# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6d9404d1-666e-4d69-bd30-cbcab290d986/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 Cs2TlGaF6 / Fm-3m (225) / materials id 989558](https://mdr.nims.go.jp/datasets/befc4f91-bd9c-4f8a-a132-1702c04dde66)

## 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,     4.559422715000000,     4.559422715000000 ] # a  - [     4.559422715000000,     0.000000000000000,     4.559422715000000 ] # b  - [     4.559422715000000,     4.559422715000000,     0.000000000000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452  - symbol: Tl # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Ga # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000  - symbol: F  # 5    coordinates: [  0.289927570000000,  0.710072430000000,  0.710072430000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.289927570000000,  0.289927570000000,  0.710072430000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.710072430000000,  0.710072430000000,  0.289927570000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.289927570000000,  0.710072430000000,  0.289927570000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.710072430000000,  0.289927570000000,  0.710072430000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.710072430000000,  0.289927570000000,  0.289927570000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [    -0.109663005879024,     0.109663005879024,     0.109663005879024 ] # a*  - [     0.109663005879024,    -0.109663005879024,     0.109663005879024 ] # b*  - [     0.109663005879024,     0.109663005879024,    -0.109663005879024 ] # c*unit_cell:  lattice:  - [     9.118845430000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.118845430000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.118845430000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Tl # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Ga # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.210072430000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.789927570000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.210072430000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.000000000000000,  0.289927570000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.500000000000000,  0.210072430000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.789927570000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.210072430000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.289927570000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.710072430000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 26    coordinates: [  0.000000000000000,  0.789927570000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 27    coordinates: [  0.500000000000000,  0.710072430000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 28    coordinates: [  0.789927570000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 29    coordinates: [  0.710072430000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.289927570000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.710072430000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 32    coordinates: [  0.500000000000000,  0.289927570000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 33    coordinates: [  0.000000000000000,  0.210072430000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 34    coordinates: [  0.289927570000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 35    coordinates: [  0.710072430000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.789927570000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.210072430000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 38    coordinates: [  0.500000000000000,  0.789927570000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 39    coordinates: [  0.000000000000000,  0.710072430000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 40    coordinates: [  0.289927570000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22supercell:  lattice:  - [     9.118845430000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.118845430000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.118845430000000 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Tl # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Ga # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: Ga # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 69.723000    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.210072430000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.000000000000000,  0.500000000000000,  0.789927570000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.210072430000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.000000000000000,  0.289927570000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.500000000000000,  0.210072430000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.789927570000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.210072430000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.289927570000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.710072430000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 26    coordinates: [  0.000000000000000,  0.789927570000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 27    coordinates: [  0.500000000000000,  0.710072430000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 28    coordinates: [  0.789927570000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 29    coordinates: [  0.710072430000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.289927570000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.710072430000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 32    coordinates: [  0.500000000000000,  0.289927570000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 33    coordinates: [  