# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/118fb0c4-c0f3-40ab-b233-7a91edf7b8c8/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 K2PtCl6 / Fm-3m (225) / materials id 23513](https://mdr.nims.go.jp/datasets/8bfaaa26-2f0c-4628-85f6-873bdde3a8ae)

## 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,     4.868707535000000,     4.868707535000000 ] # a  - [     4.868707535000000,     0.000000000000000,     4.868707535000000 ] # b  - [     4.868707535000000,     4.868707535000000,     0.000000000000000 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.762186970000000,  0.762186970000000,  0.237813030000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.237813030000000,  0.762186970000000,  0.237813030000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.762186970000000,  0.237813030000000,  0.762186970000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.237813030000000,  0.237813030000000,  0.762186970000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.762186970000000,  0.237813030000000,  0.237813030000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.237813030000000,  0.762186970000000,  0.762186970000000 ]    mass: 35.453000  - symbol: K  # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: Pt # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000  reciprocal_lattice: # without 2pi  - [    -0.102696659514998,     0.102696659514998,     0.102696659514998 ] # a*  - [     0.102696659514998,    -0.102696659514998,     0.102696659514998 ] # b*  - [     0.102696659514998,     0.102696659514998,    -0.102696659514998 ] # c*unit_cell:  lattice:  - [     9.737415070000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.737415070000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.737415070000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.262186970000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.500000000000000,  0.737813030000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.500000000000000,  0.262186970000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.737813030000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.237813030000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.762186970000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.762186970000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.500000000000000,  0.237813030000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 9    coordinates: [  0.500000000000000,  0.762186970000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.237813030000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 11    coordinates: [  0.237813030000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 12    coordinates: [  0.762186970000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.762186970000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 14    coordinates: [  0.000000000000000,  0.737813030000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 15    coordinates: [  0.000000000000000,  0.262186970000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.237813030000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 17    coordinates: [  0.737813030000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 18    coordinates: [  0.262186970000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.262186970000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 20    coordinates: [  0.000000000000000,  0.237813030000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 21    coordinates: [  0.000000000000000,  0.762186970000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.737813030000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 23    coordinates: [  0.737813030000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 24    coordinates: [  0.262186970000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: K  # 25    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 27    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 29    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 31    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 26  - symbol: Pt # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 33supercell:  lattice:  - [     9.737415070000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.737415070000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.737415070000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.262186970000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.500000000000000,  0.737813030000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.500000000000000,  0.262186970000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.737813030000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.237813030000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.762186970000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.762186970000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 