# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/116ada0c-4bd7-42c5-b70b-cda6695c6daa/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 KRb2BiF6 / Fm-3m (225) / materials id 554941](https://mdr.nims.go.jp/datasets/021221ff-a1d7-4c34-b691-d04bb458efb7)

## 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,     4.772231975000000,     4.772231975000000 ] # a  - [     4.772231975000000,     0.000000000000000,     4.772231975000000 ] # b  - [     4.772231975000000,     4.772231975000000,     0.000000000000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Bi # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400  - symbol: F  # 5    coordinates: [  0.764726560000000,  0.764726560000000,  0.235273440000000 ]    mass: 18.998403  - symbol: F  # 6    coordinates: [  0.764726560000000,  0.235273440000000,  0.764726560000000 ]    mass: 18.998403  - symbol: F  # 7    coordinates: [  0.235273440000000,  0.764726560000000,  0.235273440000000 ]    mass: 18.998403  - symbol: F  # 8    coordinates: [  0.235273440000000,  0.235273440000000,  0.764726560000000 ]    mass: 18.998403  - symbol: F  # 9    coordinates: [  0.235273440000000,  0.764726560000000,  0.764726560000000 ]    mass: 18.998403  - symbol: F  # 10    coordinates: [  0.764726560000000,  0.235273440000000,  0.235273440000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [    -0.104772777731535,     0.104772777731535,     0.104772777731535 ] # a*  - [     0.104772777731535,    -0.104772777731535,     0.104772777731535 ] # b*  - [     0.104772777731535,     0.104772777731535,    -0.104772777731535 ] # c*unit_cell:  lattice:  - [     9.544463950000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.544463950000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.544463950000001 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: K  # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: Bi # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.264726560000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.500000000000000,  0.264726560000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.500000000000000,  0.735273440000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.735273440000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.764726560000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.235273440000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.764726560000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 24    coordinates: [  0.500000000000000,  0.764726560000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 25    coordinates: [  0.500000000000000,  0.235273440000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.235273440000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 27    coordinates: [  0.764726560000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 28    coordinates: [  0.235273440000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.764726560000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 30    coordinates: [  0.000000000000000,  0.264726560000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 31    coordinates: [  0.000000000000000,  0.735273440000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.235273440000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 33    coordinates: [  0.264726560000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 34    coordinates: [  0.735273440000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.264726560000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 36    coordinates: [  0.000000000000000,  0.764726560000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 37    coordinates: [  0.000000000000000,  0.235273440000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.735273440000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 39    coordinates: [  0.264726560000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 40    coordinates: [  0.735273440000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22supercell:  lattice:  - [     9.544463950000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.544463950000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.544463950000001 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: K  # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: Bi # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: F  # 17    coordinates: [  0.500000000000000,  0.000000000000000,  0.264726560000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.500000000000000,  0.264726560000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.500000000000000,  0.735273440000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.735273440000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.764726560000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.235273440000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.764726560000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 24    coordinates: [  0.500000000000000,  0.764726560000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 25    coordinates: [  0.500000000000000,  0.235273440000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.235273440000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 