0.000000000000000,  0.210072430000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 34    coordinates: [  0.289927570000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 35    coordinates: [  0.710072430000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 36    coordinates: [  0.500000000000000,  0.000000000000000,  0.789927570000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.210072430000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 38    coordinates: [  0.500000000000000,  0.789927570000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 39    coordinates: [  0.000000000000000,  0.710072430000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 40    coordinates: [  0.289927570000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0170465900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0015992600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0007502000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0015992600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0013866700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0050434700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0013866700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0008507400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009825300000000,  0.0022834800000000, -0.0022834800000000 ]  - [   0.0009825300000000, -0.0022834800000000,  0.0022834800000000 ]  - [   0.0009741100000000, -0.0023019200000000, -0.0023019200000000 ]  - [   0.0009741100000000,  0.0023019200000000,  0.0023019200000000 ]  - [   0.0014472800000000, -0.0035311500000000, -0.0035311500000000 ]  - [   0.0014472800000000,  0.0035311500000000,  0.0035311500000000 ]  - [   0.0014264000000000,  0.0035521500000000, -0.0035521500000000 ]  - [   0.0014264000000000, -0.0035521500000000,  0.0035521500000000 ]  - [   0.0021372400000000,  0.0003471000000000,  0.0003471000000000 ]  - [   0.0001458100000000,  0.0007045900000000,  0.0001555300000000 ]  - [   0.0000279100000000,  0.0002645100000000, -0.0000557400000000 ]  - [   0.0001458100000000,  0.0001555300000000,  0.0007045900000000 ]  - [   0.0001975200000000,  0.0001469700000000, -0.0006650000000000 ]  - [  -0.0018757700000000,  0.0002618800000000,  0.0002618800000000 ]  - [   0.0021372400000000, -0.0003471000000000, -0.0003471000000000 ]  - [   0.0000279100000000, -0.0002645100000000,  0.0000557400000000 ]  - [   0.0001458100000000, -0.0007045900000000, -0.0001555300000000 ]  - [   0.0000279100000000,  0.0000557400000000, -0.0002645100000000 ]  - [   0.0000315200000000,  0.0000578900000000,  0.0002652500000000 ]  - [  -0.0018757700000000, -0.0002618800000000, -0.0002618800000000 ]  - [  -0.0018768300000000, -0.0002654900000000,  0.0002654900000000 ]  - [   0.0000315200000000, -0.0002652500000000, -0.0000578900000000 ]  - [   0.0001975200000000, -0.0006650000000000,  0.0001469700000000 ]  - [   0.0001975200000000, -0.0001469700000000,  0.0006650000000000 ]  - [   0.0001458100000000, -0.0001555300000000, -0.0007045900000000 ]  - [   0.0021434000000000, -0.0003417000000000,  0.0003417000000000 ]  - [  -0.0018768300000000,  0.0002654900000000, -0.0002654900000000 ]  - [   0.0001975200000000,  0.0006650000000000, -0.0001469700000000 ]  - [   0.0000315200000000,  0.0002652500000000,  0.0000578900000000 ]  - [   0.0000315200000000, -0.0000578900000000, -0.0002652500000000 ]  - [   0.0000279100000000, -0.0000557400000000,  0.0002645100000000 ]  - [   0.0021434000000000,  0.0003417000000000, -0.0003417000000000 ]- atom:    9  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0009215800000000,  0.0023024500000000, -0.0023024500000000 ]  - [   0.0009215800000000,  0.0023024500000000,  0.0023024500000000 ]  - [   0.0009215800000000, -0.0023024500000000,  0.0023024500000000 ]  - [   0.0009215800000000, -0.0023024500000000, -0.0023024500000000 ]  - [   0.0009399400000000, -0.0022819200000000, -0.0022819200000000 ]  - [   0.0009399400000000, -0.0022819200000000,  0.0022819200000000 ]  - [   0.0009399400000000,  0.0022819200000000,  0.0022819200000000 ]  - [   0.0009399400000000,  0.0022819200000000, -0.0022819200000000 ]  - [  -0.0309111700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009649900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010400700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010400700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0016767700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0016767700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0017348300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0238234600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003174700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0007227300000000,  0.0000000000000000, -0.0000098700000000 ]  - [   0.0007227300000000,  0.0000000000000000,  0.0000098700000000 ]  - [   0.0011387800000000, -0.0000044000000000,  0.0000000000000000 ]  - [  -0.0033255300000000, -0.0000129800000000,  0.0000000000000000 ]  - [   0.0002904000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003174700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011387800000000,  0.0000000000000000, -0.0000044000000000 ]  - [   0.0011387800000000,  0.0000000000000000,  0.0000044000000000 ]  - [   0.0007227300000000, -0.0000098700000000,  0.0000000000000000 ]  - [  -0.0007659100000000,  0.0000022500000000,  0.0000000000000000 ]  - [   0.0002904000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002363600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0007659100000000,  0.0000000000000000, -0.0000022500000000 ]  - [  -0.0007659100000000,  0.0000000000000000,  0.0000022500000000 ]  - [  -0.0007659100000000, -0.0000022500000000,  0.0000000000000000 ]  - [   0.0007227300000000,  0.0000098700000000,  0.0000000000000000 ]  - [  -0.0002357900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0038395200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0033255300000000,  0.0000000000000000,  0.0000129800000000 ]  - [  -0.0033255300000000,  0.0000000000000000, -0.0000129800000000 ]  - [  -0.0033255300000000,  0.0000129800000000,  0.0000000000000000 ]  - [   0.0011387800000000,  0.0000044000000000,  0.0000000000000000 ]  - [   0.0044818000000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   13  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0013760200000000, -0.0035494700000000, -0.0035494700000000 ]  - [   0.0013760200000000, -0.0035494700000000,  0.0035494700000000 ]  - [   0.0013760200000000,  0.0035494700000000,  0.0035494700000000 ]  - [   0.0013760200000000,  0.0035494700000000, -0.0035494700000000 ]  - [   0.0013879700000000,  0.0035337100000000, -0.0035337100000000 ]  - [   0.0013879700000000,  0.0035337100000000,  0.0035337100000000 ]  - [   0.0013879700000000, -0.0035337100000000,  0.0035337100000000 ]  - [   0.0013879700000000, -0.0035337100000000, -0.0035337100000000 ]  - [  -0.0016813100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0016813100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0017274900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0238117200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.1989471900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0030465600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0030842500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0030842500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0631369200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0125002500000000,  0.0000000000000000,  0.0002269600000000 ]  - [   0.0125002500000000,  0.0000000000000000, -0.0002269600000000 ]  - [   0.0125002500000000,  0.0002269600000000,  0.0000000000000000 ]  - [  -0.0017268300000000, -0.0000102800000000,  0.0000000000000000 ]  - [   0.0575066500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004329500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012503200000000,  0.0000000000000000,  0.0000117000000000 ]  - [   0.0012503200000000,  0.0000000000000000, -0.0000117000000000 ]  - [   0.0012503200000000,  0.0000117000000000,  0.0000000000000000 ]  - [  -0.0012879400000000, -0.0000128300000000,  0.0000000000000000 ]  - [   0.0004429000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004881600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0017268300000000,  0.0000000000000000,  0.0000102800000000 ]  - [  -0.0017268300000000,  0.0000000000000000, -0.0000102800000000 ]  - [  -0.0012879400000000,  0.0000128300000000,  0.0000000000000000 ]  - [   0.0012503200000000, -0.0000117000000000,  0.0000000000000000 ]  - [  -0.0004467900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004881600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0012879400000000,  0.0000000000000000,  0.0000128300000000 ]  - [  -0.0012879400000000,  0.0000000000000000, -0.0000128300000000 ]  - [  -0.0017268300000000,  0.0000102800000000,  0.0000000000000000 ]  - [   0.0125002500000000, -0.0002269600000000,  0.0000000000000000 ]  - [  -0.0004467900000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   17  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0003506000000000,  0.0001032800000000, -0.0007038200000000 ]  - [   0.0003506000000000,  0.0001032800000000,  0.0007038200000000 ]  - [  -0.0003381600000000,  0.0001454600000000, -0.0006680300000000 ]  - [  -0.0003381600000000,  0.0001454600000000,  0.0006680300000000 ]  - [  -0.0002658000000000, -0.0000201700000000,  0.0002645700000000 ]  - [  -0.0002658000000000, -0.0000201700000000, -0.0002645700000000 ]  - [   0.0002624200000000, -0.0000134500000000,  0.0002633000000000 ]  - [   0.0002624200000000, -0.0000134500000000, -0.0002633000000000 ]  - [   0.0000039400000000, -0.0033257700000000,  0.0000000000000000 ]  - [   0.0000033900000000,  0.0007239700000000,  0.0000000000000000 ]  - [  -0.0000029900000000, -0.0007659800000000,  0.0000000000000000 ]  - [  -0.0000364500000000,  0.0011407600000000,  0.0000000000000000 ]  - [   0.0001322700000000,  0.0125108300000000,  0.0000000000000000 ]  - [   0.0000065600000000, -0.0012822500000000,  0.0000000000000000 ]  - [  -0.0000022700000000,  0.0012588600000000,  0.0000000000000000 ]  - [  -0.0000068200000000, -0.0017230800000000,  0.0000000000000000 ]  - [  -0.0000738100000000, -0.0211243700000000,  0.0000000000000000 ]  - [   0.0000298500000000, -0.0031126400000000,  0.0000554700000000 ]  - [   0.0000298500000000, -0.0031126400000000, -0.0000554700000000 ]  - [   0.0093351800000000,  0.0080519200000000,  0.0000000000000000 ]  - [  -0.0007355600000000, -0.0000250700000000,  0.0000000000000000 ]  - [   0.0000163400000000, -0.0008842600000000,  0.0000000000000000 ]  - [  -0.0000142300000000,  0.0012585900000000,  0.0000000000000000 ]  - [  -0.0000013000000000,  0.0005682800000000,  0.0000105700000000 ]  - [  -0.0000013000000000,  0.0005682800000000, -0.0000105700000000 ]  - [  -0.0003523000000000,  0.0001643000000000,  0.0000000000000000 ]  - [   0.0003533000000000, -0.0001892600000000,  0.0000000000000000 ]  - [   0.0000138300000000,  0.0002284000000000,  0.0000000000000000 ]  - [  -0.0000094600000000, -0.0002369200000000,  0.0000000000000000 ]  - [   0.0000019300000000, -0.0004850300000000,  0.0000113700000000 ]  - [   0.0000019300000000, -0.0004850300000000, -0.0000113700000000 ]  - [  -0.0003476900000000, -0.0001548700000000,  0.0000000000000000 ]  - [   0.0003488600000000,  0.0001517000000000,  0.0000000000000000 ]  - [   0.0000114900000000, -0.0008432300000000,  0.0000000000000000 ]  - [  -0.0000062700000000,  0.0003525800000000,  0.0000000000000000 ]  - [   0.0000024800000000,  0.0005680900000000,  