0.21884538 0.38662361 0.49465795 -0.00000003 -0.00000011 -0.00000005 +Ar -7.59017199 -5.10329400 0.12681000 -0.01067008 0.49171112 0.90531312 -0.00000004 0.00000000 0.00000003 +Ar 3.48245200 7.26389299 7.05095599 -0.05863532 -0.14841200 -0.54191494 -0.00000002 0.00000001 -0.00000000 +Ar 2.40759000 -8.31666099 0.63166700 -0.93996581 0.51293794 -0.11571035 -0.00000001 0.00000001 -0.00000003 +Ar 0.97800600 -7.55076899 4.11357000 0.48745891 -0.88850027 0.62631613 -0.00000002 0.00000001 -0.00000003 +Ar -3.85194000 5.31224300 7.46307999 -0.53704222 0.04482408 1.26447273 0.00000003 -0.00000002 0.00000001 +Ar 6.15767000 1.37246300 5.13695600 -0.86351861 -0.46019351 -0.73269721 -0.00000000 -0.00000009 -0.00000001 +Ar -2.77440900 4.51727400 3.76136800 0.21460194 0.66732273 0.39715202 -0.00000002 -0.00000000 0.00000003 +Ar 6.06674500 7.88835599 -3.71903300 0.38376846 -0.56708804 0.75561946 -0.00000005 -0.00000000 0.00000004 +Ar 8.68253499 -7.73654099 3.20236900 0.43781395 0.03111542 0.29076907 0.00000003 -0.00000002 -0.00000006 +Ar -7.70069599 0.34679100 3.31764400 0.51160163 -0.21539671 -0.74934404 0.00000003 -0.00000000 -0.00000002 +Ar -8.30009799 0.52492700 -3.17862600 0.10203404 -0.70309975 -0.63028898 0.00000004 -0.00000010 0.00000004 +Ar 1.59829800 4.83747900 1.57368700 -0.92089384 -0.81024772 -0.53393170 0.00000007 0.00000005 0.00000006 +Ar 6.18354100 -8.56861099 -0.05878400 -0.25783403 -0.24478698 -0.63429394 -0.00000005 -0.00000001 -0.00000003 +Ar -3.13295900 -5.05547700 -0.25736000 0.19779724 0.50134488 0.01074483 0.00000005 -0.00000000 -0.00000002 +Ar -0.09509400 -4.72806000 -2.88648400 -0.76888843 0.31280758 -0.20233712 -0.00000003 -0.00000002 -0.00000000 +Ar -0.29241800 0.17668600 8.60057699 -0.59925549 -0.15937838 0.11371184 -0.00000002 -0.00000002 -0.00000004 +Ar 7.28583699 1.44056200 -7.91320499 0.10551499 -0.54622144 0.41083805 0.00000002 -0.00000010 -0.00000001 +Ar 4.23492300 -3.89795000 -4.49798300 -0.35229832 -0.85074234 0.36146798 0.00000003 0.00000004 0.00000003 +Ar 7.79805299 5.81943900 2.79334400 0.74524296 1.28125920 0.63378476 -0.00000002 0.00000002 -0.00000003 +Ar -2.43256100 -7.19705899 3.15403800 -0.62910724 0.04269124 0.68223519 0.00000005 -0.00000002 -0.00000000 +Ar -7.09801599 -8.02139499 -2.55296300 0.33042886 0.57439936 -0.03710341 0.00000004 0.00000000 -0.00000002 +Ar -1.06274900 7.48748299 -5.36429000 0.58264171 -0.39914903 -0.54258674 0.00000001 -0.00000002 -0.00000005 +Ar 4.13722200 6.22174900 3.22083800 -0.36515202 0.10208427 -0.35407326 -0.00000005 -0.00000003 -0.00000005 +Ar -0.73495200 -7.84258999 -1.14215100 -0.51953575 0.04835211 0.42474828 -0.00000000 0.00000002 0.00000006 +Ar -4.73580500 -4.60930000 7.64720199 0.61340691 1.58345384 0.83662318 -0.00000008 0.00000001 0.00000001 +Ar 5.38803100 -2.10049000 -7.52491299 0.43203703 0.13624404 -0.79449056 0.00000000 0.00000009 0.00000005 +Ar -6.89407399 -2.79355500 -3.42140200 -0.39944947 -0.13020483 -0.16241192 -0.00000000 0.00000005 -0.00000003 +Ar -0.53704200 -4.14680500 4.87091800 0.70099850 -0.90192936 0.08618214 0.00000001 0.00000004 -0.00000004 +Ar 3.28725200 5.11287000 -6.66560100 0.68800186 -0.00989534 0.13190068 -0.00000006 -0.00000004 -0.00000001 +Ar -8.09643099 -3.16777300 3.89186600 -0.21730635 -0.03300485 -0.32466646 0.00000004 0.00000004 0.00000002 +Ar 6.68129000 -7.45290299 7.06251599 -0.05045336 0.42014137 -1.07795287 -0.00000006 0.00000004 -0.00000002 +Ar 2.03105000 -0.77862200 -4.27782600 0.42708381 -0.09141129 -0.19053870 0.00000002 0.00000008 -0.00000004 +Ar -8.15749599 -1.11533200 -6.70732900 -0.83684971 -0.43930913 -0.01061470 0.00000000 0.00000002 -0.00000001 +Ar 6.63979800 -2.47482900 -2.19128300 0.27627408 0.59555551 0.10696809 -0.00000004 -0.00000003 -0.00000002 +Ar -0.60411700 -2.39486200 -5.54519100 0.49766604 0.39490287 0.95244942 0.00000004 -0.00000001 0.00000004 +Ar -2.31440200 -1.32299600 5.80864100 0.16362287 -0.41529875 -0.34486471 0.00000001 0.00000001 -0.00000002 +Ar 1.07739500 -3.05587000 8.36618699 0.40820923 0.47226615 -0.16689245 -0.00000003 0.00000003 -0.00000000 +Ar 4.59893500 -7.86024299 -6.73416899 -0.40499908 1.06206880 1.15038754 -0.00000004 0.00000001 0.00000002 +Ar 5.47793300 -0.09636600 -4.81228400 0.21108637 0.20734230 -0.59122082 -0.00000008 -0.00000004 -0.00000005 +Ar 4.51332400 -7.12226199 3.62213800 0.08056037 -0.72779658 -0.99833391 -0.00000004 0.00000001 -0.00000000 +Ar -5.28784700 8.46218999 -5.40004500 -0.61498387 -0.22750003 0.78101973 -0.00000001 0.00000003 -0.00000001 +Ar -8.11427899 5.18833200 -1.33349000 0.30111103 -0.36275898 0.26624595 0.00000002 0.00000000 0.00000004 +Ar 4.25895800 5.87979300 -0.68766600 0.05145174 -0.28736251 0.70378231 -0.00000001 0.00000004 0.00000001 +Ar 3.45945400 0.95043500 -7.26707499 -0.90263091 0.54397980 -1.12081259 0.00000005 -0.00000004 0.00000007 +Ar -1.57712500 7.73976199 5.80931500 -0.46451375 0.45629446 -0.46852533 -0.00000001 -0.00000001 -0.00000002 +Ar -0.02663600 4.55522400 -7.35851399 0.00042152 -0.96980349 0.27884049 -0.00000001 0.00000001 0.00000006 +Ar -1.32190500 1.94561300 -4.98445000 -1.25287813 -1.27788211 0.25099926 0.00000002 0.00000003 -0.00000000 +Ar 3.19860500 -7.65540099 -2.69758900 0.56866210 -1.20959395 0.02131252 0.00000003 -0.00000001 0.00000004 +Ar 0.27179900 -5.00891200 0.90253500 0.16632754 -0.06199938 0.23755259 -0.00000004 -0.00000002 -0.00000001 +Ar -1.68625000 -5.17098100 -7.67555099 0.99767223 0.41342083 -0.06874427 0.00000003 -0.00000001 0.00000001 +Ar -4.78452000 -2.23483700 -6.23658600 1.26991062 2.17607167 -0.38681360 -0.00000006 0.00000007 0.00000005 +Ar -7.41718499 7.46814799 -7.99676699 -0.78913871 -0.85579600 0.42813395 0.00000007 0.00000000 0.00000002 +Ar -3.26900500 -8.39820799 -8.21715399 0.03236269 0.67888022 0.22345871 0.00000001 -0.00000000 0.00000002 +Ar -2.17630800 2.37264400 6.74838699 0.53542134 -0.02621824 0.51983012 -0.00000001 -0.00000001 0.00000001 +Ar 2.83121900 -3.48428200 3.39070400 -0.19553442 1.24993504 0.15497210 0.00000001 0.00000000 0.00000002 +Ar -6.77294199 3.85891700 -7.69909599 -0.60238708 -0.44686849 -1.26672964 0.00000006 -0.00000001 -0.00000005 +Ar -7.81498899 2.32717500 6.61008200 0.96879904 0.02941205 -0.06723115 -0.00000002 -0.00000005 0.00000004 +Ar 7.64198099 -1.11234000 6.88083399 0.13052109 0.88429415 0.17340491 -0.00000000 -0.00000004 -0.00000001 +Ar 0.40668600 0.15847000 -0.42233900 0.19500647 -0.30990195 0.59303501 -0.00000003 -0.00000001 0.00000003 +Ar 3.19166700 -0.78359200 6.15528100 -0.70214216 0.56971638 0.33619065 0.00000001 -0.00000001 -0.00000002 +Ar 0.60009100 1.00275200 3.96779700 0.32000541 -0.19931583 -0.41356258 -0.00000001 -0.00000002 -0.00000000 +Ar 7.09387599 -6.06084300 -3.00474600 0.82083927 0.26123034 0.63374942 -0.00000002 -0.00000001 0.00000003 +Ar 4.24331800 -4.41066500 -0.67650200 0.31227203 -0.34530529 -0.06468698 0.00000010 -0.00000000 -0.00000000 +Ar -6.60719000 2.67221300 1.29532900 -0.09799103 0.56411013 0.24337866 0.00000001 -0.00000006 -0.00000000 +Ar -3.43398200 4.70957100 -6.67787900 0.43950981 -0.65448819 -1.15519029 0.00000001 -0.00000001 -0.00000003 +Ar -4.76873500 0.79135300 -4.58483600 0.18028215 -0.04533377 0.45451357 0.00000004 -0.00000004 0.00000005 +Ar -7.84759899 -3.63482600 7.91830799 0.07696515 -0.22102145 -0.33981366 0.00000005 0.00000008 -0.00000004 +Ar 5.82221500 -3.86767200 6.15406700 0.69932786 -0.08388675 0.83795482 0.00000001 0.00000004 0.00000000 +Ar -1.02847400 7.39572899 1.52976000 0.81326806 -1.09050698 -0.46752016 0.00000002 0.00000005 -0.00000001 +Ar -6.69673700 8.02959699 1.07056600 -0.52734210 -0.05613446 -0.21596768 -0.00000003 -0.00000001 0.00000002 +Ar -3.55675100 1.23808300 3.01695700 0.03149545 1.34728804 -0.75555227 0.00000000 0.00000001 -0.00000002 +Ar 0.48092000 -8.56610599 -8.32275099 0.65039241 -1.48697840 -0.42657858 -0.00000002 0.00000004 0.00000007 +Ar 6.98853899 2.36404800 0.83756000 -0.81253158 0.27919363 -0.11916970 -0.00000003 -0.00000001 0.00000004 +Ar -4.07551500 -1.78422800 1.19031300 0.50052042 0.47647382 -0.82320215 0.00000005 0.00000003 -0.00000000 +Ar 1.32394300 -6.36045700 -5.99629000 -0.27828157 -0.16911792 -0.25952369 -0.00000002 -0.00000004 -0.00000004 +Ar -6.01697900 -7.86697799 6.60259800 -0.97500736 0.79068333 -0.02454549 0.00000003 -0.00000002 0.00000001 +Ar -4.69135000 0.93407300 -1.18383000 0.23208640 -0.11924475 0.19865325 0.00000001 -0.00000002 -0.00000003 +Ar 6.64776700 -4.69585400 1.57643300 0.37555568 -0.05819132 0.41202904 -0.00000002 0.00000001 -0.00000003 +100 +Lattice="17.39529698704239 0.0 0.0 0.0 17.39529698704239 0.0 0.0 0.0 17.39529698704239" Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3 energy=-9.164529019442648e-06 pbc="F F F" +Ar 4.01386111 2.24266100 2.49470482 0.24210117 0.07163494 0.49898824 0.10013230 0.50567317 -0.07730738 +Ar 4.30911591 0.68501305 -1.51357522 0.26427741 -0.85846090 0.22497372 -0.11429339 0.50636934 0.66554105 +Ar 0.80193294 4.86799905 5.00418998 -0.54156895 -0.56286490 -0.44091136 -0.40200736 -0.15112541 -0.03727343 +Ar -7.87474060 -0.97039938 -0.24072072 0.54287138 -0.65259584 -0.71156529 0.24453495 0.39915303 0.82864412 +Ar -5.96070731 -1.23207817 5.90149731 -0.95867457 0.99232948 -0.07141198 0.47119597 -0.62624515 -0.23013741 +Ar 5.96088288 4.56509724 -3.73902226 1.22743832 -0.24929169 0.44128715 0.12224406 0.05801564 -0.25806494 +Ar -1.91330570 3.23871284 -0.28736385 -0.38942089 0.75766809 -0.76396386 0.03142048 -0.37668649 -0.30123230 +Ar -2.81237950 -1.54272374 -2.68398680 -0.01793060 -0.69206730 0.70385411 1.29061521 0.07332596 0.16943715 +Ar -3.97371340 -5.87761505 -3.60667445 -1.14593163 -0.64697520 0.73792502 -0.11801873 0.49887617 0.39139727 +Ar -3.85151853 7.91200019 -1.85911223 -1.29915137 -0.20813655 -0.00762033 0.50090671 -1.07677835 -0.02174309 +Ar -7.34831843 -5.71492378 -5.97590911 0.30567570 -0.26054136 0.39633589 0.23281054 0.01681964 0.10823888 +Ar 5.80895804 -1.48222304 3.11231856 -0.16308326 0.45372368 0.38411864 0.03692761 0.11469338 -0.20068445 +Ar 3.27389519 -6.18849509 7.15464008 0.50723745 -0.37504467 -0.20189418 -0.49166685 0.23227714 -0.63142730 +Ar -5.36256944 -5.01033187 3.37245174 -0.78731636 0.41833518 0.55941941 0.80681378 0.71597017 -0.17675732 +Ar 3.58148907 3.39545785 7.24346322 0.69062118 0.03475322 -0.36206701 0.02601510 -0.50021291 -0.37289166 +Ar -4.79069713 0.75634851 -8.41359191 -0.29293047 -0.99601509 0.35450788 0.34674597 -0.81647071 0.56602854 +Ar -0.76791905 -1.74388499 2.14664165 0.53188826 -0.13252648 -0.22692325 -0.87317970 -0.80055145 0.66072187 +Ar -5.28353874 6.77129981 4.55629837 0.23297875 0.51327940 -0.00628638 0.87867157 0.32913431 -0.80723763 +Ar 0.82912574 5.83152274 -2.60029153 0.30845368 0.19908023 0.23205031 0.39616753 -0.74835445 0.83332064 +Ar -4.45414028 5.27914295 0.23664971 -0.31360696 -0.75191008 0.50711158 0.31983474 -0.85325176 0.05971829 +Ar -4.17620705 4.19045185 -3.32125254 0.76224214 0.68980257 0.62935621 0.30516169 0.19563665 -0.04486783 +Ar 1.95843323 2.43873249 -4.19641075 -0.27711408 0.17405078 0.58631015 -0.05346089 0.39261408 -0.50987298 +Ar -7.60019955 -5.09353664 0.15997745 -0.18174382 0.14904075 -0.13473341 -0.07682263 0.51563871 -0.73339140 +Ar 3.50430237 7.23331318 7.02710130 0.65343583 -0.74010293 -0.23694992 0.02264793 0.55487921 0.15571920 +Ar 2.35845895 -8.29473333 0.63827206 -0.73019828 0.46179881 -0.11890622 -0.46483212 -0.50877422 0.12711553 +Ar 0.99640546 -7.58945506 4.14542299 0.21786888 -0.55033977 0.12653030 0.68268360 0.48738312 -0.79334247 +Ar -3.88729882 5.32612873 7.57266240 -0.52132140 0.14654672 2.04589106 0.06230337 -0.55407735 0.01822767 +Ar 6.10697041 1.35021899 5.10089653 -0.89110856 -0.56517321 -0.53821444 -0.20301347 -0.63465549 -0.16591952 +Ar -2.74643688 4.54228592 3.79123369 0.64415967 0.25365196 0.49258858 -0.61805489 0.34866470 -0.98191824 +Ar 6.10057335 7.84353586 -3.65573588 0.23319414 -0.82305155 0.98639135 -1.01221879 0.47449189 -0.35924765 +Ar 8.69834114 -7.70849161 3.22127262 -0.10259764 0.40201239 0.12280302 -0.31817728 -0.11459819 -0.56817933 +Ar -7.68081482 0.32012195 3.29177701 0.13744046 -0.48029543 -0.15846299 0.17014676 -0.23700799 -0.21816670 +Ar -8.27706544 0.52920543 -3.22141904 0.56870734 0.73054300 -0.27377365 -0.04439006 0.68832212 0.23281101 +Ar 1.56360948 4.82565904 1.53706881 -0.33604848 -0.06349072 -0.62469442 -0.02401466 -1.05223421 0.25336250 +Ar 6.16926198 -8.58249609 -0.10112509 -0.52986917 0.17619713 -0.90085080 0.33842451 0.67521072 -0.01279914 +Ar -3.14029180 -5.03989409 -0.24905125 -0.38951783 0.35504958 -0.15870706 0.15720428 0.66819746 -0.35395062 +Ar -0.14440804 -4.70024655 -2.89445235 -0.62214701 0.63903759 -0.03087284 0.86192162 -0.41313595 -0.35792522 +Ar -0.31171710 0.17006195 8.60261551 -0.10035903 0.44947850 0.20270031 -0.18822429 1.80183866 0.88246165 +Ar 7.26648176 1.39919915 -7.91336735 -0.44890674 -0.79250019 -0.04346740 -0.09619420 -0.03772573 0.08981086 +Ar 4.19083018 -3.91777353 -4.49338582 -0.50510459 -0.00228165 -0.31761428 0.60374366 0.02911664 -0.05364032 +Ar 7.84703296 5.88057549 2.78781144 1.03159940 0.51960726 -0.58840900 0.26736826 -0.53926753 -0.39241016 +Ar -2.44264174 -7.21536388 3.21665854 -0.06480396 -0.30849419 1.15985178 -0.39472552 0.49921038 -0.08144449 +Ar -7.08704394 -7.99158960 -2.57488319 0.11165664 0.41678092 -0.93733538 -0.47337159 -0.78716104 -0.30019681 +Ar -1.05292981 7.49083173 -5.35807073 0.16398089 0.46878079 0.13974436 0.81735164 0.77117596 -0.37301193 +Ar 4.13915219 6.24201548 3.19077505 0.08661857 0.56532608 -0.51228639 -0.84853864 0.40356536 0.21995982 +Ar -0.77237235 -7.83030887 -1.13656770 -0.75751531 0.16742398 0.25618829 -0.18631711 -0.39320169 0.89810515 +Ar -4.72690599 -4.54620565 7.69151539 -0.07254020 0.29891277 0.58638822 -0.83610116 -0.69804986 -0.20045831 +Ar 5.41126753 -2.10163728 -7.55512012 0.16354931 -0.57555345 -0.72978219 0.02631601 -0.88139228 -0.64894036 +Ar -6.92771316 -2.81405512 -3.40419556 -0.92467624 -0.55455816 0.43351246 -1.30358816 -0.37324108 -0.99722360 +Ar -0.51817230 -4.18384836 4.89193993 0.35409081 -0.23848870 0.66535682 0.79462637 0.28751847 0.14156975 +Ar 3.33181954 5.08990715 -6.66718046 0.64954953 -0.77665161 -0.45543920 -0.33297282 -0.79187967 -0.56004873 +Ar -8.10497058 -3.16408893 3.87253580 -0.05745628 -0.18287279 -0.13433198 -0.28843420 0.48393244 0.60262036 +Ar 6.67879636 -7.42074043 6.99273120 -0.02205142 0.69518185 -1.59503462 -0.28542482 -0.42286725 -0.26630016 +Ar 2.03233105 -0.76293422 -4.27882535 -0.22530552 0.66617226 0.16778304 -0.20648230 0.09371507 -0.03022755 +Ar -8.20580197 -1.11111088 -6.70475622 -0.88160918 0.21241162 0.50823541 0.07528167 -0.91858120 0.69597480 +Ar 6.68349411 -2.43891166 -2.19901794 1.21853586 0.69655373 -0.04611170 -0.62513693 0.12944071 0.22656774 +Ar -0.59464648 -2.38455111 -5.46955793 0.02491084 0.22543570 1.44468252 0.28922778 0.06453077 -0.40901747 +Ar -2.32477994 -1.35608712 5.78290165 -0.36297301 -0.69919777 -0.58143746 0.26968506 -0.24503460 0.05528908 +Ar 1.09862703 -3.05262050 8.34786668 0.43202517 -0.45724662 0.04622189 -0.86259499 -0.73144024 1.02846631 +Ar 4.59425343 -7.78342914 -6.69104294 -0.01312416 0.92519229 0.15830143 -0.23670580 0.05740057 -1.14462269 +Ar 5.48485003 -0.09162450 -4.84971666 0.09979650 0.15655831 -0.57364640 0.24422825 -0.15812939 -0.39342846 +Ar 4.52367495 -7.17609965 3.57484653 0.51334276 -0.63183648 -0.04225027 -0.15244724 0.20151050 0.50082323 +Ar -5.32415245 8.42814031 -5.38084486 -0.65735699 -0.50112742 0.15287668 -0.10735800 0.29802416 0.24203221 +Ar -8.12106184 5.16815121 -1.31844387 -0.74489322 -0.27430210 0.14765057 -0.56651401 -0.24621963 -0.38086690 +Ar 4.26685169 5.85709031 -0.67766145 0.30999870 -0.05885916 -0.49169339 -0.81343603 0.60913357 -0.26228228 +Ar 3.43776983 0.97042055 -7.31594108 -0.06735701 0.40370700 -0.87552537 0.70637170 -0.37203391 0.53076760 +Ar -1.60770552 7.76816850 5.77693220 -0.26868199 0.88740942 -0.18844465 -0.35106468 0.92553112 0.40072619 +Ar -0.02310755 4.51358277 -7.34291550 0.06660827 -1.06771395 -0.16033194 0.58085044 -0.57800699 0.01963852 +Ar -1.38666982 1.91347471 -4.98088796 -1.08445699 -0.08913560 -0.32670230 0.03097913 0.08634101 -0.65818917 +Ar 3.21445959 -7.73718269 -2.69750314 0.01756222 -1.30206455 -0.19319608 -0.92453616 0.10323827 -0.16322184 +Ar 0.27967759 -5.03007929 0.91419253 0.11170594 -0.44260515 0.06547707 0.27596822 -0.14785983 0.53809842 +Ar -1.63443239 -5.15379381 -7.67809629 0.59560379 0.14612587 0.32747926 -0.19648039 0.46053469 -0.62540152 +Ar -4.72518632 -2.13203247 -6.27939172 0.65506029 1.01309580 -1.15776409 -0.84227382 -0.53353522 -1.07352542 +Ar -7.46466446 7.41473616 -7.97886486 -0.34747327 -0.67305034 0.10749918 0.32687572 1.16900176 0.36968787 +Ar -3.25907674 -8.35096106 -8.21772787 0.66480583 0.60713306 0.12912086 0.02743030 -0.05215745 0.30000439 +Ar -2.13451406 2.34243849 6.77571788 0.85379446 -0.88918578 0.44258118 -0.69364440 0.83945597 0.19748581 +Ar 2.79526050 -3.41198707 3.41346788 -0.85410726 1.03889197 0.80391829 -0.74172129 0.44632729 -0.66940169 +Ar -6.79586207 3.84575094 -7.76189063 0.22278218 -0.04352822 -0.45322183 1.01794294 -0.20646657 1.34371611 +Ar -7.76418434 2.34226638 6.59826021 0.70262300 0.59879768 -0.02338771 0.02681348 0.21146638 -0.33975229 +Ar 7.65878876 -1.06630502 6.87698906 0.41987652 0.83216482 -0.31687321 0.38721942 -0.11142764 0.19792762 +Ar 0.41592320 0.13979282 -0.40512779 0.05400445 -0.60523424 0.11977463 0.52141282 -0.17356268 0.24181152 +Ar 3.13568530 -0.76768845 6.16003203 -1.20982144 -0.08734371 -0.04972369 0.88421530 -1.29322956 1.07094309 +Ar 0.63137151 0.98907884 3.96913205 0.32607932 -0.10732771 0.18169645 -0.12368249 1.05856240 -1.51676196 +Ar 7.13583191 -6.04345968 -2.98347349 0.46826714 -0.11821953 0.02878069 -0.07869780 -0.39234642 -0.53494261 +Ar 4.26712803 -4.38458683 -0.69552997 0.04898268 0.92202751 -0.17226404 0.17258193 0.32661877 0.73506744 +Ar -6.62004711 2.69916333 1.31691938 -0.22030632 0.26466341 0.40102012 0.28878548 0.10507918 -0.05951341 +Ar -3.40733354 4.66954957 -6.74006755 0.41026350 -0.14938600 -0.52284357 0.36521909 1.32610079 0.52406684 +Ar -4.76453163 0.79225471 -4.56705093 0.05326115 0.13821711 -0.26173801 0.29168044 -0.63008216 -1.00859681 +Ar -7.86366175 -3.64069994 7.92899554 -0.63319647 0.21449207 0.63221506 0.00211490 0.35281610 0.29077933 +Ar 5.89273832 -3.87552763 6.15750600 1.57548035 -0.27271361 -0.09639871 0.52896966 -0.64142587 0.47840174 +Ar -0.99672557 7.30428168 1.49151238 0.32135373 -1.91319202 -0.60539761 -0.23922800 0.20608884 0.41595365 +Ar -6.72975669 8.01334171 1.04038414 -0.42030798 -0.18517700 -0.53908868 0.71173931 -0.02889754 0.39209957 +Ar -3.53028215 1.31831213 2.97693188 0.45047143 1.26144360 -0.33055245 -0.17709232 -0.58075800 0.53104132 +Ar 0.51416240 -8.62760082 -8.35987596 0.37809090 -1.10282287 -0.60336857 0.35267493 -0.23934656 0.65597532 +Ar 6.94970794 2.38655604 0.83045385 -0.58284421 0.54017389 0.28133499 -0.28915987 0.35884867 0.40481458 +Ar -4.03282060 -1.73540709 1.16660161 1.17220887 1.25201735 -0.48734931 0.48103269 0.33915472 -0.28024405 +Ar 1.33496486 -6.37053221 -6.03122325 0.59323685 -0.00854950 -0.50099430 0.08741553 -0.34916567 0.92945031 +Ar -6.08583996 -7.82129321 6.62021107 -1.07994072 0.81191815 0.69381984 -0.12430089 0.44135621 -0.07173513 +Ar -4.68106388 0.92188793 -1.17647926 -0.08910522 -0.24401473 -0.38507276 -0.54031247 0.66900944 0.50582349 +Ar 6.66830559 -4.69559552 1.62360768 -0.20481356 -0.05051177 0.95323388 -0.92073922 -0.58833820 -0.01850130 +100 +Lattice="17.39529698704239 0.0 0.0 0.0 17.39529698704239 0.0 0.0 0.0 17.39529698704239" Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3 energy=-9.2121333579088e-06 pbc="F F F" +Ar 4.02535358 2.27504833 2.54328824 -0.16968542 0.46972275 0.95818039 -0.28230780 -0.74114548 -0.03127602 +Ar 4.34433115 0.67066884 -1.50648991 0.33538776 0.18892996 0.03972154 0.01525843 -0.80820384 -0.59989494 +Ar 0.77646165 4.82755603 4.95889446 -0.14996202 -0.62405543 -1.19939553 0.19855846 0.69490672 -0.59941327 +Ar -7.84126566 -0.99235849 -0.29236685 0.60340133 -0.49748288 -0.53327884 0.21303337 0.65067258 0.51496281 +Ar -6.00756519 -1.18454704 5.89837665 -0.57705666 0.71569831 0.24681304 0.64844363 -0.42640687 0.12776630 +Ar 5.99361763 4.53445959 -3.71728971 -0.21446194 -0.73439853 0.26065711 -0.12724692 0.03030305 -0.05531900 +Ar -1.90324231 3.24582846 -0.35023064 0.19842253 -0.80405894 -1.25060148 -0.77483717 -0.67596109 -0.12762988 +Ar -2.79691016 -1.57162300 -2.62663206 0.39464866 -0.31515854 0.80734739 0.20959646 -0.31074952 -0.41445850 +Ar -4.03860070 -5.90094285 -3.55004251 -0.81950158 -0.20263083 0.78104111 0.03949614 -0.59836116 -0.35310639 +Ar -3.89797774 7.88246452 -1.84892988 -0.09382114 -0.06453129 0.10019390 -0.10312527 -0.22262275 -0.11152688 +Ar -7.31404720 -5.71140244 -5.96426789 0.67034562 0.21029646 0.12152557 0.35083934 0.51764283 -0.03541568 +Ar 5.79026315 -1.46833204 3.12877502 -0.18898785 0.26542053 0.13960896 -0.33383060 -0.78680128 0.60195714 +Ar 3.29166960 -6.21771407 7.15652693 0.59578693 -0.90678011 0.67704422 0.56774925 -1.50096739 0.86889903 +Ar -5.38926109 -4.99005866 3.38915323 -0.39710681 0.06606007 -0.10807337 0.12236136 0.33423388 -0.17615163 +Ar 3.60738644 3.40270756 7.20958551 -0.08053883 0.48387242 -0.48654646 -0.10025786 -0.48199645 0.25026496 +Ar -4.78560916 0.69667654 -8.42205992 0.02980116 -0.71371788 -0.13476287 0.11813455 0.00821651 0.94350023 +Ar -0.76601150 -1.75648184 2.17428755 -0.36891690 -0.24963572 0.51461666 -0.34558246 0.04942321 -1.00358850 +Ar -5.27579579 6.79242669 4.54153782 -0.33364586 0.11091009 0.07871059 0.47432056 0.09540063 0.23370473 +Ar 0.84528107 5.83236109 -2.57702527 0.26864996 0.28144015 0.01280488 -0.91080409 0.59150034 -0.47992343 +Ar -4.44334421 5.25374851 0.26764613 0.22788963 -0.28941867 0.60169960 0.05861210 -1.00350583 -0.12099139 +Ar -4.14156772 4.24410756 -3.28489106 0.18733945 0.84882304 -0.00977599 0.24618010 -0.89103401 -0.69269906 +Ar 1.95131707 2.44766593 -4.19073239 0.04107048 0.56404142 -0.45553715 0.71163009 0.73942788 -0.49777206 +Ar -7.59733851 -5.10584366 0.15224206 0.33057130 -0.58512675 0.05743610 -0.20375849 0.04164454 -0.15054153 +Ar 3.55823626 7.23045872 7.00469923 0.89647886 0.36211266 -0.40796858 -0.42882955 0.27472103 -0.09095049 +Ar 2.32687685 -8.26720809 0.61907829 -0.20719636 0.51309262 -0.25773070 -0.13015256 0.66333060 1.01144889 +Ar 0.99192555 -7.60548285 4.13636717 -0.61549761 -0.36749094 0.32429520 -0.60810853 -0.46502516 1.17435313 +Ar -3.93455537 5.32810545 7.66967801 -1.02231578 -0.23069277 1.25027197 0.56394106 0.11284025 0.19298561 +Ar 6.04217192 1.29311938 5.06883601 -0.80279464 -1.12566713 -0.80860210 -0.24820211 0.67696744 -0.08835560 +Ar -2.74510856 4.55393353 3.80134789 0.03406042 -0.06561649 0.22006236 -0.07853830 0.58767379 -0.29112183 +Ar 6.09711067 7.79173359 -3.61410978 -0.24072564 -0.85206700 0.18898661 -0.17060566 0.18080640 -0.74636581 +Ar 8.70181695 -7.70987016 3.21138834 0.19243228 -0.54429896 -0.43139805 -0.52567563 -0.01323385 0.07329543 +Ar -7.69658019 0.30095624 3.26638324 -0.52684276 0.01560449 -0.49677541 -0.22352646 -0.04493663 0.46497424 +Ar -8.24448463 0.56937826 -3.22960777 0.48880633 0.41980801 -0.31743253 -0.12245451 -0.59773957 0.13251919 +Ar 1.54437504 4.82855286 1.49937239 -0.17561262 0.38165898 -0.19840773 0.16487116 0.06835417 0.12841888 +Ar 6.17049733 -8.60073590 -0.15408047 0.62287745 -0.73278650 -1.21310613 0.27278549 0.25873739 -0.07040992 +Ar -3.12832976 -4.99839577 -0.29770152 0.22201233 0.66865875 -0.73923059 -0.56631812 -0.17796980 0.51491004 +Ar -0.19089890 -4.65492332 -2.87154318 -0.31022321 0.96891112 0.58132377 0.67639689 -0.29601372 -0.18156777 +Ar -0.32919550 0.18432850 8.62451687 -0.18592983 -0.46654525 0.21718904 0.68296848 -0.04640437 0.18215977 +Ar 7.23783501 1.34192519 -7.90758799 -0.35173409 -0.94795948 0.53540882 0.31302923 -0.31202504 1.47633360 +Ar 4.18294558 -3.92549009 -4.51195354 0.18644371 -0.60596594 -0.37646750 -0.07372313 -1.07132261 0.00505548 +Ar 7.91755725 5.90953908 2.74087895 0.92278050 0.29804462 -0.34453183 -1.41736377 -0.86200127 0.27860740 +Ar -2.44322110 -7.24491296 3.29133100 0.27745981 -0.45339143 1.25846552 -0.02973688 0.40099269 -0.09885646 +Ar -7.09998174 -7.97056595 -2.60294006 -0.52419304 0.46141889 0.24698281 -0.41544928 -0.18765484 0.02688590 +Ar -1.02387316 7.53359766 -5.35103028 0.49959539 0.78563777 0.55824819 0.01968969 0.49447595 -0.52938679 +Ar 4.15870045 6.28316214 3.18996456 0.23519535 0.33750368 0.37379250 -0.81657383 0.34197513 0.36867642 +Ar -0.79629327 -7.82335046 -1.09710638 0.25976308 0.47937768 0.76152573 0.12924189 -0.19337790 -0.42644723 +Ar -4.74183757 -4.56319221 7.69217176 -0.17171776 -0.51190991 -0.16169495 0.27960374 0.79457372 0.07078784 +Ar 5.41748729 -2.15963826 -7.61850616 0.30008835 -1.29158881 -1.04895027 0.48290427 -0.36187266 0.53396390 +Ar -7.00586001 -2.82666630 -3.37565720 -1.53080075 -0.27842913 0.41557305 -1.11156747 -0.93462053 -0.69700395 +Ar -0.50028716 -4.19234081 4.92763497 -0.37345418 -0.20085288 0.39982690 -1.03733295 0.02481847 -0.24695482 +Ar 3.34926073 5.00815945 -6.69347507 0.22894950 -1.71154596 -0.27781673 -0.12208144 -0.40411745 0.04470846 +Ar -8.09328920 -3.14021870 3.86690540 0.73886720 0.94750534 -0.21820099 0.22657407 0.36264366 0.15037116 +Ar 6.68475561 -7.38313235 6.87906513 0.64295419 0.83669985 -1.93283983 1.07255746 0.03153903 0.21743941 +Ar 2.01344499 -0.74382421 -4.28035882 -0.77540816 0.03583669 -0.12652065 -0.16632940 -0.69098865 -0.15954763 +Ar -8.25312515 -1.11900120 -6.65805807 -0.68154254 -0.29763667 0.48327977 0.06136618 0.46164950 -1.37941646 +Ar 6.76300188 -2.39561576 -2.20021718 1.50432772 0.89121032 0.18684050 -0.02267308 0.52421734 -0.09315305 +Ar -0.58525550 -2.38653566 -5.41958494 0.44756024 0.32396171 0.27778525 0.36212867 0.92574927 -0.15463545 +Ar -2.33652527 -1.39095642 5.73070556 -0.01810387 -0.40391619 -1.12573118 0.33118683 -0.07966054 -0.38848647 +Ar 1.12403163 -3.07327068 8.35367073 0.51544455 -0.00250331 -0.40908117 -0.17267803 0.22757277 0.12157361 +Ar 4.57924228 -7.72954646 -6.67979596 -0.32389796 0.75101278 0.23272165 -0.32971229 -0.65909988 0.28884338 +Ar 5.48413621 -0.08375500 -4.87137937 -0.35305680 0.26626438 -0.28158219 -0.89609903 0.65819139 0.00390121 +Ar 4.53392832 -7.19335663 3.60334902 -0.04217905 0.03864078 0.59274460 -0.21748014 0.04841734 0.34782109 +Ar -5.33073980 8.37518169 -5.37815054 0.73370089 -1.22189621 0.12045814 0.86879964 0.58013224 0.53023085 +Ar -8.15754231 5.16129199 -1.30097398 -0.33950031 -0.15908066 0.21008414 0.26726743 -0.75686010 0.13303813 +Ar 4.27267079 5.85744264 -0.72305636 0.08600972 0.14698856 -0.49819816 0.31238764 0.50342841 0.38324820 +Ar 3.44438089 1.00322697 -7.33817894 0.22703876 0.62295266 0.09191414 0.24295099 0.01139613 -0.04721052 +Ar -1.60018196 7.81507196 5.78178141 0.05521816 0.23783979 0.07415197 -0.68907052 0.10251336 -0.63285994 +Ar -0.03295851 4.45281749 -7.34135547 -0.19325238 -0.25486962 0.12444553 -0.43430132 -0.18319464 1.43599369 +Ar -1.45030456 1.91974757 -5.00378631 -1.13117314 0.06145059 -0.09893986 0.51923767 -0.08428298 0.11695372 +Ar 3.20249636 -7.76640126 -2.69953611 0.30714725 0.10791897 0.38815190 0.49020491 -0.20323018 0.84978296 +Ar 0.27939921 -5.05259474 0.93664581 -0.21745245 0.11100135 0.65019930 -0.31532802 0.80373514 0.01516030 +Ar -1.61646206 -5.14204184 -7.68951244 -0.12981020 0.25964139 -0.65830365 -0.71652808 -0.50596830 -0.47671296 +Ar -4.69329877 -2.06762410 -6.33621344 0.76664461 0.68760073 -0.89021938 0.00845585 -0.82123304 -0.17278165 +Ar -7.46998639 7.37011987 -7.99636513 0.14144945 -1.07752282 -0.79008666 0.32984568 -0.30690395 -0.98803498 +Ar -3.24409386 -8.31243627 -8.19077541 0.31170869 0.40225287 0.50429238 0.44366126 0.05334804 -0.12336994 +Ar -2.08340513 2.29297590 6.81321929 0.66621520 -1.06475124 0.71012233 -0.12640886 -0.53671207 -0.06555808 +Ar 2.77483043 -3.37060927 3.44088475 0.16231268 0.12331729 0.54536641 -0.36450814 -0.54673037 -0.06994605 +Ar -6.78631126 3.85618611 -7.78691192 -0.42951630 0.19830245 -0.67588730 -0.34433210 0.78467575 0.55008510 +Ar -7.73838124 2.35498607 6.59774183 0.03459315 0.30692381 -0.05177232 0.14500326 0.52690138 -0.13818850 +Ar 7.66088153 -1.06593165 6.86547447 -0.19631373 -0.69055650 -0.37112807 -0.38508127 0.32164323 -0.72868970 +Ar 0.43500654 0.12516472 -0.38912787 0.62088709 0.30017655 0.31919503 0.68332770 0.88127510 0.20449246 +Ar 3.08863936 -0.79425582 6.16759586 -0.66753342 -0.25653622 -0.01273527 0.59869408 -0.04089385 -0.31117208 +Ar 0.65559826 1.00425746 3.97862800 0.40200650 0.40676281 0.24175334 0.59499867 -0.13193609 -1.00257686 +Ar 7.13385511 -6.05540626 -2.98715612 -0.35251473 0.01172333 0.08545217 0.28468997 -0.85712357 0.84951119 +Ar 4.26819753 -4.32935177 -0.67596732 -0.32280396 0.60993282 0.63538186 -0.38637314 0.08608409 -0.31935720 +Ar -6.63332652 2.69407859 1.33582390 -0.22347347 -0.66971274 0.62904018 0.21756856 -0.31909827 0.72872997 +Ar -3.37893093 4.68025597 -6.75142363 0.43213432 0.53497573 -0.19309007 -0.08925271 0.62052733 -0.60316636 +Ar -4.76690043 0.79100084 -4.59324657 -0.07364985 -0.15902029 -0.52851748 0.21411700 0.12297707 -0.33901761 +Ar -7.91553100 -3.62949053 7.95257414 -0.89313357 -0.05871386 0.27991041 1.06350537 0.84566840 0.04539353 +Ar 5.97761747 -3.88173805 6.18202648 1.09499987 0.32346799 0.55166103 0.03720485 0.49572123 -0.27544264 +Ar -0.99367834 7.21094461 1.46792696 -0.19337542 -1.01694973 -0.00519159 -0.41590424 0.78582978 0.12359675 +Ar -6.75325157 8.01649764 1.01240821 -0.51226784 -0.09196205 -0.45781493 0.15863380 -0.29913793 0.33056814 +Ar -3.48760094 1.37691884 2.98248295 0.78238484 0.92885595 0.11132417 0.31770116 0.47600812 -0.26803310 +Ar 0.55270178 -8.68828435 -8.36430419 0.63810963 -0.81420506 -0.06172540 -0.39469737 -0.08701780 -1.05281052 +Ar 6.92332885 2.41957823 0.85470984 -0.23350584 0.36355551 0.37092852 0.90468885 -0.02219324 0.14570383 +Ar -3.97861463 -1.65999499 1.12702820 0.57054026 1.41601216 -0.88503466 -0.04145275 0.32181677 0.09594542 +Ar 1.36793527 -6.38030661 -6.07334397 0.30059029 -0.16812380 -0.63730423 -0.69922426 0.52090313 0.65244152 +Ar -6.17657599 -7.74880082 6.67067337 -1.79630049 1.36122125 0.81605702 0.34786130 -0.59779012 -0.14940348 +Ar -4.68458216 0.93139216 -1.17854203 0.08850047 0.51477126 -0.01444170 0.76417567 0.61113585 -0.09696058 +Ar 6.62554783 -4.68855139 1.65250100 -0.98911516 0.75593898 0.21981624 -0.91301466 0.81678658 0.41169562 +100 +Lattice="17.39529698704239 0.0 0.0 0.0 17.39529698704239 0.0 0.0 0.0 17.39529698704239" Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3 energy=-9.274032960857191e-06 pbc="F F F" +Ar 4.02423241 2.28917915 2.59164040 0.10382791 0.04709539 0.55565719 -0.33991846 0.47069344 0.05558310 +Ar 4.34864656 0.66912372 -1.50497139 -0.28016948 0.11780174 0.28882684 -0.25925449 -0.30978250 0.03668477 +Ar 0.76367390 4.80990258 4.88733810 -0.25763452 0.04067407 -0.96261705 -0.43735687 0.25511436 0.52885363 +Ar -7.79256275 -1.00840421 -0.31816177 1.29966444 -0.27041807 -0.63460643 0.23516632 0.30723571 -0.54313120 +Ar -6.05589872 -1.12745941 5.91986764 -1.10424183 1.44643600 0.11145124 -0.94837333 0.54673737 0.27915258 +Ar 5.97925285 4.52965863 -3.69680722 -0.50475947 0.32087765 0.51145453 -0.24872583 -0.00328129 0.72639263 +Ar -1.92563355 3.16658427 -0.43358496 -0.80947060 -1.29672595 -1.31127294 -0.91765642 0.48094024 0.91886790 +Ar -2.77081807 -1.58659746 -2.57025951 0.09767781 -0.49112563 1.15060865 -0.26951333 -0.26099323 -0.62992031 +Ar -4.08390337 -5.93653015 -3.50591951 -0.84974277 -0.64169149 0.57982621 -0.33599697 -0.03712100 -0.75048899 +Ar -3.94475248 7.87231816 -1.84543133 -1.40104661 0.08678566 -0.21393977 0.13167560 -0.25940254 -0.92489374 +Ar -7.29483846 -5.69524208 -5.96266803 0.23187454 -0.11735729 -0.11448363 0.16774339 -0.51690895 0.20834009 +Ar 5.78341689 -1.47926939 3.12903265 -0.28276649 -0.08068754 -0.33979007 -0.72401774 1.04445290 0.08598143 +Ar 3.35206530 -6.29789441 7.20798847 1.25975786 -1.16979272 0.14121967 -0.04718820 0.36148632 -0.44665650 +Ar -5.39416460 -4.98039645 3.36586147 -0.03700447 0.23774617 -0.42462601 -1.05406433 -0.05684086 0.43715410 +Ar 3.59421736 3.41334835 7.18703500 -0.62462102 -0.23056245 0.05475347 -0.53682294 -0.83353112 -0.10737499 +Ar -4.77870371 0.65996930 -8.41691355 0.21765685 -0.71330095 0.43202556 -0.27892205 -0.71326287 0.24354796 +Ar -0.79656723 -1.75139361 2.17685574 -0.58820036 0.62516738 0.21431414 -0.35194487 0.02665471 0.54283546 +Ar -5.26961458 6.80248721 4.52270244 -0.09066654 0.50889170 -0.22547244 -0.13392455 0.82709895 -0.42010006 +Ar 0.84993366 5.87308671 -2.60184178 0.37810156 0.90363491 -0.36152787 1.14235376 1.06689144 0.73477565 +Ar -4.41918964 5.22276845 0.31410296 0.69877821 -0.75484157 0.49606333 -1.51404109 0.34315825 -0.73066791 +Ar -4.12860026 4.25140095 -3.27861050 0.16591857 -0.17084173 0.16339182 -0.02157867 -0.34671243 -0.71746489 +Ar 1.95669782 2.46937829 -4.24226268 0.27715334 0.24586207 -0.95250665 -0.35337759 0.22679380 1.41663931 +Ar -7.58469451 -5.15939849 0.13923640 -0.01029510 -0.53427376 -0.25666059 -0.27037752 0.21995980 -0.01601699 +Ar 3.59705231 7.26534120 6.99619721 0.34426163 0.38822533 0.17853589 -0.55567317 -0.82779377 -0.18848046 +Ar 2.32662836 -8.23625058 0.62294877 0.29450259 0.72904211 0.11433821 -0.57615603 0.30978125 -0.22856810 +Ar 0.94561279 -7.60966543 4.16792158 -1.19724666 0.23493716 0.17374007 -0.95409586 0.11643296 -0.22725498 +Ar -3.97526513 5.28957289 7.71193513 -0.38542321 -0.99238751 -0.12494768 0.37912045 -0.65082957 -0.04598474 +Ar 6.00034694 1.27234306 5.03980010 -0.18022790 0.24687494 0.12240351 -0.45547489 0.12635850 0.14325992 +Ar -2.75704244 4.56574905 3.83518018 -0.56220979 0.02630966 0.93838137 -0.82518208 -0.57830869 0.03498031 +Ar 6.08473175 7.73640921 -3.60492826 -0.45323011 -0.88150346 0.15325340 -0.01457482 -0.14175636 -0.29274648 +Ar 8.69147161 -7.73352822 3.17967014 0.02000511 -0.33347672 -0.33567901 1.28727291 0.10710350 0.76770638 +Ar -7.71578245 0.30280909 3.24382935 -0.19256443 0.14821336 0.13625871 0.03060228 -0.26515250 0.53297609 +Ar -8.23479919 0.57486292 -3.25053316 0.23577343 0.12900382 -0.44190193 0.23018319 0.50714526 -0.35088421 +Ar 1.54456920 4.84411583 1.50439838 0.12277652 0.12867038 0.18056664 -0.33799716 -0.09468248 -0.91097007 +Ar 6.19978019 -8.61579539 -0.20573678 0.28385389 -0.04687110 -0.37744312 0.05260584 0.16602974 0.61210840 +Ar -3.10190464 -4.94673745 -0.31688596 0.65883161 0.88325295 0.01384148 -0.05733351 -0.12471488 1.03028045 +Ar -0.20335859 -4.59545398 -2.84144826 -0.10349460 1.23956323 0.09079125 0.26764909 0.15700402 -0.62514103 +Ar -0.35506750 0.13867695 8.63951268 -0.99641168 -0.54524064 0.27295946 -0.07710161 -0.03746060 0.30900363 +Ar 7.22581259 1.30755840 -7.86901920 -0.01322116 -0.07092552 0.51248024 -0.14430864 0.56796139 -0.26487896 +Ar 4.18613463 -3.95559065 -4.53882569 0.06441593 -0.27956033 -0.38529622 0.29252562 0.12659322 -0.04871799 +Ar 7.93244561 5.90853359 2.74380198 -0.38967092 -0.23447987 0.33059724 -0.86371312 -0.13094588 1.23808630 +Ar -2.43545719 -7.26346822 3.35545246 0.28427267 -0.21756350 0.70911892 0.63807064 -0.48991378 -0.67683338 +Ar -7.12057165 -7.92890075 -2.57745525 -0.04244449 1.12046570 0.60158187 0.51235378 0.13138484 -0.46863262 +Ar -0.98144642 7.58189544 -5.34969795 0.73429610 0.30278289 -0.18073593 0.15873298 -0.78822737 -0.45711957 +Ar 4.15997065 6.31624125 3.22736227 -0.37518869 0.51884968 0.28220278 -0.53708409 -0.76413809 -0.56702127 +Ar -0.78177439 -7.80853319 -1.07512258 -0.35287148 -0.04994870 0.10983202 -0.87852225 -0.27505955 -0.11214524 +Ar -4.74321834 -4.55429716 7.65715978 -0.23647593 0.57398695 -0.83489107 -0.39229014 0.50755013 -0.51562407 +Ar 5.44798654 -2.24605275 -7.65500628 0.89908692 -1.33451453 0.27855932 0.91818602 0.48165749 0.57619462 +Ar -7.09194833 -2.83626786 -3.36870242 -1.30429679 -0.44364432 -0.16214050 0.24472031 -0.88851169 -0.61382507 +Ar -0.52611854 -4.23712187 4.94887083 -0.14088214 -1.09853390 0.01556035 -0.06053531 0.11720453 -0.51576257 +Ar 3.37520939 4.92154143 -6.70277809 0.65496008 -0.57491136 -0.11424534 0.45812541 0.58786110 0.02692669 +Ar -8.05800268 -3.10947137 3.85147123 0.54420538 -0.35356671 0.08529548 0.92111813 -0.35040045 0.05385907 +Ar 6.72232912 -7.33506745 6.78039838 0.32570662 1.10880567 -1.37382165 -0.31978326 0.68983156 0.12281872 +Ar 1.97432671 -0.73907261 -4.25656633 -0.47654550 0.29579073 0.84177353 0.23642605 -0.48763226 -0.93079044 +Ar -8.29981004 -1.11212891 -6.63136889 -0.66883941 0.10977952 1.14870105 0.39894753 -0.05410744 0.61342212 +Ar 6.82968624 -2.32681556 -2.20846116 0.95155781 1.40919157 0.01186284 0.11710547 0.39870360 0.03077009 +Ar -0.54482324 -2.36021905 -5.40429447 0.65698387 0.26944680 0.21357897 -0.80432247 -0.59678632 0.03927120 +Ar -2.32982990 -1.42815838 5.67266269 -0.03151138 -0.56077164 -1.05972573 -0.40236601 0.19842420 -0.44321814 +Ar 1.13276287 -3.08111692 8.34397385 0.00691501 0.03554737 -0.07596588 0.17288124 0.24075739 0.62671451 +Ar 4.57277841 -7.69412881 -6.69139829 0.27498189 0.73371791 -0.49320171 0.33472505 0.10689899 -0.14430909 +Ar 5.45586212 -0.04540521 -4.86776859 -0.38355800 0.40360242 -0.04208815 -0.48976671 0.02309446 -0.31227148 +Ar 4.53269535 -7.20465273 3.62409262 0.18397475 -0.61011417 0.15774587 0.11599753 -0.28495417 0.68921983 +Ar -5.27533260 8.32388119 -5.36856092 0.83659504 -0.77841333 -0.07956011 0.29732172 -0.22318442 0.09658425 +Ar -8.15703487 5.14345978 -1.29989451 0.58070326 0.14732410 0.06186164 0.32936935 0.49313383 -0.65693220 +Ar 4.29346021 5.86583958 -0.72977631 0.69467849 -0.19694036 0.34144072 0.08226070 -0.45310987 0.34577798 +Ar 3.44809538 1.02468318 -7.36848144 -0.07776101 0.15087147 -0.63177740 -0.09175018 -0.30056065 0.24452148 +Ar -1.62948024 7.82315278 5.74730128 -0.88038912 0.53234882 -0.79371967 0.00921222 0.11836340 -0.25058961 +Ar -0.04653394 4.45393533 -7.31527131 0.12264731 0.26165779 0.31219185 1.07932126 0.25343518 -0.16433423 +Ar -1.49061823 1.89605792 -4.98301474 -0.18218095 -0.82312710 0.38874786 0.15287135 -0.39745458 0.15710770 +Ar 3.22727304 -7.74860933 -2.68886865 0.21660717 0.93117193 -0.50425179 0.60829009 0.98758959 0.34950153 +Ar 0.26672127 -5.04319950 0.96738440 0.19341248 -0.13670788 0.23379210 0.90450481 0.17991373 -0.00892549 +Ar -1.61726406 -5.14208627 -7.71103314 0.13322267 -0.65085992 -0.02730395 -0.19568829 -0.03810677 -0.49388606 +Ar -4.63136480 -2.04933675 -6.37970140 1.06759425 0.03215592 -0.32349908 -0.05750827 -0.15607505 -0.93856082 +Ar -7.47970144 7.30829259 -8.02490226 -0.42923947 -1.00859743 -0.41857193 -0.18896159 0.65180153 -0.96997048 +Ar -3.24320309 -8.27145409 -8.17018453 -0.22938471 0.65338012 0.02968566 -0.30022875 0.06335392 -0.88309191 +Ar -2.05115294 2.23167437 6.85530163 0.67485065 -0.55832472 0.62844659 -0.23719220 0.30213039 -0.46108889 +Ar 2.76425603 -3.37255664 3.47308230 -0.45912830 -0.13369349 0.43714433 0.85284178 0.48418342 0.70453819 +Ar -6.80211126 3.90506037 -7.77696982 -0.10093978 0.57619599 0.60617812 -0.23778463 -0.78192465 -0.23191672 +Ar -7.75528382 2.36307861 6.59370730 -0.30485928 0.13496715 -0.13583366 0.93344217 -0.87255780 -0.15400182 +Ar 7.64753958 -1.07710669 6.83251998 0.07351520 -0.20130926 -0.71828602 1.08962631 -0.03214083 -0.07702672 +Ar 0.45019596 0.14241000 -0.38477185 -0.09485782 0.08510993 0.18326294 -0.14762224 -0.39231219 -0.39626753 +Ar 3.07819996 -0.82881920 6.18166879 0.29313991 -0.57722154 0.23901280 0.56437103 0.11711131 -0.20495445 +Ar 0.66258639 1.04183107 3.95794260 -0.20618150 0.68265977 -0.45626720 -0.20036759 -0.03304917 0.56607210 +Ar 7.14387112 -6.04492798 -2.97487586 0.67908645 0.55131182 -0.29317043 0.24937944 0.02306887 -0.60026592 +Ar 4.24831028 -4.30740522 -0.64714751 -0.50886039 0.31063774 0.12383221 -0.92216528 -0.18882120 0.23898149 +Ar -6.62454650 2.65630842 1.39702552 0.57979053 -0.96362910 1.25200722 1.02340878 -0.06265472 0.57823001 +Ar -3.34519698 4.70096618 -6.76971468 0.50980798 0.25801042 -0.30295843 0.14432746 0.41902793 -0.30807024 +Ar -4.72621439 0.78185624 -4.63684674 0.78891709 -0.64608654 -0.76378534 0.57473056 -1.32557116 0.46541095 +Ar -7.94500427 -3.64303587 7.96568355 -0.24755685 -0.14622361 0.06967253 0.40495785 0.10279203 0.46791282 +Ar 6.03286087 -3.85568457 6.21506502 0.43298209 0.47054017 0.56673178 -0.46925371 0.65493720 0.22193491 +Ar -1.00727238 7.15609117 1.46865646 0.00884886 -1.08675215 -0.48047868 0.14772571 -0.35447516 -0.42246048 +Ar -6.78513652 8.01761237 0.98757666 -0.28367820 0.17753519 -0.60471984 0.51449598 0.15252907 0.03382851 +Ar -3.44237936 1.43282113 2.97210084 0.50785767 0.30797907 -0.51898877 0.32759708 -0.89367803 -0.22814092 +Ar 0.56760546 -8.71992883 -8.36413266 0.38481938 -0.09752366 0.24819696 0.71509759 0.50533916 0.08196508 +Ar 6.94157679 2.43116961 0.85480844 0.51665173 -0.14918256 0.06050925 -0.26124391 -0.51011656 0.73955378 +Ar -3.98450760 -1.59018830 1.07834111 -0.70613664 0.80130504 -0.04582753 0.37525661 -0.34344317 1.31087333 +Ar 1.37924375 -6.37503980 -6.09354241 0.39714951 -0.20913798 0.23039478 -0.33828581 -0.13768943 0.31490967 +Ar -6.25876955 -7.71351140 6.72814527 -0.78265079 -0.09141398 0.88105938 0.39761772 -0.14551277 0.59283381 +Ar -4.66357711 0.97740897 -1.16428659 0.20145183 0.66682264 0.31919986 0.24547945 0.06850656 -0.46740439 +Ar 6.56393131 -4.66637328 1.63500018 -1.34536408 0.20575975 -0.68833447 -0.03040677 1.38943827 0.97283991 +100 +Lattice="17.39529698704239 0.0 0.0 0.0 17.39529698704239 0.0 0.0 0.0 17.39529698704239" Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3 energy=-9.364913834645632e-06 pbc="F F F" +Ar 4.07264346 2.28873412 2.60348286 0.87296351 -0.23379289 -0.04567039 -0.43803262 0.27221282 0.26141645 +Ar 4.33809717 0.66734889 -1.49796606 -0.34607811 0.25455378 -0.10854083 -0.50248629 0.70057368 0.05714442 +Ar 0.74874430 4.80799289 4.83689456 -0.00820481 0.02412550 -0.62189337 0.66300648 0.32230463 0.48075806 +Ar -7.71591281 -1.01181910 -0.35965476 1.19694640 -0.09554428 -0.59651920 0.74921717 -0.28693185 0.09604745 +Ar -6.12484989 -1.05849341 5.95838781 -1.12390856 0.69923858 0.73850894 0.04107885 0.42047379 -0.07039544 +Ar 5.95120352 4.54831579 -3.65787716 -0.31758818 -0.10865892 0.86205039 0.03577863 0.26285225 -0.08415855 +Ar -1.98632995 3.09324795 -0.50990389 -1.06208100 -1.35554862 -1.31026779 -0.66392875 0.37529236 0.08142948 +Ar -2.77971999 -1.60427011 -2.52739704 -0.60361034 -0.42062747 0.37708232 -0.74313855 -0.22309441 -0.25570936 +Ar -4.11571165 -5.99736578 -3.50366266 -0.22934177 -0.96932818 -0.26693665 0.20284760 0.69266509 -0.03343535 +Ar -4.02365450 7.87667742 -1.87062400 -1.34333531 -0.26783437 -0.32451460 0.31544572 -0.34640421 -0.07976176 +Ar -7.29730640 -5.73444505 -5.93771844 -0.11271997 -0.74345259 0.68475020 0.02951732 -0.53228827 -0.30030888 +Ar 5.78494439 -1.47136438 3.12087637 0.51614188 0.03069537 0.37734374 0.17393664 -0.24471944 0.09922363 +Ar 3.43712678 -6.35833404 7.20970318 1.08056203 -0.88403388 0.23042991 -0.42637398 -0.31376698 -0.79544170 +Ar -5.41861186 -4.96861068 3.32906804 -0.19039234 0.15746384 -0.51078192 0.78911959 -0.02128427 0.41867990 +Ar 3.56332786 3.41125654 7.19148776 -0.56014618 0.26281342 -0.06748528 0.54294685 -0.29047080 -0.22572405 +Ar -4.81704778 0.60036275 -8.39596199 -1.02384156 -0.95830074 0.05119830 1.12154456 -0.08460811 -0.08520840 +Ar -0.80834082 -1.68192313 2.17604590 -0.28516702 1.31400778 -0.35280555 -0.91309195 0.00755015 -0.32561577 +Ar -5.28928331 6.83018741 4.51854519 -0.34417298 0.05462878 0.17380641 -0.15000432 0.03402096 0.42991054 +Ar 0.88160479 5.92934249 -2.61126043 0.31372150 0.65648784 -0.15666283 -0.04542106 0.25176358 -0.11611136 +Ar -4.40672403 5.18681485 0.33334999 0.19425447 -0.15565760 0.40321235 -0.09385002 0.44627207 0.01557469 +Ar -4.12440820 4.23445276 -3.28545674 0.20919094 -0.06900846 -0.39478833 -0.15324476 0.01470523 -0.28806128 +Ar 1.95302205 2.50404469 -4.27051215 -0.40401855 0.50401091 -0.37704719 0.31449237 -0.43556163 -0.60805562 +Ar -7.59268822 -5.19164099 0.11659798 0.21453692 -0.08316413 -0.40611812 0.08563478 0.45413429 0.14842158 +Ar 3.62628724 7.26711122 7.01375464 0.85535072 0.08761396 0.40114748 -0.64465380 0.37848217 0.14190952 +Ar 2.32953649 -8.19103993 0.64516930 -0.44952452 0.71363266 0.38444463 -1.07016923 -0.20208298 -0.47611404 +Ar 0.85668658 -7.59130434 4.16655373 -1.50725526 0.40330879 -0.42391461 0.22847166 0.26662765 -0.14818601 +Ar -3.96759866 5.22929406 7.71983254 0.43940469 -0.55761607 0.23710130 0.39051451 0.56559796 0.13410034 +Ar 5.97701188 1.26448343 5.06261275 -0.19789669 -0.58465288 0.88773904 0.23975560 -0.16124590 0.03443352 +Ar -2.79763568 4.57370607 3.87591375 -0.56326211 0.00589022 0.52844990 -1.08388468 -0.65659833 -0.37896110 +Ar 6.05883773 7.67983634 -3.61525034 0.09592048 -0.95635401 -0.81472907 0.84877349 0.17437931 -0.31059929 +Ar 8.71664833 -7.75740738 3.15454472 0.60509914 -0.81129878 0.14854416 0.45937294 -0.42520645 1.15462266 +Ar -7.72108210 0.29561342 3.23727305 0.02863604 -0.06540140 -0.50675392 0.03567634 0.11039744 -0.19536079 +Ar -8.21170070 0.60221615 -3.27539901 0.36879774 0.10852116 -0.60666504 -0.54111622 -1.35132023 -0.54232566 +Ar 1.52936361 4.82275436 1.53899770 -0.47843732 -0.33465007 0.99185621 0.88446497 0.56490255 -0.67959894 +Ar 6.20448762 -8.61639430 -0.24010032 0.29366693 0.00366686 -1.10342680 0.03382110 0.66269680 -0.81813013 +Ar -3.06886085 -4.92416809 -0.31804672 0.33343893 0.40820323 -0.18137362 -0.82342992 0.06988601 0.01128480 +Ar -0.22166601 -4.52283887 -2.84102081 -0.29452918 1.19244850 0.25528844 0.30303214 -0.74458327 -0.22387626 +Ar -0.44072468 0.09767840 8.66447283 -1.30464083 -0.62014896 0.38060674 0.50272720 -0.39820040 0.03012532 +Ar 7.22578289 1.31931645 -7.84983685 0.07751104 0.58051982 0.33377678 -0.05465712 -0.03235025 0.74842497 +Ar 4.18981096 -3.99834015 -4.53848638 -0.21119084 -1.33157785 0.29256431 0.21012420 -0.69365943 0.33574195 +Ar 7.91239133 5.87862044 2.75172732 -0.17976947 -0.44914606 -0.41479323 -1.07124735 0.41252918 -0.00818639 +Ar -2.42942732 -7.25964251 3.37403886 -0.18079308 0.11769249 -0.34334728 -0.13335509 -0.35176788 -0.26732702 +Ar -7.12133090 -7.87067074 -2.56660957 -0.45822292 0.40249795 -0.22381211 -0.67107878 -1.43269618 -0.03359889 +Ar -0.94440667 7.62113542 -5.35339888 0.35924018 0.90189759 -0.02847527 0.39223996 -0.73687022 0.65774220 +Ar 4.12838416 6.33629241 3.21318314 -0.25437830 0.51199328 -0.24310769 0.07619019 0.67468362 0.02730106 +Ar -0.78860081 -7.78138800 -1.07752288 0.46573319 0.93242650 0.33561635 -0.18464421 0.23270696 0.97941134 +Ar -4.79572367 -4.51897325 7.62755558 -1.12887444 0.69638177 -0.44744851 0.69408956 -0.29215200 -0.27396862 +Ar 5.49392048 -2.32381807 -7.61897016 0.86785083 -1.04468802 0.49660123 0.50018876 0.52462162 0.38052479 +Ar -7.14226054 -2.87143174 -3.40171278 -0.77472710 -0.01596034 -0.84943381 0.29465935 -0.10847354 -1.19946798 +Ar -0.53366560 -4.29815988 4.94992969 -0.19061582 -0.81844709 0.14748023 -0.03366520 0.21574567 0.12732229 +Ar 3.41558815 4.90930924 -6.70210184 -0.22255591 0.16717969 0.44099904 -1.09522567 0.46303582 0.81168229 +Ar -8.04411430 -3.12919360 3.83608099 -0.17658510 -0.26020491 -0.36253134 0.06877355 -0.20240166 0.88297096 +Ar 6.71886172 -7.27394494 6.71415834 -0.08759870 0.62114106 -0.31444757 0.03504631 -0.83134478 1.43551724 +Ar 1.94459197 -0.73012916 -4.24017835 -0.76133138 -0.15591897 -0.08022540 0.30146043 -0.39129408 -0.15204059 +Ar -8.32966366 -1.10694163 -6.57837170 -0.65074529 0.30890807 0.68488271 -0.89066409 0.29326304 0.83867646 +Ar 6.86174460 -2.24444426 -2.21759069 0.26658729 1.19203075 0.00777125 -0.28364110 0.31048307 0.41773969 +Ar -0.51260222 -2.32912803 -5.38738339 0.47779035 0.42397707 0.35799627 -0.50467575 -0.23060346 0.41895322 +Ar -2.33243138 -1.42109557 5.60628592 0.31621099 0.45866613 -0.41476650 -0.27520341 -1.05338964 0.70115647 +Ar 1.15890251 -3.08283797 8.33601150 0.55112105 -0.31427018 -0.02603107 -0.18176163 0.16077837 0.36023201 +Ar 4.58344643 -7.64770939 -6.73247029 0.12095538 0.89613603 -0.56355776 -0.17517445 0.40172358 0.60647052 +Ar 5.41570672 -0.02648276 -4.84343502 -0.51466427 0.01284949 0.37040511 -0.51743848 -0.41039317 -0.71209644 +Ar 4.53735408 -7.24089257 3.65141510 -0.35934969 -0.55553356 0.23093666 -0.48817114 0.45467242 -0.29472307 +Ar -5.20852562 8.28113214 -5.34535571 1.75187709 -0.56066955 0.43899488 0.80208865 0.62425111 -0.61290859 +Ar -8.12081256 5.13611597 -1.27477593 0.40939678 -0.12684694 0.11000503 -0.03242958 0.33422710 -0.30903415 +Ar 4.34275870 5.83346231 -0.70091184 0.71636948 -0.79085757 0.47684659 -0.10508792 -0.99113878 -0.35565926 +Ar 3.44639979 1.02112634 -7.39768906 0.54053352 0.10699252 -0.64985640 0.43877372 0.99058015 0.15281523 +Ar -1.66393440 7.83182580 5.72276622 -0.35394495 -0.35657639 -0.41404686 -0.33166859 -0.12407470 -0.94275574 +Ar -0.04776514 4.51939824 -7.30757139 -0.06492500 1.53681406 0.13254668 -0.67472716 -0.27921773 0.25735136 +Ar -1.50052303 1.86420840 -4.96210269 0.01660775 -0.25161465 0.23739367 0.06828312 -0.42716094 -0.43751753 +Ar 3.26445135 -7.70724492 -2.70193661 0.83310713 0.49190014 -0.57511467 0.62800791 0.23663055 0.59099899 +Ar 0.32080421 -5.04525088 0.97242499 0.91838355 -0.05216839 0.26653560 0.57295211 -0.28962518 -0.80845046 +Ar -1.61147617 -5.15915226 -7.70903783 0.28430886 -0.26973801 0.18313044 1.25302378 -0.39199080 0.86254212 +Ar -4.54685901 -2.03372232 -6.40377571 1.55311415 0.42806002 0.02911769 -0.53637085 -0.55820261 0.74834317 +Ar -7.50579746 7.28807057 -8.05243596 -0.54173348 0.20535102 -0.20196413 -0.15398607 0.16181473 0.32713250 +Ar -3.26843864 -8.24582430 -8.18039476 -0.14096919 0.32297917 -0.10297991 0.42640715 0.18161967 -0.27216347 +Ar -1.99748825 2.19976081 6.89683399 1.14299638 -0.53859654 0.78369982 0.07374443 0.63301568 -0.21810908 +Ar 2.76298933 -3.39463342 3.48681213 0.08991346 -0.40867964 0.26976862 -0.14799262 0.91277657 0.52221163 +Ar -6.81431607 3.92916696 -7.76070182 -0.12649831 0.25521193 -0.26697281 0.24989627 -0.49255206 0.40653307 +Ar -7.76366920 2.35510393 6.57117250 -0.08891475 -0.05757972 -0.79042752 -0.39384241 0.10228864 0.05395585 +Ar 7.65735679 -1.10977262 6.79405349 0.28904090 -0.76408429 -0.63328675 -0.20261439 0.63724090 -0.86730537 +Ar 0.42323816 0.15586788 -0.36726005 -0.87321219 0.25398191 0.33457445 0.06750502 -0.72742303 0.55400530 +Ar 3.10379903 -0.86208035 6.20532902 0.44773724 -0.61548314 0.28147589 -0.18599529 0.62998437 -1.26482034 +Ar 0.64533645 1.09052348 3.93065334 -0.39499849 0.89074868 -0.30115888 -0.01193110 1.01964389 0.43880842 +Ar 7.20306408 -6.00468771 -2.99710719 0.99063750 0.69468267 0.17316679 -0.09212930 -0.68998188 0.42037781 +Ar 4.20454313 -4.30986366 -0.63777604 -0.48819592 -0.32794031 0.20094491 0.54638219 0.01289839 -0.11105251 +Ar -6.57919489 2.59716524 1.48516917 0.49799387 -0.88262373 1.26548283 -0.42959338 0.63914068 -0.87340459 +Ar -3.30125759 4.72457120 -6.80562347 0.90910748 0.12227325 -0.48792508 -0.38699714 -0.91387576 0.76391290 +Ar -4.64491749 0.75404925 -4.65941501 1.17461014 0.17108458 -0.12908372 -0.38665375 0.11869824 -0.15973538 +Ar -7.96351622 -3.66694079 7.99540543 -0.45308765 -0.63315748 0.37289731 0.15089688 -0.35004195 -0.11495634 +Ar 6.03871205 -3.82142157 6.23135565 -0.18370806 0.45639260 0.05431145 0.62456039 -0.28646328 -0.66218366 +Ar -1.00809619 7.09302774 1.41327358 -0.10702259 -1.00805180 -0.87294244 0.18061156 0.26109614 0.22383001 +Ar -6.81432532 8.03005594 0.96522936 -0.38021203 0.28002485 -0.08778405 0.66077500 0.12738980 -0.20971155 +Ar -3.40162529 1.41254289 2.93918544 0.32655699 -0.89679222 -0.65129452 -0.49254098 0.00907689 -0.37652299 +Ar 0.58068329 -8.71179660 -8.35481622 0.24966263 0.20291862 -0.01802033 0.78226670 0.78679487 -0.85093307 +Ar 6.98333910 2.45559481 0.88869354 0.64401290 1.10145547 0.63527684 0.64919451 0.51975116 -0.05839854 +Ar -4.03623062 -1.54086674 1.11302148 -0.99805120 0.71798336 0.46481473 -0.20248632 -0.44411964 -0.96941292 +Ar 1.41306717 -6.40788048 -6.08200595 0.75174639 -0.44966905 0.38965815 -0.48307544 0.61312740 0.08420905 +Ar -6.31216059 -7.70954560 6.78638719 -0.80797820 0.23350807 0.89117960 -0.06284631 -0.24444617 0.22792152 +Ar -4.65214645 1.01622508 -1.14152718 0.25412638 0.29838185 0.66820525 0.05134401 -0.20256752 0.86459866 +Ar 6.50876797 -4.64111581 1.59058915 -1.00846626 0.33559700 -0.80088691 0.37573604 0.15456476 -0.36691309 +100 +Lattice="17.39529698704239 0.0 0.0 0.0 17.39529698704239 0.0 0.0 0.0 17.39529698704239" Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3 energy=-9.459801303635258e-06 pbc="F F F" +Ar 4.10610255 2.29501201 2.57153457 0.45872307 0.04487008 -0.76905345 0.16390885 -0.90227462 1.33593230 +Ar 4.31310420 0.70827856 -1.52315637 -0.69303440 0.55914974 -0.78206751 0.17937100 -0.40387726 -0.09347736 +Ar 0.77047584 4.80106001 4.78789299 0.35836375 -0.00813984 -0.93023754 0.01274943 0.45495859 0.69010628 +Ar -7.64691021 -1.03246664 -0.38301839 0.75395061 -0.20525244 -0.01796636 -0.48149208 0.98233553 0.38646649 +Ar -6.17130172 -1.01431926 5.99544185 -0.46488043 0.21924020 0.32127344 0.20113583 -0.52769922 -0.52841327 +Ar 5.92932559 4.54401821 -3.60891551 -0.34414945 -0.20738366 1.04296067 0.83209796 -0.72465445 0.51322806 +Ar -2.02619446 3.03459741 -0.58665562 -0.33772854 -0.81968193 -0.62828674 0.33144611 -0.67616027 0.41753484 +Ar -2.83016829 -1.61444798 -2.50079505 -0.90762271 0.19688221 0.53559000 -0.23287832 0.19589653 0.35136004 +Ar -4.10577289 -6.05513198 -3.52672375 0.31849970 -0.46111013 -0.68098594 0.30997129 0.19402241 -0.45509289 +Ar -4.09177076 7.86258588 -1.88133809 -1.16124759 -0.08409670 -0.32593379 -0.82872261 1.04471949 -0.55673026 +Ar -7.31599863 -5.75137138 -5.91201360 -0.28923806 0.07318648 0.40963406 0.18320670 0.03764059 -0.35453615 +Ar 5.81208469 -1.48254539 3.14969931 0.39877500 -0.29225535 -0.02775680 -0.13909868 -0.15417423 -1.06719455 +Ar 3.48149439 -6.41475597 7.19084225 1.11721834 -0.87444668 -0.27546594 0.04442604 -0.12482999 -0.26356267 +Ar -5.42011899 -4.98273320 3.30104626 -0.17857909 -0.16958858 -0.57410034 -0.17301077 0.79506970 -0.64416327 +Ar 3.54079786 3.41860835 7.16860276 -0.21261059 0.19438665 -0.20234337 0.52503597 0.87410133 0.33947060 +Ar -4.84314200 0.52252012 -8.37891404 -0.05347323 -1.27868924 0.36692479 0.76543398 0.19464567 -0.66235891 +Ar -0.82164752 -1.62967350 2.17083151 -0.26698643 0.48911828 0.06204973 -0.13373084 0.47995671 -0.00411460 +Ar -5.27167635 6.85204777 4.55859814 0.85899574 0.43415636 0.56346672 0.69657498 -0.35214185 -0.03032466 +Ar 0.92804226 5.99160942 -2.62649447 1.05135971 1.07963093 -0.04403116 -0.11510133 -0.67692925 0.57274717 +Ar -4.40467556 5.17650505 0.34853775 -0.08310089 -0.30993559 0.09919184 -0.06119277 -0.22006876 0.74999739 +Ar -4.13218938 4.25180297 -3.31802339 -0.48047290 0.46430128 -0.34432045 -0.17285122 -0.52538775 1.14994975 +Ar 1.95323277 2.54499887 -4.28585427 0.28978517 0.93604442 -0.25991360 -0.03877053 0.36230885 -0.19779413 +Ar -7.57706170 -5.21596490 0.09247308 0.36076657 -0.11870773 -0.15618881 0.06990364 0.76646188 -0.19615872 +Ar 3.65777498 7.24479932 7.06257393 0.43882952 -0.63972483 0.82952566 0.79478433 -0.08741075 0.57688304 +Ar 2.29139578 -8.16865937 0.66650704 -0.03607187 -0.42008532 0.34655465 -0.12398815 -0.86695281 -0.49225823 +Ar 0.79579591 -7.57054078 4.14455860 -0.47992972 0.06609553 -0.13557729 0.32297576 -0.01172380 0.89701489 +Ar -3.92997103 5.23750341 7.74564824 0.75380061 0.53765829 0.68787655 -0.39152588 -1.09630455 0.48274604 +Ar 5.97146953 1.21998399 5.10031753 0.53624584 -0.71884594 0.13977518 0.79913854 0.66605760 -0.40764887 +Ar -2.83157071 4.54952939 3.90554018 -0.26050640 -0.10908052 0.39709920 0.85224326 0.35583783 0.09981460 +Ar 6.07185509 7.63300454 -3.63660228 0.10305682 -0.62124331 0.06064641 -0.26245322 -0.10833362 -0.29408864 +Ar 8.74833176 -7.80990509 3.15087791 0.69731890 -0.87565085 -0.12370391 0.50754380 -0.10845551 -0.66317846 +Ar -7.72927302 0.29123023 3.21572034 -0.24947449 -0.03337107 -0.41267861 0.53370906 0.69855812 -0.10274121 +Ar -8.20595502 0.59782579 -3.30261374 0.09936700 0.18596449 -0.23014126 0.76544279 0.36199984 -0.57096488 +Ar 1.51001794 4.79948586 1.56764422 -0.79830862 -0.38026957 0.42443516 -0.70956052 0.16198277 0.55841467 +Ar 6.19947236 -8.59473276 -0.31832873 -0.38256450 0.34987927 -1.03810139 -0.30878343 -0.18595744 0.36620645 +Ar -3.05669427 -4.91344802 -0.34138306 0.27601190 0.00436731 -0.22874261 -0.78282982 0.08990271 -0.11732266 +Ar -0.21075736 -4.50014800 -2.81379864 0.06752634 0.01205111 0.37139320 -0.50963571 0.32993446 -1.44410302 +Ar -0.49923143 0.06608299 8.67587757 -0.38805983 -0.11875402 -0.02687334 0.63230117 0.38720879 -0.36898853 +Ar 7.22540186 1.35735017 -7.83122203 0.20972851 1.05605212 0.49235464 0.78115069 0.04604579 0.87726909 +Ar 4.15337551 -4.06205198 -4.51191633 -1.05986766 -0.65702776 0.47409389 0.13419027 0.25284537 0.31433774 +Ar 7.88089126 5.86640874 2.72012792 -0.50432781 -0.49602110 -0.54710964 -0.19847608 -0.21615227 -0.56900214 +Ar -2.43215548 -7.23168924 3.35664364 -0.20987392 0.70513078 -0.47350883 -0.83289746 0.02858764 -0.18317250 +Ar -7.11369067 -7.85820263 -2.58230493 0.95775872 0.22934856 -0.21961557 -0.45439274 -0.29351353 0.16733167 +Ar -0.91486368 7.62704507 -5.33684727 0.62897220 -0.40750580 0.51856044 0.33798450 0.78334463 -0.27033274 +Ar 4.10702126 6.37358769 3.21437035 -0.33380229 0.72507491 0.20099084 0.05662356 0.52059196 0.36668293 +Ar -0.78993316 -7.71400773 -1.04600767 -0.00334439 0.88029263 0.66767025 -0.03704524 0.10678216 -0.17303959 +Ar -4.83989235 -4.49232981 7.59422220 -0.85498538 0.64732312 -0.49771727 -1.48788037 0.13395821 -0.51796820 +Ar 5.56548499 -2.34780553 -7.60969539 1.46221162 0.01344164 -0.31318122 -0.10006021 -0.55873197 -0.03816692 +Ar -7.17218404 -2.88701592 -3.45672658 -0.37612758 -0.36300743 -0.89826355 -0.03255224 -0.05535789 -0.30511587 +Ar -0.53438094 -4.34990738 4.95877274 -0.36568648 -0.86633241 0.21043624 -0.47266347 0.32614313 0.17470042 +Ar 3.40749223 4.90636790 -6.65928239 0.18566843 -0.33680463 1.11150602 0.41926429 -0.38469105 0.02490024 +Ar -8.06436511 -3.13045103 3.84792422 -0.20549734 -0.22932843 0.11711456 0.00915560 0.21640559 -0.13987872 +Ar 6.71192438 -7.22725233 6.72709119 0.08023503 1.24929898 0.43602635 0.40463555 1.27956624 -0.43363984 +Ar 1.91270963 -0.73185431 -4.23862687 -0.25047087 0.39448760 0.63223334 0.90009365 0.50687798 0.41744706 +Ar -8.38167846 -1.06228030 -6.55362319 -1.17754007 1.34506132 -0.18231333 0.32701863 0.20895187 -0.48700727 +Ar 6.86611409 -2.18629880 -2.20392353 0.06110798 0.92236718 0.02041492 0.00632396 0.38994276 -0.80077986 +Ar -0.49836779 -2.31996422 -5.35013375 -0.04014667 -0.04256964 0.31904446 -0.56835388 0.45956228 -0.04717217 +Ar -2.34187419 -1.40831017 5.59407959 -0.69415205 0.23642323 -0.48002678 -0.53837935 -0.05510267 -0.55098214 +Ar 1.17489313 -3.08699294 8.35291874 0.13668346 -0.31238554 0.47766429 -0.04608566 -0.18715930 0.31721035 +Ar 4.56843498 -7.60415316 -6.75096478 -0.29460934 0.23746420 -0.15609261 -0.37373404 0.21297937 0.55568933 +Ar 5.38043603 -0.01462463 -4.84781076 -0.11615190 0.45317404 -0.43159858 0.40389694 -0.43163724 -0.88202310 +Ar 4.53175503 -7.24725803 3.65113316 -0.00606720 0.05293561 -0.26655709 -0.17109210 0.39844826 -0.52671719 +Ar -5.12968208 8.26490327 -5.34018875 0.99610997 -0.00389738 0.03160302 -0.63628074 0.03555342 0.20525480 +Ar -8.08720039 5.13906579 -1.27900535 0.56349335 -0.12451039 -0.13612873 -0.44993494 -1.36893291 0.35926475 +Ar 4.38290063 5.78511141 -0.68195836 0.66131040 -0.70182138 0.40748006 0.44763746 -0.31511328 0.54917883 +Ar 3.46009453 1.02347278 -7.44235542 -0.31701111 0.07559352 -0.76518308 -0.67330256 0.10434818 -0.33858157 +Ar -1.69381582 7.79986431 5.70289168 -0.67725713 -0.42408312 -0.12418405 -0.38123728 -0.25057561 0.13898313 +Ar -0.04746838 4.62341044 -7.28028947 0.17971204 1.70900421 0.40091047 -0.67505884 -0.38821645 -0.44951075 +Ar -1.49128326 1.84978309 -4.95780684 0.22150721 -0.36380162 -0.08298156 0.35698059 -0.59302891 0.47366495 +Ar 3.31450857 -7.68823707 -2.72439975 1.00693121 0.06315168 -0.48275542 0.73117862 -0.17580282 0.36587300 +Ar 0.35234683 -5.05491912 0.96262301 -0.04352153 -0.04467878 -0.32866490 -0.38366979 0.08509174 -0.24888901 +Ar -1.58322355 -5.18789170 -7.70271396 0.27829048 -0.61837631 0.14147904 -0.22746653 0.00742026 -0.31429893 +Ar -4.46616119 -2.03328683 -6.39485561 0.73979231 -0.04517794 0.14342767 -0.27886708 -0.18566516 0.00009958 +Ar -7.56667611 7.31373719 -8.07376218 -1.12757060 0.31161312 -0.84055820 -0.33273694 -0.69088584 -0.08505612 +Ar -3.28394552 -8.22945072 -8.16347332 -0.20966530 0.05767213 0.64158062 0.61426113 0.37792901 0.00603865 +Ar -1.91263883 2.17764487 6.92121986 1.45263141 -0.26906241 0.44438557 0.21219347 0.03800931 0.08689892 +Ar 2.78889727 -3.40117793 3.49957530 0.69786299 0.07540009 0.69911948 -0.96610295 0.40268659 0.31590269 +Ar -6.83641195 3.91911209 -7.74223938 -0.16266112 -0.53417408 0.68175938 -0.02205172 0.32716418 0.29381890 +Ar -7.76088559 2.34945852 6.51009560 0.49677811 -0.42506894 -0.93448368 0.18744536 -1.00395148 0.36594042 +Ar 7.65140466 -1.14297381 6.75544187 -0.59539876 -0.84741472 -0.59828540 0.23327608 0.10821550 0.06725426 +Ar 0.40922329 0.17335894 -0.33528629 -0.07179600 0.32202295 0.47644104 -0.55864425 -0.01190955 0.02189939 +Ar 3.12839867 -0.88416800 6.19500039 0.75719412 -0.03532863 0.03956851 -0.46656703 0.02695328 0.59836577 +Ar 0.63937331 1.13749648 3.93648323 0.09842602 0.38251657 -0.00410307 1.07661764 