27    coordinates: [  0.764726560000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 28    coordinates: [  0.235273440000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.764726560000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 30    coordinates: [  0.000000000000000,  0.264726560000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 31    coordinates: [  0.000000000000000,  0.735273440000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 32    coordinates: [  0.000000000000000,  0.000000000000000,  0.235273440000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 33    coordinates: [  0.264726560000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 34    coordinates: [  0.735273440000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.264726560000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 36    coordinates: [  0.000000000000000,  0.764726560000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 37    coordinates: [  0.000000000000000,  0.235273440000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.735273440000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 39    coordinates: [  0.264726560000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 40    coordinates: [  0.735273440000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 22displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0037737300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0007416100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0007402000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0039163400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012944800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0014412300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012944800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0014412300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005843300000000, -0.0013181200000000, -0.0013181200000000 ]  - [   0.0005843300000000,  0.0013181200000000,  0.0013181200000000 ]  - [   0.0005926200000000,  0.0013134300000000, -0.0013134300000000 ]  - [   0.0005926200000000, -0.0013134300000000,  0.0013134300000000 ]  - [   0.0011976100000000,  0.0040578300000000,  0.0040578300000000 ]  - [   0.0011976100000000, -0.0040578300000000, -0.0040578300000000 ]  - [   0.0011779900000000, -0.0040835100000000,  0.0040835100000000 ]  - [   0.0011779900000000,  0.0040835100000000, -0.0040835100000000 ]  - [  -0.0010758700000000,  0.0021234200000000, -0.0013880700000000 ]  - [  -0.0010758700000000, -0.0013880700000000,  0.0021234200000000 ]  - [   0.0000108000000000, -0.0008183000000000,  0.0001512800000000 ]  - [   0.0000108000000000,  0.0001512800000000, -0.0008183000000000 ]  - [  -0.0015219400000000, -0.0000059500000000, -0.0000059500000000 ]  - [   0.0019394500000000, -0.0001045300000000, -0.0001045300000000 ]  - [   0.0000108000000000, -0.0001512800000000,  0.0008183000000000 ]  - [   0.0000108000000000,  0.0008183000000000, -0.0001512800000000 ]  - [  -0.0010758700000000,  0.0013880700000000, -0.0021234200000000 ]  - [  -0.0010758700000000, -0.0021234200000000,  0.0013880700000000 ]  - [  -0.0015219400000000,  0.0000059500000000,  0.0000059500000000 ]  - [   0.0019394500000000,  0.0001045300000000,  0.0001045300000000 ]  - [   0.0000077900000000, -0.0001515800000000, -0.0008101800000000 ]  - [  -0.0010995900000000,  0.0013689400000000,  0.0021256400000000 ]  - [   0.0000077900000000,  0.0008101800000000,  0.0001515800000000 ]  - [  -0.0010995900000000, -0.0021256400000000, -0.0013689400000000 ]  - [   0.0019374500000000,  0.0000928700000000, -0.0000928700000000 ]  - [  -0.0015190400000000,  0.0000073300000000, -0.0000073300000000 ]  - [  -0.0010995900000000,  0.0021256400000000,  0.0013689400000000 ]  - [   0.0000077900000000, -0.0008101800000000, -0.0001515800000000 ]  - [  -0.0010995900000000, -0.0013689400000000, -0.0021256400000000 ]  - [   0.0000077900000000,  0.0001515800000000,  0.0008101800000000 ]  - [   0.0019374500000000, -0.0000928700000000,  0.0000928700000000 ]  - [  -0.0015190400000000, -0.0000073300000000,  0.0000073300000000 ]- atom:    9  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0005939300000000, -0.0013117800000000, -0.0013117800000000 ]  - [   0.0005844400000000, -0.0013199300000000, -0.0013199300000000 ]  - [   0.0005939300000000,  0.0013117800000000,  0.0013117800000000 ]  - [   0.0005844400000000,  0.0013199300000000,  0.0013199300000000 ]  - [   0.0005844400000000,  0.0013199300000000, -0.0013199300000000 ]  - [   0.0005939300000000,  0.0013117800000000, -0.0013117800000000 ]  - [   0.0005844400000000, -0.0013199300000000,  0.0013199300000000 ]  - [   0.0005939300000000, -0.0013117800000000,  0.0013117800000000 ]  - [  -0.0498106800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004073700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005529600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005529600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0166728200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012934300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0018629300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0018629300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011856300000000,  