# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/230895f2-cd9d-4532-acd2-9cca5fe7fc5e/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Ba2NaReO6 / Fm-3m (225) / materials id 6798](https://mdr.nims.go.jp/datasets/5f08387b-8f9b-4b31-988f-4bd6d803ef1b)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.145837595000000,     4.145837595000000 ] # a  - [     4.145837595000000,     0.000000000000000,     4.145837595000000 ] # b  - [     4.145837595000000,     4.145837595000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.727689390000000,  0.727689390000000,  0.272310610000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.272310610000000,  0.727689390000000,  0.272310610000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.727689390000000,  0.272310610000000,  0.727689390000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.272310610000000,  0.727689390000000,  0.727689390000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.272310610000000,  0.272310610000000,  0.727689390000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.727689390000000,  0.272310610000000,  0.272310610000000 ]    mass: 15.999400  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Ba # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000  - symbol: Ba # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Re # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 186.207000  reciprocal_lattice: # without 2pi  - [    -0.120602891102877,     0.120602891102877,     0.120602891102877 ] # a*  - [     0.120602891102877,    -0.120602891102877,     0.120602891102877 ] # b*  - [     0.120602891102877,     0.120602891102877,    -0.120602891102877 ] # c*unit_cell:  lattice:  - [     8.291675189999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.291675189999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.291675189999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.227689390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.772310610000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.227689390000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.727689390000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.772310610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.272310610000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.727689390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.272310610000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.727689390000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 10    coordinates: [  0.727689390000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.272310610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 12    coordinates: [  0.272310610000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.727689390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.772310610000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.227689390000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.227689390000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.272310610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.772310610000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.227689390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.272310610000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.727689390000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.227689390000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.772310610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.772310610000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: Na # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Ba # 29    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 30    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 31    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 32    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 33    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 35    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 36    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Re # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 186.207000    reduced_to: 37  - symbol: Re # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 186.207000    reduced_to: 37  - symbol: Re # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 186.207000    reduced_to: 37  - symbol: Re # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 186.207000    reduced_to: 37supercell:  lattice:  - [     8.291675189999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.291675189999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.291675189999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.227689390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.772310610000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.227689390000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.727689390000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.772310610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.272310610000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.727689390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.272310610000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.727689390000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 10    coordinates: [  0.727689390000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.272310610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 12    coordinates: [  0.272310610000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.727689390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.000000000000000,  0.772310610000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.227689390000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.227689390000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.272310610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.772310610000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.227689390000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.272310610000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.727689390000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.227689390000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.772310610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.772310610000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: Na # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 26    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Na # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 25  - symbol: Ba # 29    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 30    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 31    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 32    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 33    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Ba # 35    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 29  - symbol: Ba # 36    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 30  - symbol: Re # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 186.207000    reduced_to: 37  - symbol: Re # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 186.207000    reduced_to: 37  - symbol: Re # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 186.207000    reduced_to: 37  - symbol: Re # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 186.207000    reduced_to: 37displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0468603300000000,  0.0000000000000000, -0.0001877100000000 ]  - [  -0.0086411100000000, -0.0000440900000000,  0.0000636600000000 ]  - [  -0.0086411100000000,  0.0000440900000000,  0.0000636600000000 ]  - [   0.0102984600000000,  0.0000000000000000, -0.0244607500000000 ]  - [   0.0066545200000000,  0.0000000000000000,  0.0000428200000000 ]  - [   0.0099498700000000,  0.0000000000000000,  0.0241118800000000 ]  - [  -0.0005888600000000,  0.0000000000000000,  0.0001101400000000 ]  - [  -0.0018558500000000, -0.0001456100000000, -0.0000040600000000 ]  - [  -0.0018558500000000,  0.0001456100000000, -0.0000040600000000 ]  - [  -0.0016164500000000,  0.0000000000000000,  0.0006022400000000 ]  - [  -0.0018136100000000,  0.0000000000000000, -0.0001133000000000 ]  - [  -0.0018527900000000,  0.0000000000000000, -0.0005968600000000 ]  - [   0.0035049300000000,  0.0000000000000000,  0.0001225400000000 ]  - [   0.0015279200000000, -0.0001262200000000,  0.0000080100000000 ]  - [   0.0015279200000000,  0.0001262200000000,  0.0000080100000000 ]  - [   0.0075946900000000,  0.0000000000000000, -0.0035955800000000 ]  - [   0.0038972800000000,  0.0000000000000000, -0.0000996700000000 ]  - [   0.0074083300000000,  0.0000000000000000,  0.0036834200000000 ]  - [   0.0037244500000000,  0.0000000000000000,  0.0000627800000000 ]  - [   0.0015241500000000, -0.0000982000000000, -0.0000059200000000 ]  - [   0.0015241500000000,  0.0000982000000000, -0.0000059200000000 ]  - [   0.0016162800000000,  0.0000000000000000,  0.0005960600000000 ]  - [   0.0008073200000000,  0.0000000000000000, -0.0000952400000000 ]  - [   0.0014030700000000,  0.0000000000000000, -0.0006056800000000 ]  - [  -0.0030705700000000,  0.0000000000000000, -0.0000001600000000 ]  - [  -0.0004235000000000,  0.0000000000000000, -0.0000056600000000 ]  - [   0.0025034000000000,  0.0000000000000000, -0.0000553600000000 ]  - [   0.0002817300000000,  0.0000000000000000,  0.0000046900000000 ]  - [   0.0000201800000000,  0.0015168900000000,  0.0009078400000000 ]  - [  -0.0008945700000000,  0.0035681200000000,  0.0012132200000000 ]  - [  -0.0007549200000000, -0.0034502400000000, -0.0011775400000000 ]  - [  -0.0000395100000000, -0.0015306900000000, -0.0009296300000000 ]  - [  -0.0008945700000000, -0.0035681200000000,  0.0012132200000000 ]  - [   0.0000201800000000, -0.0015168900000000,  0.0009078400000000 ]  - [  -0.0000395100000000,  0.0015306900000000, -0.0009296300000000 ]  - [  -0.0007549200000000,  0.0034502400000000, -0.0011775400000000 ]  - [   0.0283874000000000,  0.0000000000000000,  0.0003472100000000 ]  - [   0.0043874400000000,  0.0000000000000000, -0.0000542800000000 ]  - [  -0.0142589700000000,  0.0000000000000000, -0.0000261200000000 ]  - [  -0.0037066800000000,  0.0000000000000000,  0.0000614500000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.2596901300000000 ]  - [   0.0000000000000000,  0.0236416300000000,  0.0101223400000000 ]  - [   0.0000000000000000, -0.0236416300000000,  0.0101223400000000 ]  - [  -0.0236416300000000,  0.0000000000000000,  0.0101223400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0319968100000000 ]  - [   0.0236416300000000,  0.0000000000000000,  0.0101223400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0072506000000000 ]  - [   0.0000000000000000,  0.0073763300000000,  0.0075027900000000 ]  - [   0.0000000000000000, -0.0073763300000000,  0.0075027900000000 ]  - [   0.0011982400000000,  0.0000000000000000,  0.0015039800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0018800000000000 ]  - [  -0.0011982400000000,  0.0000000000000000,  0.0015039800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0072506000000000 ]  - [   0.0000000000000000, -0.0011982400000000,  0.0015039800000000 ]  - [   0.0000000000000000,  0.0011982400000000,  0.0015039800000000 ]  - [  -0.0073763300000000,  0.0000000000000000,  0.0075027900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0018800000000000 ]  - [   0.0073763300000000,  0.0000000000000000,  0.0075027900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0048754900000000 ]  - [   0.0000000000000000, -0.0011810200000000, -0.0017238600000000 ]  - [   0.0000000000000000,  0.0011810200000000, -0.0017238600000000 ]  - [   0.0011810200000000,  0.0000000000000000, -0.0017238600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0013612100000000 ]  - [  -0.0011810200000000,  0.0000000000000000, -0.0017238600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0006416300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0005687600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0119072300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0006416300000000 ]  - [   0.0033088000000000, -0.0033088000000000, -0.0051631500000000 ]  - [   0.0053098600000000, -0.0053098600000000,  0.0065378400000000 ]  - [  -0.0053098600000000, -0.0053098600000000,  0.0065378400000000 ]  - [  -0.0033088000000000, -0.0033088000000000, -0.0051631500000000 ]  - [   0.0053098600000000,  0.0053098600000000,  0.0065378400000000 ]  - [   0.0033088000000000,  0.0033088000000000, -0.0051631500000000 ]  - [  -0.0033088000000000,  0.0033088000000000, -0.0051631500000000 ]  - [  -0.0053098600000000,  0.0053098600000000,  0.0065378400000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.1425121200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0072997000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0072997000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0075346300000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000,  0.2703881000000000 ]  - [   0.0000000000000000, -0.0240082100000000, -0.0100992900000000 ]  - [   0.0000000000000000,  0.0240082100000000, -0.0100992900000000 ]  - [   0.0240082100000000,  0.0000000000000000, -0.0100992900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0327855800000000 ]  - [  -0.0240082100000000,  0.0000000000000000, -0.0100992900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0072783800000000 ]  - [   0.0000000000000000, -0.0073675000000000, -0.0075167500000000 ]  - [   0.0000000000000000,  0.0073675000000000, -0.0075167500000000 ]  - [  -0.0011977300000000,  0.0000000000000000, -0.0015271600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0018353200000000 ]  - [   0.0011977300000000,  0.0000000000000000, -0.0015271600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0072783800000000 ]  - [   0.0000000000000000,  0.0011977300000000, -0.0015271600000000 ]  - [   0.0000000000000000, -0.0011977300000000, -0.0015271600000000 ]  - [   0.0073675000000000,  0.0000000000000000, -0.0075167500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0018353200000000 ]  - [  -0.0073675000000000,  0.0000000000000000, -0.0075167500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0049200500000000 ]  - [   0.0000000000000000,  0.0012047900000000,  0.0017480700000000 ]  - [   0.0000000000000000, -0.0012047900000000,  0.0017480700000000 ]  - [  -0.0012047900000000,  0.0000000000000000,  0.0017480700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0014179000000000 ]  - [   0.0012047900000000,  0.0000000000000000,  0.0017480700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0006499300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0005772400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0104612900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0006499300000000 ]  - [  -0.0033468700000000,  0.0033468700000000,  0.0051738600000000 ]  - [  -0.0054194500000000,  0.0054194500000000, -0.0064996900000000 ]  - [   0.0054194500000000,  0.0054194500000000, -0.0064996900000000 ]  - [   0.0033468700000000,  0.0033468700000000,  0.0051738600000000 ]  - [  -0.0054194500000000, -0.0054194500000000, -0.0064996900000000 ]  - [  -0.0033468700000000, -0.0033468700000000,  0.0051738600000000 ]  - [   0.0033468700000000, -0.0033468700000000,  0.0051738600000000 ]  - [   0.0054194500000000, -0.0054194500000000, -0.0064996900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.1540031900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0073248900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0073248900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0076332200000000 ]- atom:   25  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0030644800000000,  0.0000000000000000,  0.0000661300000000 ]  - [  -0.0030644800000000, -0.0000661300000000,  0.0000000000000000 ]  - [  -0.0030644800000000,  0.0000661300000000,  0.0000000000000000 ]  - [   0.0106600800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0030644800000000,  0.0000000000000000, -0.0000661300000000 ]  - [   0.0118101300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004275600000000,  0.0000000000000000,  0.0001005000000000 ]  - [  -0.0004275600000000, -0.0001005000000000,  0.0000000000000000 ]  - [  -0.0004275600000000,  0.0001005000000000,  0.0000000000000000 ]  - [  -0.0005147900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004275600000000,  0.0000000000000000, -0.0001005000000000 ]  - [  -0.0006397200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0024992800000000,  0.0000000000000000,  0.0001370300000000 ]  - [   0.0002777200000000, -0.0000954900000000,  0.0000000000000000 ]  - [   0.0002777200000000,  0.0000954900000000,  0.0000000000000000 ]  - [   0.0007335900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0024992800000000,  0.0000000000000000, -0.0001370300000000 ]  - [   0.0005468900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002777200000000,  0.0000000000000000,  0.0000954900000000 ]  - [   0.0024992800000000, -0.0001370300000000,  0.0000000000000000 ]  - [   0.0024992800000000,  0.0001370300000000,  0.0000000000000000 ]  - [   0.0007335900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002777200000000,  0.0000000000000000, -0.0000954900000000 ]  - [   0.0005468900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0600826300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001033800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000360000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000360000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0015836000000000,  0.0026644000000000,  0.0026644000000000 ]  - [   0.0015919100000000,  0.0026821300000000,  0.0026821300000000 ]  - [   0.0015836000000000, -0.0026644000000000, -0.0026644000000000 ]  - [   0.0015919100000000, -0.0026821300000000, -0.0026821300000000 ]  - [   0.0015919100000000, -0.0026821300000000,  0.0026821300000000 ]  - [   0.0015836000000000, -0.0026644000000000,  0.0026644000000000 ]  - [   0.0015919100000000,  0.0026821300000000, -0.0026821300000000 ]  - [   0.0015836000000000,  0.0026644000000000, -0.0026644000000000 ]  - [   0.0296076100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0013594700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0022857700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0022857700000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   29  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0000235200000000,  0.0015115400000000,  0.0033770000000000 ]  - [  -0.0008932600000000,  0.0053090700000000,  0.0035469900000000 ]  - [  -0.0000235200000000,  0.0033770000000000,  0.0015115400000000 ]  - [   0.0065333100000000,  0.0012000000000000,  0.0012000000000000 ]  - [  -0.0008932600000000,  0.0035469900000000,  0.0053090700000000 ]  - [  -0.0052197700000000,  0.0009015300000000,  0.0009015300000000 ]  - [  -0.0008932600000000, -0.0035469900000000, -0.0053090700000000 ]  - [  -0.0000235200000000, -0.0033770000000000, -0.0015115400000000 ]  - [  -0.0008932600000000, -0.0053090700000000, -0.0035469900000000 ]  - [   0.0065333100000000, -0.0012000000000000, -0.0012000000000000 ]  - [  -0.0000235200000000, -0.0015115400000000, -0.0033770000000000 ]  - [  -0.0052197700000000, -0.0009015300000000, -0.0009015300000000 ]  - [  -0.0007508700000000, -0.0034595000000000,  0.0054120600000000 ]  - [  -0.0007508700000000, -0.0054120600000000,  0.0034595000000000 ]  - [  -0.0000095600000000, -0.0032679800000000,  0.0015194400000000 ]  - [  -0.0051076100000000, -0.0009192800000000,  0.0009192800000000 ]  - [  -0.0000095600000000, -0.0015194400000000,  0.0032679800000000 ]  - [   0.0065228600000000, -0.0011848900000000,  0.0011848900000000 ]  - [  -0.0000095600000000,  0.0015194400000000, -0.0032679800000000 ]  - [  -0.0000095600000000,  0.0032679800000000, -0.0015194400000000 ]  - [  -0.0007508700000000,  0.0054120600000000, -0.0034595000000000 ]  - [  -0.0051076100000000,  0.0009192800000000, -0.0009192800000000 ]  - [  -0.0007508700000000,  0.0034595000000000, -0.0054120600000000 ]  - [   0.0065228600000000,  0.0011848900000000, -0.0011848900000000 ]  - [   0.0015817800000000,  0.0026929100000000,  0.0026929100000000 ]  - [   0.0015817800000000, -0.0026929100000000, -0.0026929100000000 ]  - [   0.0015869400000000, -0.0026715500000000,  0.0026715500000000 ]  - [   0.0015869400000000,  0.0026715500000000, -0.0026715500000000 ]  - [  -0.0425423400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0036189600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0037571500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0194259000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0056504200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0062876900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0056504200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0062876900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0049011500000000, -0.0178479700000000, -0.0178479700000000 ]  - [   0.0049011500000000,  0.0178479700000000,  0.0178479700000000 ]  - [   0.0048203600000000,  0.0179554300000000, -0.0179554300000000 ]  - [   0.0048203600000000, -0.0179554300000000,  0.0179554300000000 ]- atom:   37  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0283639500000000,  0.0000000000000000, -0.0009927200000000 ]  - [   0.0283639500000000,  0.0009927200000000,  0.0000000000000000 ]  - [   0.0283639500000000, -0.0009927200000000,  0.0000000000000000 ]  - [   0.1546914100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0283639500000000,  0.0000000000000000,  0.0009927200000000 ]  - [   0.1417859000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0043941600000000,  0.0000000000000000,  0.0001336300000000 ]  - [   0.0043941600000000, -0.0001336300000000,  0.0000000000000000 ]  - [   0.0043941600000000,  0.0001336300000000,  0.0000000000000000 ]  - [   0.0076116000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0043941600000000,  0.0000000000000000, -0.0001336300000000 ]  - [   0.0075169800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0142419700000000,  0.0000000000000000,  0.0000828200000000 ]  - [  -0.0036871700000000, -0.0000669400000000,  0.0000000000000000 ]  - [  -0.0036871700000000,  0.0000669400000000,  0.0000000000000000 ]  - [  -0.0071519000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0142419700000000,  0.0000000000000000, -0.0000828200000000 ]  - [  -0.0074654300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0036871700000000,  0.0000000000000000,  0.0000669400000000 ]  - [  -0.0142419700000000, -0.0000828200000000,  0.0000000000000000 ]  - [  -0.0142419700000000,  0.0000828200000000,  0.0000000000000000 ]  - [  -0.0071519000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0036871700000000,  0.0000000000000000, -0.0000669400000000 ]  - [  -0.0074654300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0296587800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0013774200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0022767900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0022767900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0049623600000000, -0.0179675100000000, -0.0179675100000000 ]  - [   0.0047680800000000, -0.0178329900000000, -0.0178329900000000 ]  - [   0.0049623600000000,  0.0179675100000000,  0.0179675100000000 ]  - [   0.0047680800000000,  0.0178329900000000,  0.0178329900000000 ]  - [   0.0047680800000000,  0.0178329900000000, -0.0178329900000000 ]  - [   0.0049623600000000,  0.0179675100000000, -0.0179675100000000 ]  - [   0.0047680800000000, -0.0178329900000000,  0.0178329900000000 ]  - [   0.0049623600000000, -0.0179675100000000,  0.0179675100000000 ]  - [  -0.4272351800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0188647400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0195042100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0195042100000000,  0.0000000000000000,  0.0000000000000000 ]