0.09244677 0.13664285 +Ar 7.26606278 -5.96031917 -2.98650898 0.92502547 0.51691910 -0.05667909 -0.69963675 -1.21059433 -0.85524502 +Ar 4.16226507 -4.32583353 -0.63725072 -0.90529221 -0.23541437 0.29173437 -0.13563149 0.32689133 0.28362053 +Ar -6.53418865 2.55728814 1.55823657 0.55528969 -0.63811273 0.83712343 -0.02829929 0.18810260 -0.53204048 +Ar -3.27949629 4.71473827 -6.83205585 0.05727089 -0.11248878 -0.30616792 -0.83978889 -0.38200373 0.87619594 +Ar -4.60430480 0.73622891 -4.66356617 0.21894294 -0.54245462 -0.05397469 0.53395510 0.25509081 0.35636685 +Ar -7.97375883 -3.69621885 8.00841994 -0.13003231 -0.28536206 0.01482191 -0.31716850 -0.16068702 0.30091753 +Ar 6.05020071 -3.81559265 6.24526919 -0.20059352 -0.07779153 0.48280621 -0.54812691 0.66553728 0.83849917 +Ar -1.01967772 7.02857168 1.38114390 -0.25304128 -1.03428654 -0.73834402 0.04147760 -0.14186231 0.12835691 +Ar -6.83567255 8.03505753 0.91508875 -0.25375215 0.21662944 -1.16302943 1.31270161 0.33203139 0.19424433 +Ar -3.39919152 1.40078556 2.91148000 -0.45671427 0.22933743 -0.37975074 -0.52561103 -0.08946579 -0.18074708 +Ar 0.59884920 -8.71793814 -8.36288217 0.05212089 -0.32886645 -0.15022469 0.57168781 0.49206930 -0.16779238 +Ar 7.00854139 2.51940848 0.91874872 0.31363840 0.77853279 0.19753535 -0.07667745 -0.51785150 -0.44180771 +Ar -4.07521827 -1.51819646 1.12715815 -0.61055470 0.22775582 -0.25478599 0.73792636 0.01856582 -0.88224244 +Ar 1.44190427 -6.41521570 -6.06478186 0.04769655 -0.23953934 0.46451004 -0.64376395 -0.32427952 0.63420491 +Ar -6.35235906 -7.70439759 6.84580179 -0.56262305 -0.04616946 1.06178120 -0.07696714 -0.64488605 0.62516305 +Ar -4.65963504 1.06713601 -1.09999331 -0.35669071 1.19243985 0.49454628 -0.07655341 -0.47256945 -0.52503572 +Ar 6.42489253 -4.64367482 1.56056551 -1.48611854 -0.71826964 -0.20838181 0.43830719 -0.32477567 -0.46463021 +100 +Lattice="17.39529698704239 0.0 0.0 0.0 17.39529698704239 0.0 0.0 0.0 17.39529698704239" Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3 energy=-9.544429623006554e-06 pbc="F F F" +Ar 4.10322363 2.27752162 2.54725280 -0.56485794 -0.47906810 -0.36963692 -0.30015525 -0.95467782 -0.27114874 +Ar 4.29342718 0.73316585 -1.54026639 -0.20135560 0.11272606 -0.29575709 -0.93594248 0.09116117 -0.79002490 +Ar 0.78993933 4.80379855 4.75630293 -0.11746728 0.11138188 0.03018185 -0.48928895 0.28712904 0.72959097 +Ar -7.61942081 -1.01783570 -0.39857364 0.60203239 0.40321059 -0.55028229 0.21833020 0.65100958 -0.57856078 +Ar -6.19652579 -1.00129245 5.99639316 -0.57021536 0.50189892 -0.43634612 -0.31566647 0.49370054 -0.10921110 +Ar 5.92691923 4.52320535 -3.54158337 0.40448638 -0.70097000 1.01344464 0.22490668 0.33394848 -0.25557169 +Ar -2.05849942 2.97933868 -0.60886256 -0.77232179 -0.58802834 -0.58097680 -0.21296438 -0.44292785 -1.05930348 +Ar -2.88675101 -1.61362625 -2.49757837 -0.80622314 -0.17022911 -0.24658072 -0.05791192 -0.75317871 -0.03700249 +Ar -4.07702441 -6.06753056 -3.58073866 0.79615305 -0.21853950 -0.83170590 0.29438725 0.19621527 0.12010938 +Ar -4.15962639 7.88583267 -1.88790423 -0.92034299 0.23110122 -0.37809612 -0.19501777 0.44838583 -0.73507488 +Ar -7.33170243 -5.72836401 -5.91215609 -0.27892864 0.35463567 -0.23431519 -0.18675461 -0.34418919 0.60658677 +Ar 5.81546565 -1.50177477 3.14082789 -0.27621742 -0.44212023 0.05170808 -0.42335582 -0.30071176 0.95438327 +Ar 3.55197197 -6.45221277 7.16680906 1.19822110 -0.34004558 -0.02598219 -0.05073231 0.73817101 1.20401207 +Ar -5.44269719 -5.01930806 3.25108633 -0.49622095 -1.07955123 -0.87334405 -0.17080632 0.31532973 0.17619555 +Ar 3.55999303 3.42445644 7.15793997 0.50726225 0.14825834 -0.20156008 0.52611804 0.66100027 0.04335394 +Ar -4.82306484 0.45118407 -8.36030117 0.43763801 -1.10252226 -0.10026228 0.09515000 -0.47955357 -0.77080068 +Ar -0.83853765 -1.62784271 2.15206857 -0.06697235 -0.14271093 -0.79370573 0.60540576 -0.02160502 -0.30436392 +Ar -5.23425598 6.87042376 4.59552039 0.07617198 0.20448661 0.84427437 -0.67887119 -0.38598665 0.19166261 +Ar 0.99453453 6.04454677 -2.60633549 1.14076521 1.00777841 0.25393652 0.35012036 0.02831795 -0.54829928 +Ar -4.39698571 5.16212562 0.34996221 0.07891209 -0.26899865 -0.34818705 -0.01164756 0.13705117 0.27620434 +Ar -4.18155208 4.24990892 -3.34105964 -1.20348534 -0.41239459 -0.44672043 -0.25312381 0.41056971 0.08380542 +Ar 1.95835985 2.60583174 -4.29789655 0.32657939 0.95066993 -0.19626748 0.63597002 -1.61528452 -0.41468963 +Ar -7.56421587 -5.22519546 0.13885061 -0.14709591 -0.16033400 1.36562878 -1.00020335 -0.72827512 0.31580096 +Ar 3.68447984 7.19862002 7.10518038 0.45692770 -0.74276599 0.71490158 0.15973298 0.37060130 0.31891308 +Ar 2.28997963 -8.23210291 0.69992426 -0.43064608 -0.87967783 0.72889201 -0.52887257 0.55104903 0.36283549 +Ar 0.76272649 -7.56030746 4.14065726 -0.53815259 0.54814631 -0.00988851 0.40389504 0.71760270 0.61642331 +Ar -3.92560183 5.26969396 7.79102130 -0.38816312 0.57889945 0.50136602 0.02890681 1.21869427 0.41609403 +Ar 6.00310334 1.16552841 5.10985021 0.12283711 -1.36177680 0.23616422 -0.59390319 0.31643212 -0.25965293 +Ar -2.83356409 4.53796649 3.91416798 -0.46905227 -0.11915334 0.06716394 -0.70165477 -0.41219511 -0.14452605 +Ar 6.08493644 7.59426998 -3.63285216 0.05752263 -0.65277319 -0.01765394 0.67223977 0.28694248 0.22726603 +Ar 8.77981413 -7.86550224 3.14284870 0.46152416 -0.24334058 -0.08594517 0.02718881 0.16325630 0.01357442 +Ar -7.73422090 0.29067512 3.17116274 -0.30496063 0.30619998 -1.01140029 0.09219593 0.37319666 -0.21560857 +Ar -8.15214060 0.60451332 -3.33202246 1.05781420 0.24550058 -0.44666406 -0.48044679 -0.27289293 -0.34484573 +Ar 1.45682320 4.77964135 1.57086492 -0.33758199 -0.31959776 -0.28387139 0.62920323 0.18710587 -0.28274058 +Ar 6.18358800 -8.57905184 -0.35199855 -0.22934373 0.45278858 -0.36222625 -0.66956148 1.03571484 -0.01116707 +Ar -3.05423713 -4.90165386 -0.36752035 0.26973842 0.58323536 -0.37005170 0.61321367 -0.21438994 0.04750931 +Ar -0.21719641 -4.47417235 -2.82244991 -0.01821203 0.10614451 -0.21081027 0.12993019 0.20952726 -0.06437647 +Ar -0.48322088 0.08267781 8.67694281 0.69491382 0.47687741 0.23765168 0.19860048 0.30014748 -0.45881692 +Ar 7.23810001 1.38994182 -7.79751331 -0.13690911 -0.27789947 0.48070477 0.15304782 -0.08737230 -0.17323720 +Ar 4.09630271 -4.08331125 -4.50239469 -0.93960823 -0.25607256 -0.01347611 0.27518675 0.34304179 -0.02436750 +Ar 7.83628200 5.79833184 2.68657078 -0.93162766 -1.02174927 -0.41430448 -0.34688341 1.08139473 0.44193077 +Ar -2.47004104 -7.18519007 3.33431280 -0.77536347 0.64003909 -0.52618789 0.10765131 0.78496057 -0.84559881 +Ar -7.06518128 -7.82439658 -2.57720862 1.01843498 0.86566073 0.30620264 0.12172168 0.34021950 -0.25957944 +Ar -0.89822761 7.61798777 -5.31790945 -0.31515042 -0.16512765 0.66393060 -0.45616036 0.13672207 1.13648539 +Ar 4.10656542 6.40375103 3.21326489 0.15015546 0.17721949 0.08321175 -0.27666074 0.00455837 -0.15638218 +Ar -0.77670125 -7.66340076 -1.01242320 0.37233518 0.47874495 0.49975038 -0.33618508 -0.65540069 -0.39292285 +Ar -4.89391550 -4.43096317 7.56558880 -0.44193213 1.40290335 -0.28221562 0.72279964 0.17930041 0.39006746 +Ar 5.62331686 -2.37442565 -7.63125243 0.48411383 -0.50867580 -0.38756848 -0.15444511 0.38552766 -0.88671181 +Ar -7.18573612 -2.89805111 -3.50764509 -0.06273523 0.00158813 -0.51362917 0.38568392 0.23309141 -0.16311486 +Ar -0.56439875 -4.41589315 4.96228239 -0.36794327 -0.72984223 0.00663406 -0.51389428 0.61924740 -0.24295674 +Ar 3.38336264 4.91077458 -6.61795204 -0.65983149 0.60648877 0.38962217 0.82353284 -0.54757656 0.41090594 +Ar -8.08017957 -3.17561087 3.88546017 -0.58540786 -1.42707654 0.50835407 -0.01671791 -0.07749188 -0.47101220 +Ar 6.74516418 -7.12492758 6.74488172 0.85183716 1.65166750 0.18031540 0.06947431 -0.66195929 0.22592478 +Ar 1.91453928 -0.70325980 -4.20861892 -0.01872096 0.62708479 0.48281464 -0.22029955 0.40176037 -0.66647855 +Ar -8.44925927 -0.97765544 -6.57016298 -1.36963940 1.08922283 -0.10918574 -0.59417797 -0.65842521 0.80720396 +Ar 6.88039388 -2.13935512 -2.19889368 0.10827235 0.59731982 0.35655337 -0.35519715 -0.12628969 -0.09936740 +Ar -0.49937940 -2.31745306 -5.34401238 0.18064583 0.05162954 -0.16992058 -0.38832282 -0.27843552 0.01006354 +Ar -2.36992614 -1.39946380 5.57217820 0.08620058 -0.23216942 -0.14695267 0.21762164 -0.95667246 0.12786461 +Ar 1.19770822 -3.10828120 8.39531269 0.49735924 -0.26234870 0.65333960 0.23360510 0.66310389 0.32318661 +Ar 4.53300691 -7.59300880 -6.76575773 -0.49142645 0.41011500 -0.29772539 -0.13423350 0.16558049 0.10766891 +Ar 5.39157061 0.01094664 -4.86711124 0.19367705 0.41812718 0.08421103 0.00926973 0.52939814 0.39988228 +Ar 4.53903836 -7.21844542 3.62733680 0.39456965 0.42003870 -0.42045306 -0.10100851 -0.65617637 0.29205576 +Ar -5.09242489 8.25724324 -5.34835793 0.67151497 -0.47728696 -0.07354231 0.35716166 -0.42759390 -0.32731489 +Ar -8.05395804 5.14404349 -1.29677186 0.74653532 0.40264540 -0.39230472 -0.11482488 0.03212445 0.84448731 +Ar 4.45951763 5.73828637 -0.65057362 1.60082731 -0.49132674 0.45844428 -0.30955325 0.04356687 0.55234260 +Ar 3.43651020 1.05192567 -7.49556699 -0.34781580 0.35833958 -1.10496361 0.36305084 -0.47281108 -0.41117485 +Ar -1.76669428 7.75044989 5.68859864 -1.44656528 -0.52350026 -0.28795747 0.07779117 0.17731924 -0.35929835 +Ar -0.04291478 4.72630691 -7.25525776 0.04844774 1.33337461 0.16183761 0.38812897 -0.61303769 -0.91210386 +Ar -1.47020062 1.82151447 -4.96576725 0.12345870 -0.46910446 -0.14525303 -0.78587051 -1.01418644 -0.04753780 +Ar 3.37594995 -7.69645661 -2.74648020 0.49925319 -0.44895410 0.09018752 -1.04728683 0.25193717 1.36031418 +Ar 0.36112724 -5.06394749 0.93400378 0.56457226 -0.27068043 -0.21357915 0.39114255 0.42521667 -0.04646558 +Ar -1.57960171 -5.22336952 -7.67554871 -0.08389653 -0.66332361 0.10590038 -0.52219581 -0.12638951 -0.23896124 +Ar -4.41984524 -2.02625563 -6.37034266 0.82618758 0.31119510 0.58338491 -0.24044650 -0.72881067 -0.20306001 +Ar -7.63801232 7.32533479 -8.13189612 -1.42982817 0.44880131 -0.77486616 0.93718298 0.86028809 -0.03644620 +Ar -3.28988736 -8.20747710 -8.13189749 -0.21573635 0.40711554 0.43164561 -0.37389777 0.25190666 -0.32286440 +Ar -1.82501645 2.14292072 6.92724576 1.16214684 -0.65224143 -0.15274114 -0.20084505 0.06446343 -0.42591757 +Ar 2.80500097 -3.38556478 3.54147681 0.20482811 0.47338849 -0.09349674 0.71158024 -0.32433658 0.04905761 +Ar -6.86927064 3.90157327 -7.73333725 -0.54355071 -0.07435832 -0.16273423 0.57451972 0.25156038 -0.31616203 +Ar -7.74274045 2.29981781 6.46109543 0.25426375 -0.68154214 -0.88655663 0.47203949 0.39782090 -0.20864074 +Ar 7.62528148 -1.18863670 6.75617402 -0.20678052 -0.65215533 0.40171866 1.00042748 -0.74102331 0.58339323 +Ar 0.41547782 0.15759532 -0.33289703 0.10782223 -0.37756421 -0.02433981 -0.89289378 0.38084178 0.16037836 +Ar 3.19027290 -0.89277876 6.22082231 1.20834345 -0.29161905 0.69796638 -0.05414965 0.18246371 -0.35880145 +Ar 0.66427221 1.18760504 3.93316359 0.54311530 0.91446348 -0.14040783 0.91931923 0.04184417 0.44136530 +Ar 7.29708552 -5.94450313 -2.99052252 0.10429712 -0.01105278 0.30198842 -0.25503760 -0.80352613 0.30432570 +Ar 4.11274153 -4.31706792 -0.59243491 -0.51931100 0.30233112 0.81593870 0.53432398 -0.15861416 0.00086632 +Ar -6.49987680 2.53914274 1.58456988 0.51554110 -0.36903003 0.36779256 -0.25738686 -0.89282716 -0.48640364 +Ar -3.28481702 4.72702552 -6.80844323 0.25319787 0.69798843 0.66089913 -0.10714906 0.10283328 -0.56487672 +Ar -4.60421841 0.73263003 -4.64979497 0.06983206 0.12555296 0.35278459 0.08450079 -0.20162173 -0.23762723 +Ar -7.99221196 -3.70643804 8.02217386 -0.05971918 -0.17370883 0.21826407 0.10700931 -0.13799683 0.87090487 +Ar 6.02995136 -3.80135505 6.27716026 -0.42782340 0.19828122 0.62008825 0.41984680 0.10883319 -0.08266088 +Ar -1.01728513 6.98657361 1.32916340 0.47720629 -0.56131897 -0.94666410 0.70369099 -0.17782474 0.45246152 +Ar -6.84045668 8.04975251 0.85468852 -0.07341860 0.14287575 -0.69553661 -0.02528823 0.35498704 -0.20338760 +Ar -3.43570879 1.42568058 2.87946258 -0.59525320 0.29895224 -0.29983619 -0.03550868 -1.65148195 0.45738531 +Ar 0.60461835 -8.75014022 -8.32824707 -0.19500777 -0.50340699 0.88453490 -0.76256842 -0.01914319 -0.22821885 +Ar 7.02253715 2.54399793 0.90650497 0.05547034 0.55584216 -0.46756273 0.71463696 0.34248541 0.16985744 +Ar -4.10839135 -1.49113370 1.11187049 -0.53580570 0.53389428 0.30290874 0.95147079 0.07486484 0.31560617 +Ar 1.44074060 -6.44845342 -6.01928383 0.07125717 -0.80136040 0.27274318 -0.52913427 -0.10506255 -0.91969834 +Ar -6.37817260 -7.70204877 6.91295083 0.08637262 0.26107474 0.90032596 -0.36332605 0.58952447 -0.39722668 +Ar -4.67493012 1.12361969 -1.06434533 0.12454443 0.30677076 1.09113539 0.58111150 -0.65885467 1.39308604 +Ar 6.37311057 -4.69650967 1.53697825 -0.43151190 -1.03558216 -0.60924770 -0.28559485 -0.43823817 0.03897144 +100 +Lattice="17.39529698704239 0.0 0.0 0.0 17.39529698704239 0.0 0.0 0.0 17.39529698704239" Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3 energy=-9.626874119691208e-06 pbc="F F F" +Ar 4.08244660 2.26892709 2.52596864 -0.33484544 0.07840164 -0.11085766 -0.40829409 0.12916435 0.03272647 +Ar 4.29268489 0.75168067 -1.55635462 0.46443532 0.27615836 -0.21665238 0.37238359 0.53101577 -0.52439749 +Ar 0.77988388 4.79722341 4.74886231 -0.04951154 -0.59072189 -0.25507570 0.65505122 -0.70989893 0.42118481 +Ar -7.57953101 -0.98672394 -0.41770397 0.25980828 -0.07016525 0.14650347 -0.38385415 -0.45390431 -0.36232475 +Ar -6.22880715 -0.97285004 5.97931161 -0.66672890 0.39269587 -0.24188058 -0.74240965 -0.18941373 -0.64386961 +Ar 5.94318012 4.51198802 -3.49702803 -0.33105585 -0.26373415 0.60371324 -0.55339325 -0.48305853 -0.06230797 +Ar -2.08641078 2.93767009 -0.67080439 -0.18444593 -0.53205448 -0.79223248 -0.50924631 0.99349479 0.51384937 +Ar -2.90283375 -1.63423763 -2.50824752 0.40960047 -0.29809906 -0.10019023 0.92118672 0.73107956 -0.42887734 +Ar -4.05486363 -6.08537145 -3.61345397 0.05488695 0.19062954 -0.61008372 -0.35442940 0.46621990 0.14722241 +Ar -4.21234527 7.90178930 -1.92356768 -0.73322657 -0.19074219 -0.30039504 0.09540414 -0.95337662 1.00080484 +Ar -7.32693036 -5.71042568 -5.90941633 0.66569492 0.47325486 0.10047075 0.05700525 0.62932488 -0.99054145 +Ar 5.79412074 -1.52166464 3.15695381 0.01189947 -0.11490648 0.06623950 0.05413817 0.04610609 -0.62186634 +Ar 3.62496957 -6.45922552 7.20548836 0.85058204 -0.49585282 0.97314759 -0.83523862 -0.40276793 0.41237323 +Ar -5.48706817 -5.07553343 3.20379346 -0.73501009 -1.17657627 -0.54433616 -0.15899563 -0.67095295 0.22748368 +Ar 3.58358471 3.45044276 7.18963577 -0.30174486 0.53761285 0.68523887 0.51252741 -0.38341439 -0.23617624 +Ar -4.78794745 0.38879797 -8.37728796 0.35047285 -0.81302992 0.03405610 0.32040192 0.90570054 0.50043536 +Ar -0.84643811 -1.63531849 2.09517745 -0.43766655 -0.15398408 -0.72070894 0.54519837 0.32706771 -0.17501626 +Ar -5.22046502 6.88417254 4.65032907 0.16941283 0.00548712 1.07523656 -0.58969420 0.48949010 0.80460992 +Ar 1.04124898 6.09253501 -2.60025926 0.44299932 0.39824236 -0.18944859 0.32464772 -0.24282992 -0.58616254 +Ar -4.39162986 5.16907358 0.36433155 0.26296809 0.51293680 0.31214530 0.77937175 0.06423520 -1.48462902 +Ar -4.25973351 4.22486358 -3.38045716 -1.47916044 -0.56968216 -0.74768260 0.11406357 -0.62008459 0.30939800 +Ar 1.97317781 2.61555251 -4.29872854 -0.20013134 -0.21119261 0.39505384 0.03784685 -0.42731385 -0.82688190 +Ar -7.56981711 -5.23426923 0.21171576 0.76899566 0.27659210 0.97165819 0.55207066 -0.16648332 -0.38497689 +Ar 3.74086511 7.16580932 7.16209548 1.11916695 -0.16152170 0.79465353 0.45174397 0.85925092 0.34442929 +Ar 2.27707122 -8.28281840 0.71594297 -0.04701399 -1.09182515 0.32424143 0.55856178 -0.53541299 1.03718904 +Ar 0.71434858 -7.52891010 4.14593123 -0.45231710 0.00482423 0.28961667 -0.34959306 -0.79924605 0.33836226 +Ar -3.93988747 5.33633125 7.81356810 -0.21320601 1.06823915 0.27384139 -0.08719863 0.41926903 0.47648522 +Ar 6.03708236 1.10766375 5.13390272 1.21535758 -0.61151590 0.42540465 0.40924940 -0.45510353 0.38242972 +Ar -2.88647366 4.50777583 3.92628295 -0.71480063 -0.52829546 0.11010180 0.22676698 -0.47163858 -0.03149718 +Ar 6.07806592 7.57015261 -3.61821456 0.01993052 -0.42123516 0.29001140 0.17254269 0.20091782 -0.62293356 +Ar 8.80660077 -7.89667602 3.13341321 0.33862686 -0.43263771 -0.30794512 -0.05901218 -0.48215242 -0.82311657 +Ar -7.76536315 0.31003362 3.11689644 -0.17404229 0.03650309 -0.93541590 0.15666851 -0.09618658 0.39336614 +Ar -8.10613115 0.62110289 -3.35783650 0.65557191 0.18955333 -0.30710756 -0.29111128 -0.52857824 -0.07643797 +Ar 1.46790534 4.77392001 1.54759689 0.38673829 -0.08096549 -0.52151457 0.54192108 0.91000092 0.07753167 +Ar 6.17010785 -8.53041256 -0.36154563 0.01693975 1.02593534 0.29451085 0.46009992 0.84253068 0.62536261 +Ar -3.04119223 -4.88346035 -0.39433222 -0.03398991 0.39364676 -0.14140608 -0.76039051 0.23407206 0.90960708 +Ar -0.22631434 -4.46995342 -2.84172667 -0.03838005 0.32947927 -0.18119851 -0.13534773 0.16902860 -0.36846361 +Ar -0.45821144 0.11396703 8.68547136 0.70692060 0.64498034 0.21611489 0.50088088 0.82281395 -0.16274518 +Ar 7.23307990 1.37933953 -7.77495642 0.12455546 -0.44461154 -0.06461951 0.88331615 -0.20535850 -0.86297294 +Ar 4.04752410 -4.12680801 -4.51853955 -0.88584936 -0.83100927 -0.18701411 0.02649044 0.78520981 -0.27162121 +Ar 7.82547567 5.77535053 2.67687427 0.22111032 -0.04552740 0.02233138 -1.21246521 0.74497190 -0.25015915 +Ar -2.51122410 -7.13631576 3.28932387 -0.83424533 0.80243013 -0.69895772 -0.05606955 -0.04962655 0.65094418 +Ar -7.02839336 -7.75536820 -2.57364642 0.03290697 1.23989051 -0.23881137 -0.17597692 -0.35812146 0.52602726 +Ar -0.91364641 7.59594519 -5.25760718 0.03955770 -0.60847328 0.73649902 -0.41605243 0.08542126 -0.65685506 +Ar 4.09279403 6.40798638 3.21442456 -0.76094817 -0.18734793 -0.25726466 0.09970174 0.11475378 0.73836765 +Ar -0.75990883 -7.62615373 -0.98318698 0.79798995 0.67678699 0.22207406 0.36855367 -0.42247609 -0.61843856 +Ar -4.92273902 -4.37875504 7.56851062 -0.83641095 0.28087570 0.10098170 0.02782335 -0.37756557 0.21583005 +Ar 5.64086179 -2.38452695 -7.67535302 0.44336313 0.00733006 -1.02583359 0.46541932 -0.78039420 0.39991719 +Ar -7.18433654 -2.88051057 -3.53774665 -0.27849811 0.51092787 -0.52692983 -0.45644634 -0.78401823 0.04046164 +Ar -0.57846501 -4.44483017 4.96456526 -0.02667875 -0.20112282 0.34999294 0.49168469 1.18537474 1.15523116 +Ar 3.35796091 4.94221160 -6.60812551 -0.92274792 0.37353732 -0.27600503 -0.62740424 -0.20832342 -0.02455362 +Ar -8.09621918 -3.27865680 3.91455541 -0.11349160 -1.80729601 0.47492036 0.25722777 1.04321141 -0.09028020 +Ar 6.78048304 -7.04119625 6.78316417 0.57685300 0.99559625 0.30048554 0.31457299 -0.34249028 -1.62131632 +Ar 1.91734342 -0.68283330 -4.19540677 -0.05614278 -0.26329411 1.03191416 -0.21519621 -0.18826833 1.64156268 +Ar -8.52241144 -0.92486972 -6.56548302 -1.14746793 1.01294701 -0.13541586 -0.92219890 0.01593748 0.12525564 +Ar 6.84909077 -2.11263295 -2.17196995 -0.67427615 0.14946869 0.31927550 0.59285593 0.08803257 -0.05195815 +Ar -0.51716117 -2.32158275 -5.35036466 -0.90819632 -0.04229858 0.20538837 0.47919659 -0.36171864 -0.22991947 +Ar -2.37566816 -1.45118857 5.58595039 -0.59954839 -0.89753107 0.44266476 0.05750960 0.40788464 0.17760592 +Ar 1.24613787 -3.10899018 8.41618348 0.84311688 -0.07334145 0.53006173 -0.92628441 -0.23135038 0.63103853 +Ar 4.49547877 -7.56714405 -6.80927363 -0.46538777 0.36782917 -1.00638201 -0.11030675 -1.04284085 0.53966892 +Ar 5.40935291 0.02808071 -4.86899352 0.31337840 -0.10850409 -0.23102962 -0.16755206 -0.05778959 -1.07401105 +Ar 4.55754631 -7.19125510 3.60156503 0.44909744 0.64926638 -0.69976704 1.19410656 0.17490554 0.18609756 +Ar -5.07285656 8.21917698 -5.36626087 0.01880116 -0.44987021 -0.72551625 -0.37216444 0.67457959 -0.82296013 +Ar -8.01752981 5.18035681 -1.31670223 0.50412358 1.07119746 -0.36869479 0.06676092 0.10594012 0.51269426 +Ar 4.50475644 5.71757197 -0.60994447 0.21742026 -0.29844620 0.56081732 -0.72533286 0.46685703 0.19492753 +Ar 3.41768998 1.05557392 -7.54978433 -0.12784379 0.13097106 -0.44355995 0.48087332 -0.31858523 0.16616253 +Ar -1.82675333 7.73489854 5.68262951 -0.54694421 -0.04853671 0.09698515 0.55631876 0.12874692 0.55655298 +Ar -0.05726146 4.77843673 -7.24511654 -0.70093186 0.83207487 0.31075205 -0.01256282 0.06208640 -0.44871587 +Ar -1.45516562 1.78568994 -4.97958577 0.06375325 -0.29352049 0.03314697 -0.91488944 -0.19034243 -0.01981741 +Ar 3.37046559 -7.73935781 -2.71623457 -0.37748600 -1.04143401 0.42751507 -0.55127668 0.25331572 -0.87382832 +Ar 0.37217990 -5.09424345 0.90145812 -0.29107300 -0.97246566 -0.85017620 -0.14672798 -0.11602866 -0.10125218 +Ar -1.55785712 -5.25157607 -7.67940587 0.71207195 -0.35703470 -0.48125304 -0.71435403 -0.50717388 -0.81118858 +Ar -4.39881983 -2.04622419 -6.35623711 -0.17810914 -0.58060270 0.16486222 -0.85007453 -0.98386761 0.54526522 +Ar -7.67331681 7.36207184 -8.17616564 -0.54620808 0.73006931 -0.39863691 -0.33293985 0.37655479 -0.17661828 +Ar -3.27929209 -8.17664911 -8.10377937 0.10222311 0.44651550 0.39323980 0.18562642 -0.74080804 -1.27790043 +Ar -1.79703168 2.10935617 6.92532552 0.06776350 0.00638910 -0.12693072 -0.28614764 0.73445412 -0.03327664 +Ar 2.84025115 -3.37707442 3.53980515 0.45713700 0.43394905 0.30593711 -0.66825128 0.18339173 -0.62793865 +Ar -6.86817115 3.92458435 -7.73619525 0.75901645 0.55251326 -0.10408509 0.80871543 -0.05306862 -0.47875376 +Ar -7.70885278 2.29203914 6.42715456 0.99250459 0.41764857 -0.24213007 0.19414454 0.47792038 0.23600860 +Ar 7.62417463 -1.22941210 6.80620183 0.11746641 -0.76839884 0.86626255 0.37330403 -0.12080306 0.26620165 +Ar 0.40427200 0.15907905 -0.33808233 -0.46476030 0.30221853 0.12345338 -0.51871582 0.44792539 0.53676679 +Ar 3.24125361 -0.92618126 6.25547317 0.30515863 -0.77235837 0.32126929 0.22963715 -0.22402193 0.16069917 +Ar 0.70691919 1.23099595 3.92728253 0.55783065 0.08923420 -0.37875749 -0.11551141 -1.05232925 -0.13806882 +Ar 7.30270977 -5.93580840 -2.97941358 0.00902109 0.19971694 0.02439928 0.26302925 -0.33886780 0.42157998 +Ar 4.10552593 -4.27960181 -0.57824219 0.47209693 1.24450189 -0.12667126 -0.20307381 0.98091136 0.12325497 +Ar -6.47658004 2.52922563 1.59381650 -0.01992594 0.34736815 -0.42574407 -0.18838748 0.41216956 -0.85411004 +Ar -3.27909214 4.74640023 -6.78794255 0.41065906 -0.12469383 0.24281000 0.93211142 0.10455531 0.20455501 +Ar -4.60425677 0.71729701 -4.62971867 0.19719278 0.18097334 0.33507956 0.55444518 1.23453947 -0.23289058 +Ar -8.01873060 -3.70194054 8.05283132 -0.69014065 0.63885929 0.25511239 -0.37267285 0.16192327 0.38256921 +Ar 6.02670506 -3.79633110 6.27946559 -0.16756043 -0.67009527 -0.19393966 -0.81370741 -0.84302065 -0.35484350 +Ar -0.99814577 6.93618976 1.29525133 0.01173097 -0.80169804 -0.10338881 -0.30365259 0.40197291 0.42917377 +Ar -6.82580874 8.05961476 0.80181815 0.10802825 0.34513838 -0.67936770 -0.02534042 -0.00243278 0.08818053 +Ar -3.47553935 1.42197840 2.84891303 -0.06133990 0.25079072 -0.28693908 0.69771322 -0.51014806 0.49037345 +Ar 0.57380855 -8.78770383 -8.29885821 -0.20228680 -0.37494552 0.01480934 0.16211916 -0.26061203 -0.00656855 +Ar 7.01925525 2.59515470 0.88168805 -0.19821623 0.87128768 -0.27021702 -0.17262881 -0.45794382 0.28835201 +Ar -4.11565106 -1.48197681 1.11663653 0.26862028 -0.16600667 -0.20770986 -0.08647289 0.12503924 0.37477527 +Ar 1.44760118 -6.48088972 -6.02560912 0.01622617 -0.42817906 -0.42856516 -0.12011697 0.00106459 0.06225506 +Ar -6.37943440 -7.67590964 6.93340640 0.42705621 0.62177696 -0.10976499 0.33351960 0.47433368 0.39152396 +Ar -4.66108965 1.11964643 -0.98023799 0.34280428 -0.42619512 1.29562221 0.62142303 -0.82062171 -0.45171733 +Ar 6.36597143 -4.74667883 1.52839646 0.05834887 -0.72167643 0.63358705 -0.53876910 -0.20193250 0.46102517 +100 +Lattice="17.39529698704239 0.0 0.0 0.0 17.39529698704239 0.0 0.0 0.0 17.39529698704239" Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3 energy=-9.694189668584331e-06 pbc="F F F" +Ar 4.06188569 2.24909728 2.51117370 -0.00966471 -0.24639747 -0.57967667 0.10951370 0.45246474 -1.23022481 +Ar 4.33293046 0.77711557 -1.57017497 0.84978637 0.71703711 -0.33806370 0.12845974 0.68179904 -0.46781502 +Ar 0.80426596 4.73918526 4.71244405 0.67019346 -1.26773019 -0.99606143 0.41644979 -0.28549772 0.66557239 +Ar -7.57162511 -0.99769482 -0.42810154 -0.10043324 0.11984726 -0.18544615 -0.35077679 0.36130465 0.05929955 +Ar -6.28586205 -0.95506327 5.99140005 -1.05696144 0.48708618 0.38015613 0.44521400 0.58483977 0.44544643 +Ar 5.92019274 4.52051584 -3.44983960 -0.33305711 0.42850449 0.97046349 0.44242092 -0.20880803 -0.13208151 +Ar -2.09139928 2.90999849 -0.71567709 0.08683009 -0.55892914 -0.94253350 0.48135823 -0.53660469 -1.50166983 +Ar -2.86369023 -1.64616687 -2.52872028 0.66718530 -0.13293456 -0.71314696 -0.28550313 0.16302674 0.14496677 +Ar -4.05653794 -6.06909495 -3.63516183 -0.26460470 0.22977952 -0.13572170 -0.47998781 -0.52714297 0.00270395 +Ar -4.23402352 7.86853522 -1.91869989 -0.20843323 -0.36244056 0.16107204 -0.35179340 0.75252963 0.07159307 +Ar -7.28460624 -5.69614538 -5.91908904 0.92562402 0.14806881 -0.15177455 0.12398119 0.30207656 -0.24083928 +Ar 5.81172862 -1.54148338 3.16793502 0.42791177 -0.31633826 0.10518924 0.45136445 0.38142221 -0.61912306 +Ar 3.66272021 -6.49098670 7.23183377 0.83237593 -0.34040363 0.12828911 -0.00729612 -0.20808108 0.09358960 +Ar -5.52871735 -5.12185022 3.16726624 -0.18633544 -0.33707371 -0.61649603 0.12210620 0.35695938 0.43734425 +Ar 3.56490116 3.49134570 7.19838084 0.02957151 0.65776085 -0.59050604 1.04402806 -0.11600448 -0.11506241 +Ar -4.76882646 0.37413427 -8.36696511 0.10135458 0.04540226 0.32253844 0.19124946 0.09480476 0.92247089 +Ar -0.84465080 -1.64481358 2.05578346 0.30764049 -0.83659709 -0.86811030 -0.42914114 -1.05322994 -0.29692668 +Ar -5.23222429 6.91426511 4.69731412 0.14411922 0.98646621 0.73982849 1.22105246 -0.08379424 -0.31144222 +Ar 1.07409284 6.10091382 -2.59965370 0.72166544 0.10815998 0.16840003 0.67885369 -0.29111888 0.03854500 +Ar -4.33930924 5.22439113 0.38457109 1.24772162 1.39334256 0.63218225 -0.60404509 0.86024638 0.03979147 +Ar -4.32888758 4.19069611 -3.40468258 -0.84368596 -0.45118374 -0.15443145 -0.00165351 -0.35823410 -0.75333292 +Ar 1.96412197 2.60342700 -4.26500955 -0.20558828 -0.13143179 0.98575744 -0.01165153 0.70588013 -0.50384262 +Ar -7.53308193 -5.21576014 0.23843826 0.30535310 0.59917091 0.10341663 0.18797954 -0.22050538 0.00087747 +Ar 3.77684627 7.16714751 7.22405043 -0.00003015 0.30168579 1.17115413 0.08120316 0.30896507 0.14738456 +Ar 2.28458210 -8.34152413 0.72970290 0.37235773 -0.86095804 0.16653905 0.44875718 0.23496020 0.12934264 +Ar 0.71167278 -7.53480933 4.17087095 0.52072464 -0.07396592 0.41533696 -0.20395389 -0.61832872 -0.26844755 +Ar -3.98223674 5.42271952 7.83199671 -0.86456783 1.44248465 0.38145350 0.34210169 -1.21628969 -0.41300652 +Ar 6.10430156 1.05574948 5.16166775 0.69820393 -0.83146220 0.36843133 0.11476816 -0.07299686 0.14032521 +Ar -2.91911830 4.45074689 3.91965159 -0.39925660 -1.23773125 -0.17626825 0.09815530 0.51313535 0.08718900 +Ar 6.07855652 7.53840338 -3.60796755 -0.18944485 -0.54662120 -0.03511234 -0.56425944 0.26003485 0.65421875 +Ar 8.81070772 -7.90253279 3.10785247 -0.48005232 0.27604341 -0.24576966 -0.72515374 0.26779578 0.11777467 +Ar -7.76170125 0.30694762 3.08140069 0.07921017 -0.31664689 -0.53930957 0.19779342 0.55148634 -0.05984074 +Ar -8.08260045 0.63365297 -3.36586317 0.09965832 0.24414724 0.40483632 -0.33581768 -0.49578966 0.61338024 +Ar 1.50164222 4.77123905 1.50702891 0.57954524 -0.27076113 -0.53474565 -0.12309410 -0.32654342 0.33639948 +Ar 6.20267509 -8.48105847 -0.34683152 1.06329392 0.34723273 -0.05057449 0.11265051 0.40535889 0.41506666 +Ar -3.03462033 -4.87090591 -0.40124841 0.02990259 0.13257561 -0.34058337 -0.31240071 0.14141897 -0.95426828 +Ar -0.23194462 -4.45972940 -2.84711052 0.04060016 0.05112113 -0.04921818 0.03456572 0.09376124 -0.13678171 +Ar -0.41237518 0.17023568 8.67688761 1.03608686 0.35816881 -0.21047620 1.11016371 -0.26908758 0.12939159 +Ar 7.22081380 1.35219743 -7.77771071 -0.95814014 -0.42675877 0.14535868 -0.43108518 -0.32434327 -0.10218237 +Ar 4.00607463 -4.16972069 -4.55174246 -0.32956868 -0.76351758 -0.52832257 0.41841478 0.10248244 0.59886090 +Ar 7.81469926 5.77635399 2.66517867 -0.36483223 -0.39443521 -0.36676392 -0.16678324 0.22884915 -0.22132541 +Ar -2.54625291 -7.08388983 3.22663650 -0.24622338 0.94971790 -1.08302401 -0.53967722 0.08373452 0.95332424 +Ar -7.05568728 -7.70455244 -2.53975391 -0.24552105 0.48614207 0.82964693 -0.61817955 0.04440456 0.21998341 +Ar -0.93249268 7.57922329 -5.20754941 -0.15292895 -0.17584445 0.72171064 0.63352579 -0.21043281 -0.27524597 +Ar 4.04900616 6.39292069 3.20261183 -0.81338903 -0.65515649 -0.30833382 -0.50831826 0.12285833 0.57615841 +Ar -0.69841769 -7.58747068 -0.97796274 1.10286639 0.61640224 0.23011871 0.36609175 0.25250577 -0.47388123 +Ar -4.96347795 -4.35467760 7.57981199 -0.67719608 0.31260107 -0.13260768 0.28204895 -0.28621225 0.12131309 +Ar 5.69268037 -2.36486825 -7.72836219 1.16768534 0.72644904 -0.55298830 -0.69583250 -0.04948054 0.81942377 +Ar -7.19891967 -2.87151125 -3.55467718 0.02949583 -0.08087223 -0.17731136 0.32594112 -0.12522384 0.18761805 +Ar -0.56628840 -4.43552195 5.00694335 0.35349657 -0.07037275 0.73475124 0.31175069 0.54443869 0.56511416 +Ar 3.30327031 4.94239745 -6.60001657 -0.65790960 -0.01443531 0.08805161 0.44806055 -0.68073293 -0.57482065 +Ar -8.08402115 -3.33272133 3.93430533 0.37879665 0.06161475 -0.06182416 -0.03517873 0.75636923 -0.39063819 +Ar 6.80318033 -6.99798841 6.75957188 0.37554215 0.47653463 -0.74171322 -0.37334576 0.00314591 0.07040306 +Ar 1.90207288 -0.69134395 -4.11035922 -0.32193721 -0.33552094 1.53593845 0.41699545 -0.27273649 0.00954669 +Ar -8.59610389 -0.87308879 -6.57229103 -0.73693819 0.79686417 0.14452730 -0.31074329 -0.03521253 -0.43385485 +Ar 6.81425508 -2.11753116 -2.14356308 -0.59518921 -0.48308423 0.51709650 0.21829355 0.03073207 -0.39590410 +Ar -0.55492370 -2.32410890 -5.34772756 -0.30937018 -0.15127814 -0.10855201 0.85981797 -0.14372149 0.35303386 +Ar -2.42387888 -1.48351451 5.59987808 -0.97400895 -0.39717793 0.67277514 0.56138472 -0.97526534 1.28241160 +Ar 1.26451633 -3.11748775 8.48760005 0.66989747 -0.09491444 1.71834561 -0.02483096 -0.10704968 0.21837816 +Ar 4.46514876 -7.54500083 -6.85885359 -0.67567936 0.56126388 -0.50594427 0.21550466 -0.05550401 0.85029846 +Ar 5.41527910 0.00662763 -4.91488451 -0.15300589 -0.38861630 -0.54011989 -0.98006673 0.46739328 1.12368269 +Ar 4.59719126 -7.17080062 3.57536470 0.29775364 -0.31640676 -0.07064565 -0.73426912 -0.58168549 0.76557164 +Ar -5.08771483 8.23384876 -5.40939175 -0.34604417 0.88039724 -0.37403130 