0.0000100600000000 ]  - [   0.0000024800000000,  0.0005680900000000, -0.0000100600000000 ]  - [   0.0007457200000000, -0.0000054100000000,  0.0000000000000000 ]  - [  -0.0094761300000000,  0.0080672700000000,  0.0000000000000000 ]  - [   0.0000090900000000,  0.0011436000000000,  0.0000000000000000 ]- atom:   17  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0020991000000000,  0.0001423500000000,  0.0001423500000000 ]  - [   0.0020991000000000,  0.0001423500000000, -0.0001423500000000 ]  - [   0.0020991000000000, -0.0001423500000000, -0.0001423500000000 ]  - [   0.0020991000000000, -0.0001423500000000,  0.0001423500000000 ]  - [  -0.0019277100000000,  0.0000619100000000, -0.0000619100000000 ]  - [  -0.0019277100000000,  0.0000619100000000,  0.0000619100000000 ]  - [  -0.0019277100000000, -0.0000619100000000,  0.0000619100000000 ]  - [  -0.0019277100000000, -0.0000619100000000, -0.0000619100000000 ]  - [   0.0002992100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002992100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002296500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0044121100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0574702000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004381100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004508700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004508700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.1071162800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0080421700000000,  0.0000000000000000,  0.0135582500000000 ]  - [   0.0080421700000000,  0.0000000000000000, -0.0135582500000000 ]  - [   0.0080421700000000,  0.0135582500000000,  0.0000000000000000 ]  - [  -0.0000223800000000, -0.0033884500000000,  0.0000000000000000 ]  - [   0.0127283200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0007056500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001673400000000,  0.0000000000000000, -0.0006172100000000 ]  - [  -0.0001673400000000,  0.0000000000000000,  0.0006172100000000 ]  - [  -0.0001673400000000, -0.0006172100000000,  0.0000000000000000 ]  - [   0.0001539300000000,  0.0006238200000000,  0.0000000000000000 ]  - [   0.0005893600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0017999900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000223800000000,  0.0000000000000000,  0.0033884500000000 ]  - [  -0.0000223800000000,  0.0000000000000000, -0.0033884500000000 ]  - [   0.0001539300000000, -0.0006238200000000,  0.0000000000000000 ]  - [  -0.0001673400000000,  0.0006172100000000,  0.0000000000000000 ]  - [  -0.0017971400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0017999900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001539300000000,  0.0000000000000000, -0.0006238200000000 ]  - [   0.0001539300000000,  0.0000000000000000,  0.0006238200000000 ]  - [  -0.0000223800000000,  0.0033884500000000,  0.0000000000000000 ]  - [   0.0080421700000000, -0.0135582500000000,  0.0000000000000000 ]  - [  -0.0017971400000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   17  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0020883100000000, -0.0001617500000000, -0.0001617500000000 ]  - [  -0.0020883100000000, -0.0001617500000000,  0.0001617500000000 ]  - [  -0.0020883100000000,  0.0001617500000000,  0.0001617500000000 ]  - [  -0.0020883100000000,  0.0001617500000000, -0.0001617500000000 ]  - [   0.0019236300000000, -0.0000506500000000,  0.0000506500000000 ]  - [   0.0019236300000000, -0.0000506500000000, -0.0000506500000000 ]  - [   0.0019236300000000,  0.0000506500000000, -0.0000506500000000 ]  - [   0.0019236300000000,  0.0000506500000000,  0.0000506500000000 ]  - [  -0.0003106900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003106900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002429300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0039068900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0631893000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004563900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004715800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004715800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.1123066800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0080759400000000,  0.0000000000000000, -0.0137706600000000 ]  - [  -0.0080759400000000,  0.0000000000000000,  0.0137706600000000 ]  - [  -0.0080759400000000, -0.0137706600000000,  0.0000000000000000 ]  - [   0.0000083900000000,  0.0033502500000000,  0.0000000000000000 ]  - [  -0.0125719400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006967900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001774100000000,  0.0000000000000000,  0.0006307000000000 ]  - [   0.0001774100000000,  0.0000000000000000, -0.0006307000000000 ]  - [   0.0001774100000000,  0.0006307000000000,  0.0000000000000000 ]  - [  -0.0001600200000000, -0.0006255400000000,  0.0000000000000000 ]  - [  -0.0005748800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0018045400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000083900000000,  0.0000000000000000, -0.0033502500000000 ]  - [   0.0000083900000000,  0.0000000000000000,  0.0033502500000000 ]  - [  -0.0001600200000000,  0.0006255400000000,  0.0000000000000000 ]  - [   0.0001774100000000, -0.0006307000000000,  0.0000000000000000 ]  - [   0.0017998300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0018045400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001600200000000,  0.0000000000000000,  0.0006255400000000 ]  - [  -0.0001600200000000,  0.0000000000000000, -0.0006255400000000 ]  - [   0.0000083900000000, -0.0033502500000000,  0.0000000000000000 ]  - [  -0.0080759400000000,  0.0137706600000000,  0.0000000000000000 ]  - [   0.0017998300000000,  0.0000000000000000,  0.0000000000000000 ]