8    coordinates: [  0.500000000000000,  0.237813030000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 9    coordinates: [  0.500000000000000,  0.762186970000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.237813030000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 11    coordinates: [  0.237813030000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 12    coordinates: [  0.762186970000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.762186970000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 14    coordinates: [  0.000000000000000,  0.737813030000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 15    coordinates: [  0.000000000000000,  0.262186970000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.237813030000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 17    coordinates: [  0.737813030000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 18    coordinates: [  0.262186970000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.262186970000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 20    coordinates: [  0.000000000000000,  0.237813030000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 21    coordinates: [  0.000000000000000,  0.762186970000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.737813030000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 23    coordinates: [  0.737813030000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 24    coordinates: [  0.262186970000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 6  - symbol: K  # 25    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 26    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 27    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 28    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 29    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 26  - symbol: K  # 31    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 25  - symbol: K  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 26  - symbol: Pt # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 33displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0204441400000000,  0.0000000000000000,  0.0000581400000000 ]  - [  -0.0002746800000000,  0.0000142300000000,  0.0000049900000000 ]  - [  -0.0002746800000000, -0.0000142300000000,  0.0000049900000000 ]  - [  -0.0052469100000000,  0.0000000000000000,  0.0000041500000000 ]  - [   0.0005840500000000,  0.0000000000000000,  0.0013679400000000 ]  - [   0.0005575300000000,  0.0000000000000000, -0.0013892600000000 ]  - [  -0.0000035100000000,  0.0000000000000000, -0.0000112200000000 ]  - [  -0.0007936400000000,  0.0000032700000000, -0.0000073600000000 ]  - [  -0.0007936400000000, -0.0000032700000000, -0.0000073600000000 ]  - [  -0.0001775800000000,  0.0000000000000000,  0.0000120700000000 ]  - [   0.0000832500000000,  0.0000000000000000, -0.0000730400000000 ]  - [   0.0000624500000000,  0.0000000000000000,  0.0000740500000000 ]  - [   0.0000386100000000,  0.0000000000000000, -0.0000128800000000 ]  - [   0.0000920600000000,  0.0000111400000000,  0.0000006000000000 ]  - [   0.0000920600000000, -0.0000111400000000,  0.0000006000000000 ]  - [   0.0002889200000000,  0.0000000000000000,  0.0000141200000000 ]  - [   0.0013687700000000,  0.0000000000000000,  0.0065118400000000 ]  - [   0.0012804500000000,  0.0000000000000000, -0.0063851300000000 ]  - [   0.0002174200000000,  0.0000000000000000, -0.0000105200000000 ]  - [   0.0000921300000000,  0.0000125000000000, -0.0000000600000000 ]  - [   0.0000921300000000, -0.0000125000000000, -0.0000000600000000 ]  - [   0.0000136500000000,  0.0000000000000000,  0.0000120400000000 ]  - [  -0.0000561300000000,  0.0000000000000000, -0.0000735100000000 ]  - [  -0.0000782400000000,  0.0000000000000000,  0.0000735100000000 ]  - [   0.0000229300000000,  0.0000537200000000, -0.0000498700000000 ]  - [   0.0005856700000000, -0.0003102100000000, -0.0000749300000000 ]  - [   0.0006209100000000,  0.0003510600000000,  0.0000778800000000 ]  - [   0.0000204600000000, -0.0000565400000000,  0.0000481800000000 ]  - [   0.0005856700000000,  0.0003102100000000, -0.0000749300000000 ]  - [   0.0000229300000000, -0.0000537200000000, -0.0000498700000000 ]  - [   0.0000204600000000,  0.0000565400000000,  0.0000481800000000 ]  - [   0.0006209100000000, -0.0003510600000000,  0.0000778800000000 ]  - [   0.0000933300000000,  0.0000000000000000,  0.0000070400000000 ]  - [  -0.0001600600000000,  0.0000000000000000, -0.0000005100000000 ]  - [   0.0206265500000000,  0.0000000000000000, -0.0001739600000000 ]  - [   0.0002199400000000,  0.0000000000000000, -0.0000037200000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000, -0.1267258600000000 ]  - [   0.0000000000000000,  0.0008026800000000,  0.0005674900000000 ]  - [   0.0000000000000000, -0.0008026800000000,  