0.28864247 0.70833193 -0.36968260 +Ar -8.00352671 5.21194466 -1.32836384 -0.28447628 0.57967188 -0.49277636 -0.36761577 0.45606046 0.33582885 +Ar 4.48293126 5.68996493 -0.60664219 -0.46798361 -0.44014624 0.13309295 -0.13753528 -0.27789473 0.74626175 +Ar 3.42377909 1.03848947 -7.58961804 0.17308822 -0.59521530 -0.79203730 0.38444836 0.21571275 -0.82480273 +Ar -1.86020184 7.70685116 5.69591664 -0.60499995 -0.64869095 0.42480909 0.11457977 -0.57138806 -0.89067069 +Ar -0.10123375 4.82749496 -7.21952265 -0.39195764 0.29998903 0.31729413 0.49097021 -0.11257982 -1.04462065 +Ar -1.43436081 1.78305016 -4.98616026 0.78612726 0.28898108 -0.30220362 0.43855905 -0.24617458 -0.54142637 +Ar 3.34612210 -7.78724095 -2.70422258 -0.23751136 -0.19467106 0.27146520 -0.07714240 0.49361263 -0.07487218 +Ar 0.34751676 -5.14139975 0.85206441 -0.78796072 -0.50718302 -0.65353409 -0.77970508 0.40687944 0.24758544 +Ar -1.51867171 -5.28069589 -7.68078917 0.24906725 -0.35336845 0.25797512 -0.47059264 -0.22064453 -0.17882511 +Ar -4.40614889 -2.08757167 -6.34488760 -0.51387222 -0.43395726 -0.05458328 -0.63775666 -0.05983446 0.12632598 +Ar -7.68860920 7.39501013 -8.20735914 -0.19580027 0.18586560 -0.48796646 0.65377884 0.55741079 0.17921678 +Ar -3.26332644 -8.17011089 -8.09759861 0.05610072 0.02103835 0.14514417 -0.94059562 0.28194119 0.30457682 +Ar -1.80987925 2.13128248 6.91746168 0.06205346 0.58150489 -0.22504491 0.73494834 -0.19353749 0.29861102 +Ar 2.84696470 -3.35377609 3.55271022 -0.08103253 -0.08988340 0.02600249 0.61270507 -1.00992495 -0.53051577 +Ar -6.81154037 3.96521289 -7.73346737 0.51244897 0.22947407 0.10217631 0.52099098 -0.76219416 -0.22356738 +Ar -7.66765369 2.32649316 6.42763435 0.68488757 0.58055260 0.13452620 -0.44427022 -0.20251162 0.08495914 +Ar 7.64274587 -1.27816525 6.84214878 -0.30580745 -0.71451851 0.51452133 -0.88747993 0.28616346 0.36528047 +Ar 0.38110911 0.17131759 -0.31997712 -0.40784179 0.34972257 0.36022883 0.09656782 0.16086054 0.01155591 +Ar 3.24818973 -0.97484822 6.26213586 -0.34918532 -0.36575390 -0.16992166 0.64877382 0.89455196 -0.52600037 +Ar 0.70656331 1.21483827 3.92395557 0.02107549 -0.26090645 -0.22345303 0.12236670 -0.46629211 -0.60188869 +Ar 7.29562342 -5.91019363 -2.98657983 -0.30468873 0.16704485 0.02601195 -0.68238526 -0.55648230 -0.61444844 +Ar 4.10679370 -4.19210734 -0.57483520 -0.15676590 1.13438680 0.09090727 -0.41647824 0.39344187 -0.32080745 +Ar -6.48967789 2.53750097 1.56112712 -0.30886048 0.31022326 -0.66850251 -0.39180761 0.69638125 0.07757996 +Ar -3.23263469 4.73693998 -6.76106232 0.93315701 -0.42980045 0.30314617 -0.56965553 0.28775861 -0.74273410 +Ar -4.60643171 0.74327067 -4.63159415 -0.32459898 0.54801834 -0.09205425 0.29861737 -0.77392060 -0.87309763 +Ar -8.01846586 -3.66444511 8.07265969 0.53668385 0.52724038 -0.01734849 0.18187704 -0.26540497 -0.17556272 +Ar 6.02815583 -3.83918370 6.27050381 0.12063487 -0.55063152 0.05683459 -0.82976079 0.65285074 0.36794742 +Ar -0.99193488 6.90042518 1.32766780 0.06515839 -0.31783491 1.03379426 -1.21800702 0.32561692 0.72695082 +Ar -6.82231053 8.08103051 0.75780321 0.07794216 0.38468428 -0.55489652 -0.01095157 0.19360832 0.09933445 +Ar -3.45721454 1.42020877 2.82307732 0.15336135 -0.11193847 -0.56349917 -0.74419522 0.17171780 0.28591599 +Ar 0.54572791 -8.80489058 -8.29288132 -0.63407284 -0.01888797 0.00048197 0.09259788 0.13988666 0.52566647 +Ar 7.02849242 2.63216199 0.86818241 0.01158542 0.61750715 -0.14518432 -0.64307855 -0.15010225 -0.22235477 +Ar -4.11502324 -1.50315782 1.09229969 -0.54685851 -0.55605951 -0.69060393 -0.11587071 -1.10708651 0.14878340 +Ar 1.44353780 -6.48483329 -6.05681023 -0.20322499 0.33977460 -0.36865306 0.15129344 -0.40525472 0.95965884 +Ar -6.36919113 -7.65652704 6.93620497 0.23084341 -0.08471460 0.19158864 0.68685660 0.37102684 -0.29374330 +Ar -4.61946821 1.08462952 -0.91238972 0.31291570 -0.50846937 0.72328792 -0.24557014 0.04551463 -0.31292905 +Ar 6.34166708 -4.78088706 1.56550210 -0.39208394 -1.03712257 0.45181736 0.65469884 -0.73362745 -0.06472743 +100 +Lattice="17.39529698704239 0.0 0.0 0.0 17.39529698704239 0.0 0.0 0.0 17.39529698704239" Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3 energy=-9.768649443928952e-06 pbc="F F F" +Ar 4.07156073 2.25060258 2.47193711 -0.03866952 -0.00217344 0.06208721 -0.85978894 0.46525188 0.12855102 +Ar 4.35209340 0.85287815 -1.60113648 -0.31412250 1.81049121 -0.41947441 -0.63868540 0.23436949 0.01613990 +Ar 0.84083257 4.68235789 4.65609258 0.69762198 -0.38612280 -0.66157799 0.45142970 -0.35045471 -0.52658758 +Ar -7.57879615 -0.98582447 -0.43706498 -0.25069448 0.31747529 -0.26594004 -0.80153828 0.33328772 -0.01365877 +Ar -6.33998624 -0.93807606 6.01755187 -0.35182970 0.32575643 0.55045447 0.91580962 0.64319747 0.73739242 +Ar 5.89867220 4.55545518 -3.40448765 -0.47592601 0.70791450 0.31528883 -0.08002402 -0.20914953 0.03833850 +Ar -2.09763309 2.88212318 -0.76592262 -0.38107009 -0.28944871 -0.21575132 0.13859116 0.35901457 0.12261052 +Ar -2.81632622 -1.65217432 -2.58149825 1.06808828 0.10669256 -1.27683263 -0.01615722 0.04574803 -0.19983551 +Ar -4.06501612 -6.04722459 -3.63735089 -0.04825551 0.45154250 0.10562100 0.10185344 -0.30676686 -1.09775103 +Ar -4.24689525 7.84150093 -1.88057296 -0.32217085 -0.78094194 0.86821270 0.61283202 -0.07299054 0.33032451 +Ar -7.24168013 -5.69741204 -5.91595458 0.11684737 -0.19234749 -0.31049359 -0.79467856 -0.12362444 -0.10384406 +Ar 5.85278486 -1.54802786 3.17731524 0.61640984 -0.50388612 0.05050570 -0.28815406 -0.82731310 -0.11700807 +Ar 3.69002834 -6.50056809 7.23486578 0.50055948 -0.03909369 0.04219975 0.23682869 -0.32442971 -0.11977098 +Ar -5.50948524 -5.13445518 3.15531789 0.69191322 -0.51710521 -0.02622776 0.17743421 -0.33528199 0.60347108 +Ar 3.56991424 3.49981627 7.15841846 -0.22636521 -0.39719949 -0.92719531 -0.48388715 -0.50540018 0.23593578 +Ar -4.72952319 0.37423508 -8.35217094 0.67833376 -0.27490035 -0.24961030 -0.29629674 -0.12846694 -0.10098616 +Ar -0.85877545 -1.69343303 2.00254433 -0.35728472 -0.51127668 -0.63746141 0.10457771 -0.07001306 0.44551085 +Ar -5.22192013 6.95826011 4.73203299 0.20933961 0.42894185 0.48234161 0.06799500 0.12365440 0.08332000 +Ar 1.12825908 6.12008203 -2.60283260 0.71650357 0.18869385 0.03787746 -0.39848825 -0.08738609 0.27448771 +Ar -4.28879708 5.29779534 0.40101597 0.32292284 0.67989347 -0.17302250 -0.63248933 -1.01681641 -0.18038828 +Ar -4.35648006 4.14669841 -3.42565629 -0.01231299 -0.85178689 -0.09252249 -0.44649899 -0.61501595 0.10693178 +Ar 1.92730339 2.57662659 -4.22843849 -0.76973252 -1.03062144 0.32305506 0.25106595 -0.48674984 -0.39236708 +Ar -7.50660949 -5.18962364 0.22272605 0.72765004 -0.13382014 -0.18846599 0.21603168 -0.65550998 -0.38643945 +Ar 3.79108927 7.19707797 7.26217325 0.27910311 0.30473161 0.32815533 0.81197838 -0.01385571 -0.03340673 +Ar 2.28628581 -8.37908898 0.70600009 0.03211582 -0.54341452 -0.72333603 0.29997305 -0.10331791 0.11518291 +Ar 0.76475835 -7.53902249 4.20623459 0.81068359 -0.07900497 0.52002249 -0.88605455 -0.16274249 0.08059968 +Ar -4.00337789 5.49890417 7.86167633 0.11999448 1.20261630 0.56791345 -0.14881186 -0.67145773 -0.33011725 +Ar 6.13690189 1.02442960 5.17165878 0.98755441 0.21330817 -0.18445491 0.14073192 0.81481936 -0.02341735 +Ar -2.94160832 4.38649219 3.89717235 -0.40745275 -0.63138173 -0.18993010 0.47831892 0.61833502 -0.43005983 +Ar 6.05927252 7.52611179 -3.58855605 -0.68535805 0.08497876 0.46987078 -0.65494253 0.76969743 -0.37705155 +Ar 8.74766050 -7.89471035 3.11919813 -1.15043399 -0.05038679 0.25048142 -0.11374421 -0.47425222 -0.09722998 +Ar -7.78034874 0.29515436 3.05921292 -0.50370029 -0.21884671 -0.28759608 0.50383210 0.42710700 -0.32381660 +Ar -8.06384280 0.65269318 -3.34497028 0.14122401 0.28756823 0.60970105 -1.47656852 0.32873148 1.04488812 +Ar 1.54004152 4.75897839 1.49120449 0.40866716 0.00240510 0.05183917 0.11954204 0.32696964 0.25973119 +Ar 6.26638242 -8.44815620 -0.35279668 1.29617184 0.29280980 -0.19595340 -0.47540412 -0.39807655 -0.54447592 +Ar -3.03137701 -4.85510926 -0.42251712 -0.43139955 0.34940588 -0.03988984 -0.83289825 -0.31587755 0.56555110 +Ar -0.24599400 -4.43982662 -2.86160396 -0.27062949 0.42968445 -0.75137073 0.32939748 -0.24134066 0.36074185 +Ar -0.34652425 0.21197246 8.67303887 1.18573476 1.01420488 0.53771994 0.77210099 -0.01611601 -0.22375028 +Ar 7.15968486 1.28906275 -7.77407231 -0.87160427 -1.36891798 -0.00352856 0.61716593 0.34363142 0.37845863 +Ar 4.00550384 -4.18530018 -4.56564907 0.08461461 0.65709098 0.14831489 -0.45176969 0.92947363 0.15855345 +Ar 7.78810369 5.76682476 2.61743901 -0.18327922 0.61517303 -0.72540412 -0.65215062 1.03933326 -0.07539229 +Ar -2.57215923 -7.04094795 3.17944420 -0.32150683 0.81762455 -0.48868696 -0.56374684 -0.14630387 0.26257754 +Ar -7.07976338 -7.67779923 -2.50128993 -0.28205730 0.18177364 0.49592020 0.86687983 -0.03059568 -0.21985311 +Ar -0.93366021 7.56572680 -5.18330448 -0.39807157 -0.26052494 0.56214885 -0.13733845 0.40874680 -0.24390953 +Ar 4.00608871 6.35975538 3.19821333 -0.57570313 -0.39204107 -0.05496387 -0.80386280 0.27760089 -0.10599289 +Ar -0.61657510 -7.57072023 -0.97061520 1.35208758 -0.14495581 0.02468191 0.11382640 0.17088426 0.20464563 +Ar -4.99030592 -4.37765213 7.58783386 -0.37628168 -0.80144584 0.24155553 -0.43737438 -0.55152377 -0.10177502 +Ar 5.76668715 -2.32475590 -7.74489208 1.05648502 0.75495551 0.02553126 -0.05597303 0.05988052 0.12938382 +Ar -7.20584893 -2.87988310 -3.53872336 -0.34101572 -0.11319753 0.11498102 -0.20996798 0.23091249 -0.14510146 +Ar -0.57161322 -4.44810266 5.04181113 -0.17615172 -0.15875999 0.25598266 0.68080794 0.75755421 -0.19698957 +Ar 3.29331444 4.91904717 -6.61013142 0.29937304 -0.75896938 -0.06552654 0.58642088 0.00659564 -0.02636649 +Ar -8.06291830 -3.33399967 3.92946467 0.45165407 -0.45424496 0.25888892 0.13755070 -0.66677362 -0.19509760 +Ar 6.83055118 -7.00927464 6.72746878 0.37453590 -0.39416784 -0.24505848 -1.00304822 -0.47024372 0.07814282 +Ar 1.88203139 -0.68654832 -4.02011798 -0.50701003 0.17682215 0.78901582 -0.27096924 -0.33027534 -0.75326580 +Ar -8.65447247 -0.80695936 -6.56965634 -1.01904923 1.10341934 -0.21112252 0.48301808 -0.03622010 -0.17238795 +Ar 6.76649388 -2.15647070 -2.16128085 -1.24225180 -0.50630677 -0.55622779 0.31359729 0.36149585 0.94335923 +Ar -0.54424406 -2.35107338 -5.33957691 0.47016573 -0.64428189 -0.02109337 0.68412066 -0.56196367 0.15551687 +Ar -2.43726638 -1.50926519 5.65031595 0.38743852 -0.09611309 0.59483986 0.08985609 0.02928994 0.46526079 +Ar 1.29936881 -3.10422992 8.57525680 0.61800271 0.32543037 1.04882571 0.66445977 -0.99713067 -0.39307110 +Ar 4.43307825 -7.50685551 -6.87635089 0.00553421 0.82400287 -0.57432522 0.53414733 0.43704939 -0.30712148 +Ar 5.38985800 -0.01892821 -4.90681122 -0.07411958 -0.30070714 0.31231687 0.53086138 0.52173589 0.09994218 +Ar 4.59749740 -7.19998558 3.58082717 0.14948837 -0.29289269 -0.19066449 0.47592690 1.68745910 -1.49012367 +Ar -5.11302450 8.30322937 -5.42339458 -0.50260577 0.79270982 0.03901380 -0.46884263 -1.19302018 0.98955275 +Ar -8.01480401 5.23924313 -1.34159171 -0.12652706 0.18131659 -0.00286653 0.76344765 -0.70219845 -0.35903287 +Ar 4.45208004 5.67517341 -0.58745238 -0.68114126 0.13208334 0.29848102 -0.11408339 0.39285178 0.43989691 +Ar 3.43113722 1.02000949 -7.63497866 0.42602315 -0.07535798 -0.45820065 1.13007698 0.57316192 0.43364341 +Ar -1.89049943 7.66815059 5.68097972 -0.35731034 -0.31063917 -0.64540266 0.23763136 0.38017800 -0.60157796 +Ar -0.12367047 4.83998149 -7.22219372 -0.78079431 0.25406910 0.22650132 -0.59615632 0.17684368 0.87444727 +Ar -1.38185966 1.77678925 -4.98812498 0.72215715 -0.48520916 0.38640619 0.16815194 -0.01770326 -0.45107465 +Ar 3.31999713 -7.77052016 -2.68553720 -0.39357494 0.58518012 0.67522886 0.68949019 0.77918670 0.79747267 +Ar 0.28353323 -5.17533881 0.82502177 -1.18053657 -0.13164116 -0.40039002 0.36571447 1.54786758 0.01460223 +Ar -1.52013711 -5.31457860 -7.65489566 -0.12608074 -0.27905181 0.42226143 0.60887953 0.42078058 0.03551413 +Ar -4.45376423 -2.12276098 -6.35115346 -0.87431949 -0.22433490 -0.31479600 -0.83074468 0.35375609 0.03474535 +Ar -7.70358630 7.42741498 -8.23667619 -0.49480699 0.52364586 -0.57423721 0.96395053 -1.01108702 -0.60438039 +Ar -3.26592314 -8.17956343 -8.07365983 0.03328025 -0.29278888 0.61140361 -0.05357884 -0.56172261 -0.52594494 +Ar -1.80899963 2.16657383 6.91457176 0.32192659 0.54487382 0.27759956 0.18574613 0.55277024 0.12102880 +Ar 2.85187914 -3.38402277 3.52284062 0.22437088 -0.44400481 -1.02878542 0.11031198 -0.43968019 0.05721223 +Ar -6.78771557 3.98350009 -7.73145883 0.25382773 0.35418052 -0.11123770 0.48729299 -0.55873179 -0.01128750 +Ar -7.63546059 2.36688058 6.41241892 0.39986363 0.81607326 -0.61066615 0.51055664 -0.66825818 -0.23302795 +Ar 7.61200676 -1.28117952 6.88728053 -0.29263796 0.09707664 0.86630092 0.31362448 1.07593625 -0.38957938 +Ar 0.37004777 0.18768186 -0.30251941 0.22965657 0.24816136 0.02021996 0.42216674 0.18098545 0.24040710 +Ar 3.24026631 -0.97269526 6.24626466 -0.09581728 -0.05850519 -0.30502155 -0.61383103 0.25513353 0.31562606 +Ar 0.72030373 1.18625192 3.88483375 0.27357135 -0.73937395 -0.88168834 0.60264909 0.71792771 -0.19141376 +Ar 7.27724513 -5.91678178 -3.01400438 -0.56568497 -0.34265431 -0.21340125 -0.61330376 -0.41317465 0.00892373 +Ar 4.10693574 -4.14826473 -0.54600432 -0.29070264 0.33204400 0.69471684 -0.39966368 -0.17478089 -0.49516863 +Ar -6.54207781 2.57675148 1.55344307 -0.74528257 1.22318715 0.34221819 0.38116886 0.28383049 0.28690826 +Ar -3.17138894 4.69720836 -6.77175397 0.74382383 -0.63419735 -0.11796168 -0.62541199 -0.15085903 0.29082553 +Ar -4.63368734 0.75222030 -4.66683685 -0.66769694 -0.06628345 -0.68675559 0.88391271 0.02400141 -0.37070959 +Ar -7.99490589 -3.64301231 8.07654699 0.65400959 0.12828240 0.19778426 0.42481974 0.22429640 0.25099938 +Ar 6.01370585 -3.85753235 6.29519506 -0.57245742 -0.30746523 0.05793618 -0.10624293 -0.50582232 -0.28833647 +Ar -0.99141432 6.90213679 1.39584091 0.02229912 0.06651350 1.03917323 -0.09007066 -0.47667893 0.06374620 +Ar -6.81253020 8.10863842 0.72679797 0.03539243 0.37436065 -0.54924099 -0.58722404 0.45418571 0.09734153 +Ar -3.45378194 1.42165375 2.79188107 -0.07420686 -0.15899509 -0.51929364 -0.95766038 -0.38187920 0.74825262 +Ar 0.52251820 -8.80598657 -8.29555224 -0.46710901 -0.19471592 0.02635120 -0.10883648 -0.15093259 0.29968607 +Ar 7.01320798 2.65933324 0.87890369 0.02245117 -0.13529239 0.45627190 -0.18696848 -0.67905646 -0.19558778 +Ar -4.14214318 -1.56810564 1.07093708 -0.30769570 -1.47347237 -0.36556000 0.13541845 -0.62965395 -0.36205110 +Ar 1.45190430 -6.48245696 -6.05256503 0.14970119 0.19327939 -0.12984396 -0.57136898 0.56245583 0.01411640 +Ar -6.33304029 -7.65006747 6.94698665 0.37356632 0.28582554 -0.03502779 -0.82855543 -0.67229895 -0.56907777 +Ar -4.58984641 1.04845664 -0.87254615 0.77003595 -0.56875798 0.80546478 0.54797166 0.66368561 0.42627588 +Ar 6.34342282 -4.83689232 1.59690020 0.44972327 -0.74424326 0.41440168 -0.77808942 -0.68068651 0.42988676 +100 +Lattice="17.39529698704239 0.0 0.0 0.0 17.39529698704239 0.0 0.0 0.0 17.39529698704239" Properties=species:S:1:pos:R:3:momenta:R:3:forces:R:3 energy=-9.866586573017641e-06 pbc="F F F" +Ar 4.05770264 2.25223140 2.47091148 0.07741800 0.58683885 -0.13862782 0.46610144 0.66947250 -0.49123398 +Ar 4.29462829 0.92523821 -1.61353056 -1.58626557 0.63041576 -0.53454204 -0.15967495 -0.51654063 -0.67342865 +Ar 0.87066267 4.64464646 4.62683677 0.17867048 -0.30178791 -0.19706168 0.61754988 0.18181422 0.55427679 +Ar -7.59401236 -0.96550763 -0.44345140 0.02315695 -0.00571916 0.08645117 -0.06978857 -0.50469545 -0.76769934 +Ar -6.37169977 -0.90726537 6.07404173 -0.51303481 0.66542866 0.85356047 0.76307010 -0.14969811 -0.12237079 +Ar 5.85375466 4.58477945 -3.41210690 -0.65093947 0.14056207 -0.29031903 0.69547456 -1.03647511 0.71780867 +Ar -2.12236700 2.88038407 -0.79709265 -0.21817703 0.34239955 -0.35271728 -0.27980264 1.03531467 1.00380944 +Ar -2.74817025 -1.66033490 -2.63227574 0.89296690 -0.70089393 -0.27632329 -0.43819464 0.02312578 0.38458044 +Ar -4.07032482 -6.00662033 -3.63587053 0.03975294 0.61103600 0.53632132 -0.11530320 0.57508153 0.14423538 +Ar -4.27845183 7.79658509 -1.80247841 -0.43446601 -0.43852935 1.39706451 0.00527921 0.55798959 0.06772134 +Ar -7.24649024 -5.69910205 -5.92427953 0.01357588 -0.12977736 0.22320820 0.11270964 0.51718143 0.01957834 +Ar 5.86267096 -1.57550635 3.20306380 -0.10734419 -0.57801485 0.78650762 -0.46714142 -0.29124094 -0.74979218 +Ar 3.71271902 -6.52481217 7.22045487 0.12968067 -0.40590485 -0.09066108 0.01903579 -0.01811213 0.27321461 +Ar -5.46481838 -5.17302081 3.16950046 0.92071223 -0.69265364 0.22498680 0.53107102 0.29952721 0.31074584 +Ar 3.53720118 3.47053099 7.12887396 -0.68159672 -0.20007304 -0.32511796 0.00983235 1.15622487 -0.43670332 +Ar -4.70813826 0.34848004 -8.36268209 0.33307246 -0.60759219 -0.54197417 0.20509795 -0.19516722 -0.86966635 +Ar -0.90949491 -1.70921253 1.99471541 -1.03393752 -0.36721711 0.03317338 0.36780312 -0.16141428 -0.18084171 +Ar -5.20756541 6.99119006 4.74961096 0.05121074 0.59397286 0.11041460 -0.05355783 -0.85247267 0.71103749 +Ar 1.15848149 6.14782515 -2.59431932 0.45474392 0.26367993 0.33118254 -0.38823966 -0.81055957 -0.54148258 +Ar -4.26105263 5.34207948 0.38552030 0.62492278 0.62791800 0.03260183 -0.03941872 0.38707273 0.28980944 +Ar -4.40627800 4.10060228 -3.42851020 -1.18099459 -0.50791104 0.29366156 -0.21695978 -0.01669534 -0.19734567 +Ar 1.86160797 2.54554527 -4.24287150 -0.91872892 -0.10107576 -0.45010136 0.07316640 -0.68552646 0.06791333 +Ar -7.47257937 -5.22260971 0.17139599 -0.00099503 -0.67365974 -0.83985237 -0.98394810 -1.60081390 0.50153015 +Ar 3.81410851 7.22576978 7.27270628 0.45580715 0.52087634 -0.06884826 0.69748059 -0.21238001 0.06750096 +Ar 2.29311899 -8.38609830 0.66509399 0.22249713 0.30895975 -0.29890491 0.52360525 0.51270080 -0.39708364 +Ar 0.77132037 -7.55764220 4.22380165 -0.59756623 -0.49891900 0.06542808 -0.50768754 0.06189587 0.68790471 +Ar -3.99856341 5.53303054 7.89109327 -0.09997753 0.59351095 0.22821461 -0.48422411 -0.30015316 0.01549069 +Ar 6.20080191 1.01116149 5.15610231 0.48727350 -0.78456412 -0.22473031 -1.57040140 -0.27718605 0.00016128 +Ar -2.93851734 4.34701060 3.89125902 0.41291316 -0.49390791 -0.01840226 -0.36103421 0.06336038 -0.17650109 +Ar 6.02605726 7.51270250 -3.58710950 -0.52749946 -0.32835264 -0.11861173 0.29481978 0.20929280 0.06702449 +Ar 8.69102119 -7.89749221 3.13774934 -0.36886135 0.06074451 0.35198966 0.53856545 -0.53996267 0.98341896 +Ar -7.82586491 0.30545240 3.01764601 -0.60098735 0.18572835 -0.78223093 0.89016951 -0.35765102 0.90848220 +Ar -8.09836521 0.70337918 -3.27717501 -0.70928263 1.21109087 1.38858105 0.63178454 -0.54466769 0.52864495 +Ar 1.55188884 4.75400495 1.49370371 -0.29896246 0.17398005 -0.49510422 -0.19938598 0.39022166 -0.62759494 +Ar 6.32134722 -8.44854442 -0.37600823 0.85234629 -0.41300351 -0.14109799 0.48743577 0.26667457 -0.52616773 +Ar -3.04412642 -4.83645208 -0.41728485 -0.15687961 0.58339740 0.09486402 -0.15697737 0.78197970 0.05028640 +Ar -0.28533032 -4.41700284 -2.89864807 -1.04436661 0.67540335 -0.54504751 -0.23292131 1.24692757 -0.07602937 +Ar -0.27871067 0.28707932 8.66230383 1.09299609 1.21557017 -0.78459032 -0.03943257 0.04005652 0.97701264 +Ar 7.12810893 1.25060683 -7.76763412 -0.87004211 -0.24706246 -0.04799315 -0.52382165 0.48924806 -0.90048633 +Ar 3.99671540 -4.14659102 -4.55503018 -0.04717558 0.18562596 0.17890379 0.45262781 0.34949768 0.99668394 +Ar 7.77149735 5.80250121 2.59461844 -0.00271846 0.35137509 -0.33300672 0.01587862 0.42230526 -0.69309747 +Ar -2.59975278 -7.01483619 3.18164918 -0.48840449 0.41732119 -0.47119778 -0.12279062 -0.11539711 -1.08835645 +Ar -7.06336561 -7.66392962 -2.48409584 0.28683145 -0.17495003 0.51436955 -0.63360229 0.11279676 0.64861747 +Ar -0.95220516 7.56095963 -5.13252193 -0.04745200 0.19926906 0.92215040 0.19948530 -0.00703116 -0.88835659 +Ar 3.96242010 6.34157349 3.19420284 -0.68495128 -0.01648422 -0.15223045 0.63916713 0.09802244 -0.05227597 +Ar -0.54457586 -7.58478958 -0.98223281 1.03766556 -0.11754757 -0.44612398 0.82477419 -0.26199313 -0.00003505 +Ar -4.99981561 -4.40946375 7.60236241 -0.12840813 -0.35730119 0.16699741 0.76082601 -0.73518763 0.19099857 +Ar 5.81569845 -2.24429964 -7.74362146 0.43897793 1.51989405 0.10788078 -0.37438824 -0.31039698 0.20604971 +Ar -7.25116809 -2.88018219 -3.52660627 -0.62584680 0.39053888 0.23375160 -0.33423363 0.69661695 -0.08769734 +Ar -0.58882545 -4.46195575 5.04011616 -0.22106211 -0.46900521 -0.23391014 0.24627117 -0.48078569 0.11205360 +Ar 3.30789168 4.89714072 -6.64573191 -0.37740879 0.01240733 -0.83411654 -0.55170254 -0.68434505 -0.25716596 +Ar -8.02112294 -3.36649034 3.94508872 0.74647702 -0.37773662 -0.15756269 -0.08029260 -0.16892398 0.01716012 +Ar 6.85401040 -7.02373985 6.70388947 0.31156809 -0.09601593 -0.53417289 -0.57542988 0.29516984 0.34766222 +Ar 1.85322736 -0.69552273 -3.99329239 -0.21347505 -0.30748870 0.53084504 0.36535559 0.48187089 0.16860744 +Ar -8.70930859 -0.73903761 -6.59181186 -0.82954501 0.94341794 -0.52702537 0.05145149 -0.07366660 0.35456436 +Ar 6.69959300 -2.19480047 -2.19083757 -0.98949932 -0.55119877 -0.28743287 -0.55500848 0.42152281 1.02547595 +Ar -0.49431992 -2.37756906 -5.34929407 0.96136520 -0.28949839 -0.29831042 -0.93699303 -0.00986407 -0.13420017 +Ar -2.38448115 -1.50867022 5.73490574 0.89242016 -0.43325820 1.06921770 -1.12178133 -0.22732061 -1.18766600 +Ar 1.33134943 -3.08307728 8.62682473 0.26906077 0.16193095 0.85812722 0.01955678 0.03027949 -0.50337500 +Ar 4.47088320 -7.44427263 -6.91638374 1.27274801 1.36073348 -0.52577692 0.92396238 -0.66611782 -0.34317651 +Ar 5.39171385 -0.01420103 -4.88264414 0.03873589 0.47985183 0.33108966 0.35750789 0.52017293 0.10838016 +Ar 4.61894071 -7.18295479 3.53968721 0.49381498 0.32594817 -0.61932000 0.30533849 -0.10997514 0.24567806 +Ar -5.13504309 8.31236144 -5.38459754 -0.40964931 -0.61850528 0.48553000 -0.44772157 -0.13390614 -0.56316628 +Ar -7.98675790 5.22520382 -1.35657128 0.55779668 -0.09501826 -0.22403101 -0.57272158 0.38531955 0.51766980 +Ar 4.42299355 5.67479327 -0.59196132 -0.95088861 -0.15577777 -0.39428912 -0.73698164 -0.94167657 -0.50640844 +Ar 3.49246270 1.01378501 -7.61713495 0.74966843 -0.30537145 0.65736829 -0.72317213 -0.23626499 -1.11318771 +Ar -1.93963750 7.67631717 5.62552288 -0.81811471 0.60480429 -0.71182765 0.42515979 0.41475449 0.54970992 +Ar -0.18028655 4.86275357 -7.20024985 -0.87908997 0.65332909 0.34103727 1.90335967 0.00572519 -0.17959313 +Ar -1.34704031 1.77524019 -4.97996725 0.40843767 0.12469745 0.30950171 -0.25271780 -0.58537894 0.00597900 +Ar 3.31750392 -7.72729635 -2.60978912 0.07967076 0.48110105 0.93417249 -0.17136308 -0.43737314 -0.69881261 +Ar 0.24797843 -5.15198051 0.79256163 0.03997893 0.24578971 -0.41573298 0.25398270 0.33171097 0.43356345 +Ar -1.51539510 -5.34206317 -7.64216219 0.02505754 -0.96181076 0.16301869 -0.45200823 -0.93481502 -0.54446272 +Ar -4.52158898 -2.14305565 -6.35832899 -1.35810038 -0.82600166 0.12946824 -0.20138813 -0.48310153 0.73188792 +Ar -7.71611626 7.43246395 -8.23564664 -0.31705735 0.32817825 0.85453947 -0.80526700 -0.33550839 -0.31102418 +Ar -3.24902917 -8.21244873 -8.05949249 0.38422606 -0.85949494 -0.50013808 -0.52362149 0.24071904 -0.55298494 +Ar -1.76903686 2.19409518 6.93448242 1.01385238 0.08229513 0.22367851 -0.04792941 -0.37464583 -0.11284848 +Ar 2.83933782 -3.40800864 3.44091359 -0.29793193 -0.15757273 -1.38115051 -0.05637912 0.26752761 -0.09929270 +Ar -6.78022501 3.99021015 -7.72434926 0.08710635 0.46889548 -0.01977222 0.12722990 1.08673120 0.50677106 +Ar -7.60247428 2.39979566 6.39558625 0.65427867 0.32359069 -0.38185516 0.11803830 0.25585284 -0.40590925 +Ar 7.60229524 -1.25383938 6.92085043 -0.09743284 0.57381783 0.52522927 0.18177953 0.22533899 -0.31260988 +Ar 0.38557210 0.20452714 -0.31655958 0.34528081 0.00436001 -0.28714233 0.37400172 -1.05475434 0.06908605 +Ar 3.24547127 -0.95889822 6.21489681 0.11353325 0.01946361 -0.78000872 -0.43115991 -0.51122149 -0.40721654 +Ar 0.74683221 1.15288518 3.84824403 0.64302470 -0.44765847 -0.54057318 -0.47063186 0.69701821 -0.02718104 +Ar 7.22056922 -5.96819345 -3.04185134 -1.02569873 -0.98762172 -0.41486000 0.83841941 0.66815625 0.40716470 +Ar 4.09433381 -4.14155067 -0.52488822 0.00491555 0.25408271 0.32606051 -0.19956898 0.57869216 0.10636556 +Ar -6.55356106 2.63514748 1.57840124 -0.09648915 0.74448292 0.38116738 -0.06040266 -0.27989145 -0.60855687 +Ar -3.14920016 4.65765532 -6.78109731 0.20450294 -0.65853613 -0.25752082 0.35190951 -0.70052470 0.00950348 +Ar -4.64814028 0.76138500 -4.68906153 -0.22796482 0.15097660 0.33049894 -0.00136870 -0.23714263 1.10058308 +Ar -7.94634978 -3.61090868 8.09530149 0.81796895 0.98390107 0.25037843 -0.02344542 -0.54017787 0.22041252 +Ar 6.01125394 -3.88283703 6.28797531 0.54449356 -0.35523333 0.02757368 0.73515633 -0.22994979 0.95412334 +Ar -0.95939542 6.87788643 1.43446453 0.74155742 -0.20989876 0.48497331 -0.39904870 -0.09911890 0.37681462 +Ar -6.83981738 8.12106756 0.71160699 -0.66276459 -0.12156370 0.06917730 -0.21790225 0.37134809 0.73145667 +Ar -3.44757907 1.40046162 2.76804095 0.32486547 -0.40311040 -0.57789469 0.67843166 1.28671053 -0.90975225 +Ar 0.51262272 -8.82611032 -8.28335841 0.11733337 -0.23767636 0.33185528 0.03032763 0.18001617 -0.86222395 +Ar 7.01583357 2.68444002 0.92846730 0.25791403 0.44660134 1.39073187 0.25152670 -0.38286628 0.06594545 +Ar -4.15413365 -1.65714565 1.07153100 -0.30996046 -1.42798554 0.34828608 0.52677989 1.00303380 0.34310304 +Ar 1.45414956 -6.47682154 -6.07685645 0.25434687 -0.04689699 -0.85225008 0.11340022 -0.11031839 0.13239011 +Ar -6.31217601 -7.67401210 6.91130698 0.49476830 -0.67235151 -0.77255799 0.28204231 -0.26042065 0.49818629 +Ar -4.51303457 1.00156864 -0.82264091 1.30826033 -0.72402731 0.56322810 -0.63249172 0.07684195 -0.32618881 +Ar 6.36373703 -4.90105961 1.62831853 0.52177375 -0.89097715 0.41563158 -0.28237078 0.82255987 -0.00358628 diff --git a/tests/test_md.py b/tests/test_md.py index 7059e8d7..af577377 100644 --- a/tests/test_md.py +++ b/tests/test_md.py @@ -70,7 +70,6 @@ def test_npt(): try: npt.run() - restart_atoms_1 = read(restart_path_1) assert isinstance(restart_atoms_1, Atoms) restart_atoms_2 = read(restart_path_2) diff --git a/tests/test_post_process.py b/tests/test_post_process.py new file mode 100644 index 00000000..210cf880 --- /dev/null +++ b/tests/test_post_process.py @@ -0,0 +1,197 @@ +"""Test post processing.""" + +from pathlib import Path + +from ase.io import read +import numpy as np +from typer.testing import CliRunner + +from janus_core.cli.janus import app +from janus_core.calculations.md import NVE +from janus_core.calculations.single_point import SinglePoint +from janus_core.helpers import post_process + +DATA_PATH = Path(__file__).parent / "data" +MODEL_PATH = Path(__file__).parent / "models" / "mace_mp_small.model" +runner = CliRunner() + + +def test_md_pp(tmp_path): + """Test post-processing as part of MD cycle.""" + file_prefix = tmp_path / "Cl4Na4-nve-T300.0" + traj_path = tmp_path / "Cl4Na4-nve-T300.0-traj.xyz" + stats_path = tmp_path / "Cl4Na4-nve-T300.0-stats.dat" + rdf_path = tmp_path / "Cl4Na4-nve-T300.0-5-rdf.dat" + vaf_path = tmp_path / "Cl4Na4-nve-T300.0-vaf.dat" + + single_point = SinglePoint( + struct_path=DATA_PATH / "NaCl.cif", + architecture="mace", + calc_kwargs={"model": MODEL_PATH}, + ) + + nve = NVE( + struct=single_point.struct, + temp=300.0, + steps=10, + traj_every=2, + stats_every=15, + file_prefix=file_prefix, + post_process_kwargs={ + "rdf_compute": True, + "rdf_rmax": 2.5, + "vaf_compute": True, + }, + ) + + try: + nve.run() + + assert rdf_path.exists() + rdf = np.loadtxt(rdf_path) + assert len(rdf) == 50 + + # Cell too small to really compute RDF + assert np.all(rdf[:, 1] == 0) + + assert vaf_path.exists() + + finally: + traj_path.unlink(missing_ok=True) + stats_path.unlink(missing_ok=True) + rdf_path.unlink(missing_ok=True) + vaf_path.unlink(missing_ok=True) + + +def test_md_pp_cli(tmp_path): + """Test all MD simulations are able to run.""" + file_prefix = tmp_path / "nve-T300" + traj_path = tmp_path / "nve-T300-traj.xyz" + log_path = tmp_path / "test.log" + summary_path = tmp_path / "summary.yml" + rdf_path = tmp_path / "nve-T300-5-rdf.dat" + vaf_path = tmp_path / "nve-T300-vaf.dat" + + result = runner.invoke( + app, + [ + "md", + "--ensemble", + "nve", + "--struct", + DATA_PATH / "NaCl.cif", + "--file-prefix", + file_prefix, + "--steps", + 10, + "--traj-every", + 2, + "--log", + log_path, + "--summary", + summary_path, + "--post-process-kwargs", + """{'vaf_compute': True, + 'rdf_compute': True, + 'rdf_rmax': 2.5}""" + ], + ) + + assert result.exit_code == 0 + + assert rdf_path.exists() + rdf = np.loadtxt(rdf_path) + assert len(rdf) == 50 + + # Cell too small to really compute RDF + assert np.all(rdf[:, 1] == 0) + + assert vaf_path.exists() + + +def test_rdf(): + """Test computation of RDF""" + data = read(DATA_PATH / "benzene.xyz") + rdf = post_process.compute_rdf(data, index=0, rmax=5.0, nbins=100) + + assert isinstance(rdf, list) + assert isinstance(rdf[0], tuple) + assert isinstance(rdf[0][0], np.ndarray) + + expected_peaks = np.asarray( + ( + 1.075, + 1.375, + 2.175, + 2.425, + 2.475, + 2.775, + 3.425, + 3.875, + 4.275, + 4.975, + ) + ) + peaks = np.where(rdf[0][0] > 0.0) + assert (np.isclose(expected_peaks, rdf[0][1][peaks])).all() + + +def test_rdf_by_elements(): + """Test the by_elements method of compute rdf""" + data = read(DATA_PATH / "benzene.xyz") + + rdfs = post_process.compute_rdf( + data, + index=0, + rmax=5.0, + nbins=100, + by_elements=True, + ) + + assert isinstance(rdfs, dict) + assert isinstance(rdfs[("C", "C")], list) + assert isinstance(rdfs[("C", "C")][0], tuple) + assert isinstance(rdfs[("C", "C")][0][0], np.ndarray) + + expected_peaks = { + ("C", "C"): (1.375, 2.425, 2.775), + ("C", "H"): ( + 1.075, + 1.375, + 2.175, + 2.425, + 2.475, + 2.775, + 3.425, + 3.875, + 4.275, + 4.975, + ), + ("H", "H"): (2.475, 4.275, 4.975), + } + + for element, rdf in rdfs.items(): + peaks = np.where(rdf[0][0] > 0.0) + assert (np.isclose(expected_peaks[element], rdf[0][1][peaks])).all() + + +def test_vaf(): + """Test vaf will run""" + data = read(DATA_PATH / "lj-traj.xyz", index=":") + vaf = post_process.compute_vaf(data) + + assert isinstance(vaf, list) + assert len(vaf) == 1 + assert isinstance(vaf[0], np.ndarray) + + vaf = post_process.compute_vaf(data, fft=True) + + assert isinstance(vaf, list) + assert len(vaf) == 1 + assert isinstance(vaf[0], np.ndarray) + + vaf = post_process.compute_vaf(data, filter_atoms=((3, 4), (1, 2, 3))) + + assert isinstance(vaf, list) + assert len(vaf) == 2 + assert isinstance(vaf[0], np.ndarray)