0.0005674900000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0157156200000000 ]  - [   0.0008026800000000,  0.0000000000000000,  0.0005674900000000 ]  - [  -0.0008026800000000,  0.0000000000000000,  0.0005674900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000643600000000 ]  - [   0.0000000000000000,  0.0031467200000000,  0.0013230700000000 ]  - [   0.0000000000000000, -0.0031467200000000,  0.0013230700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0001704400000000 ]  - [   0.0000167300000000,  0.0000000000000000, -0.0000675100000000 ]  - [  -0.0000167300000000,  0.0000000000000000, -0.0000675100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000643600000000 ]  - [   0.0000000000000000,  0.0000167300000000, -0.0000675100000000 ]  - [   0.0000000000000000, -0.0000167300000000, -0.0000675100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0001704400000000 ]  - [   0.0031467200000000,  0.0000000000000000,  0.0013230700000000 ]  - [  -0.0031467200000000,  0.0000000000000000,  0.0013230700000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000858600000000 ]  - [   0.0000000000000000,  0.0000161900000000,  0.0000721100000000 ]  - [   0.0000000000000000, -0.0000161900000000,  0.0000721100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0000420800000000 ]  - [   0.0000161900000000,  0.0000000000000000,  0.0000721100000000 ]  - [  -0.0000161900000000,  0.0000000000000000,  0.0000721100000000 ]  - [  -0.0006337900000000,  0.0006337900000000, -0.0000405500000000 ]  - [  -0.0006002500000000,  0.0006002500000000,  0.0001316600000000 ]  - [   0.0006002500000000,  0.0006002500000000,  0.0001316600000000 ]  - [   0.0006337900000000,  0.0006337900000000, -0.0000405500000000 ]  - [  -0.0006002500000000, -0.0006002500000000,  0.0001316600000000 ]  - [  -0.0006337900000000, -0.0006337900000000, -0.0000405500000000 ]  - [   0.0006337900000000, -0.0006337900000000, -0.0000405500000000 ]  - [   0.0006002500000000, -0.0006002500000000,  0.0001316600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0018120200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0001391800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0998994800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0018120200000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [   0.0000000000000000,  0.0000000000000000,  0.1208529700000000 ]  - [   0.0000000000000000, -0.0007896800000000, -0.0005715600000000 ]  - [   0.0000000000000000,  0.0007896800000000, -0.0005715600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0153749100000000 ]  - [  -0.0007896800000000,  0.0000000000000000, -0.0005715600000000 ]  - [   0.0007896800000000,  0.0000000000000000, -0.0005715600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0000336800000000 ]  - [   0.0000000000000000, -0.0030871500000000, -0.0013246700000000 ]  - [   0.0000000000000000,  0.0030871500000000, -0.0013246700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0002046100000000 ]  - [   0.0000135500000000,  0.0000000000000000,  0.0000679300000000 ]  - [  -0.0000135500000000,  0.0000000000000000,  0.0000679300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0000336800000000 ]  - [   0.0000000000000000,  0.0000135500000000,  0.0000679300000000 ]  - [   0.0000000000000000, -0.0000135500000000,  0.0000679300000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0002046100000000 ]  - [  -0.0030871500000000,  0.0000000000000000, -0.0013246700000000 ]  - [   0.0030871500000000,  0.0000000000000000, -0.0013246700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0000575700000000 ]  - [   0.0000000000000000,  0.0000132900000000, -0.0000715000000000 ]  - [   0.0000000000000000, -0.0000132900000000, -0.0000715000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0000713100000000 ]  - [   0.0000132900000000,  0.0000000000000000, -0.0000715000000000 ]  - [  -0.0000132900000000,  0.0000000000000000, -0.0000715000000000 ]  - [   0.0006315500000000, -0.0006315500000000,  0.0000577900000000 ]  - [   0.0006072100000000, -0.0006072100000000, -0.0001516400000000 ]  - [  -0.0006072100000000, -0.0006072100000000, -0.0001516400000000 ]  - [  -0.0006315500000000, -0.0006315500000000,  0.0000577900000000 ]  - [   0.0006072100000000,  0.0006072100000000, -0.0001516400000000 ]  - [   0.0006315500000000,  0.0006315500000000,  0.0000577900000000 ]  - [  -0.0006315500000000,  0.0006315500000000,  0.0000577900000000 ]  - [  -0.0006072100000000,  0.0006072100000000, -0.0001516400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0018399300000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0001389900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0942900900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0018399300000000 ]- atom:   25  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0000208300000000,  0.0000545800000000, -0.0006410600000000 ]  - [   0.0005839800000000, -0.0005937300000000, -0.0003118400000000 ]  - [   0.0000208300000000, -0.0006410600000000,  0.0000545800000000 ]  - [   0.0005839800000000, -0.0003118400000000, -0.0005937300000000 ]  - [  -0.0000360300000000, -0.0000495200000000, -0.0000495200000000 ]  - [   0.0001322000000000, -0.0000762800000000, -0.0000762800000000 ]  - [   0.0005839800000000,  0.0003118400000000,  0.0005937300000000 ]  - [   0.0000208300000000,  0.0006410600000000, -0.0000545800000000 ]  - [   0.0005839800000000,  0.0005937300000000,  0.0003118400000000 ]  - [   0.0000208300000000, -0.0000545800000000,  0.0006410600000000 ]  - [  -0.0000360300000000,  0.0000495200000000,  0.0000495200000000 ]  - [   0.0001322000000000,  0.0000762800000000,  0.0000762800000000 ]  - [   0.0006215400000000,  0.0003481600000000, -0.0006143700000000 ]  - [   0.0006215400000000,  0.0006143700000000, -0.0003481600000000 ]  - [   0.0000212500000000,  0.0006239300000000,  0.0000553200000000 ]  - [   0.0000212500000000, -0.0000553200000000, -0.0006239300000000 ]  - [   0.0001488600000000,  0.0000765300000000, -0.0000765300000000 ]  - [  -0.0000592000000000,  0.0000487000000000, -0.0000487000000000 ]  - [   0.0000212500000000,  0.0000553200000000,  0.0006239300000000 ]  - [   0.0000212500000000, -0.0006239300000000, -0.0000553200000000 ]  - [   0.0006215400000000, -0.0006143700000000,  0.0003481600000000 ]  - [   0.0006215400000000, -0.0003481600000000,  0.0006143700000000 ]  - [   0.0001488600000000, -0.0000765300000000,  0.0000765300000000 ]  - [  -0.0000592000000000, -0.0000487000000000,  0.0000487000000000 ]  - [  -0.0082907800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006827700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006762500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0025106800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012196700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0011799600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012196700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0011799600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000786300000000,  0.0014473700000000,  0.0014473700000000 ]  - [   0.0000786300000000, -0.0014473700000000, -0.0014473700000000 ]  - [   0.0000874000000000, -0.0014430800000000,  0.0014430800000000 ]  - [   0.0000874000000000,  0.0014430800000000, -0.0014430800000000 ]- atom:   33  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0000939600000000,  0.0000000000000000, -0.0000174000000000 ]  - [   0.0000939600000000,  0.0000174000000000,  0.0000000000000000 ]  - [   0.0000939600000000, -0.0000174000000000,  0.0000000000000000 ]  - [   0.0000939600000000,  0.0000000000000000,  0.0000174000000000 ]  - [   0.1000586300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0941340600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001611600000000,  0.0000000000000000, -0.0000175300000000 ]  - [  -0.0001611600000000,  0.0000175300000000,  0.0000000000000000 ]  - [  -0.0001611600000000, -0.0000175300000000,  0.0000000000000000 ]  - [  -0.0001611600000000,  0.0000000000000000,  0.0000175300000000 ]  - [   0.0001544100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001226200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0206251400000000,  0.0000000000000000,  0.0000782500000000 ]  - [   0.0002176500000000,  0.0000196000000000,  0.0000000000000000 ]  - [   0.0002176500000000, -0.0000196000000000,  0.0000000000000000 ]  - [   0.0206251400000000,  0.0000000000000000, -0.0000782500000000 ]  - [   0.0018509300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0018018700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002176500000000,  0.0000000000000000, -0.0000196000000000 ]  - [   0.0206251400000000, -0.0000782500000000,  0.0000000000000000 ]  - [   0.0206251400000000,  0.0000782500000000,  0.0000000000000000 ]  - [   0.0002176500000000,  0.0000000000000000,  0.0000196000000000 ]  - [   0.0018509300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0018018700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000657100000000,  0.0014482900000000,  0.0014482900000000 ]  - [   0.0001002700000000,  0.0014423700000000,  0.0014423700000000 ]  - [   0.0000657100000000, -0.0014482900000000, -0.0014482900000000 ]  - [   0.0001002700000000, -0.0014423700000000, -0.0014423700000000 ]  - [   0.0001002700000000, -0.0014423700000000,  0.0014423700000000 ]  - [   0.0000657100000000, -0.0014482900000000,  0.0014482900000000 ]  - [   0.0001002700000000,  0.0014423700000000, -0.0014423700000000 ]  - [   0.0000657100000000,  0.0014482900000000, -0.0014482900000000 ]  - [  -0.2791708600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0008873800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0027416800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0027416800000000,  0.0000000000000000,  0.0000000000000000 ]