0.0000000000000000, -0.0000359200000000 ]  - [   0.0011856300000000, -0.0000359200000000,  0.0000000000000000 ]  - [   0.0011856300000000,  0.0000359200000000,  0.0000000000000000 ]  - [   0.0011856300000000,  0.0000000000000000,  0.0000359200000000 ]  - [   0.0150648800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0139044500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004253600000000,  0.0000000000000000, -0.0000047500000000 ]  - [   0.0004253600000000, -0.0000047500000000,  0.0000000000000000 ]  - [   0.0004253600000000,  0.0000047500000000,  0.0000000000000000 ]  - [   0.0004253600000000,  0.0000000000000000,  0.0000047500000000 ]  - [  -0.0003788800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003739200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0012051800000000,  0.0000000000000000,  0.0000019500000000 ]  - [  -0.0004258300000000,  0.0000012300000000,  0.0000000000000000 ]  - [  -0.0004258300000000, -0.0000012300000000,  0.0000000000000000 ]  - [  -0.0012051800000000,  0.0000000000000000, -0.0000019500000000 ]  - [   0.0005001400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005107700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004258300000000,  0.0000000000000000,  0.0000012300000000 ]  - [  -0.0012051800000000,  0.0000019500000000,  0.0000000000000000 ]  - [  -0.0012051800000000, -0.0000019500000000,  0.0000000000000000 ]  - [  -0.0004258300000000,  0.0000000000000000, -0.0000012300000000 ]  - [   0.0005001400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005107700000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   13  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0011754100000000,  0.0040796100000000,  0.0040796100000000 ]  - [   0.0011985400000000,  0.0040615600000000,  0.0040615600000000 ]  - [   0.0011754100000000, -0.0040796100000000, -0.0040796100000000 ]  - [   0.0011985400000000, -0.0040615600000000, -0.0040615600000000 ]  - [   0.0011985400000000, -0.0040615600000000,  0.0040615600000000 ]  - [   0.0011754100000000, -0.0040796100000000,  0.0040796100000000 ]  - [   0.0011985400000000,  0.0040615600000000, -0.0040615600000000 ]  - [   0.0011754100000000,  0.0040796100000000, -0.0040796100000000 ]  - [   0.0166779000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012877200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0018597400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0018597400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.1757400200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0039200000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0052062500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0052062500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0038477600000000,  0.0000000000000000, -0.0000082800000000 ]  - [  -0.0038477600000000, -0.0000082800000000,  0.0000000000000000 ]  - [  -0.0038477600000000,  0.0000082800000000,  0.0000000000000000 ]  - [  -0.0038477600000000,  0.0000000000000000,  0.0000082800000000 ]  - [   0.0600643300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0643184900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0012885400000000,  0.0000000000000000,  0.0000046600000000 ]  - [  -0.0012885400000000,  0.0000046600000000,  0.0000000000000000 ]  - [  -0.0012885400000000, -0.0000046600000000,  0.0000000000000000 ]  - [  -0.0012885400000000,  0.0000000000000000, -0.0000046600000000 ]  - [   0.0011869600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011901100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0101448900000000,  0.0000000000000000,  0.0001817500000000 ]  - [   0.0012687500000000,  0.0000072400000000,  0.0000000000000000 ]  - [   0.0012687500000000, -0.0000072400000000,  0.0000000000000000 ]  - [   0.0101448900000000,  0.0000000000000000, -0.0001817500000000 ]  - [  -0.0015787800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0016030400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012687500000000,  0.0000000000000000,  0.0000072400000000 ]  - [   0.0101448900000000,  0.0001817500000000,  0.0000000000000000 ]  - [   0.0101448900000000, -0.0001817500000000,  0.0000000000000000 ]  - [   0.0012687500000000,  0.0000000000000000, -0.0000072400000000 ]  - [  -0.0015787800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0016030400000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   17  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0010958600000000,  0.0021217300000000, -0.0000992000000000 ]  - [   0.0000137200000000,  0.0001493400000000, -0.0000055000000000 ]  - [   0.0000034200000000, -0.0001537400000000,  0.0000078000000000 ]  - [  -0.0010801900000000, -0.0021271400000000,  0.0000983500000000 ]  - [   0.0000137200000000, -0.0001493400000000, -0.0000055000000000 ]  - [  -0.0010958600000000, -0.0021217300000000, -0.0000992000000000 ]  - [  -0.0010801900000000,  0.0021271400000000,  0.0000983500000000 ]  - [   0.0000034200000000,  0.0001537400000000,  0.0000078000000000 ]  - [   0.0011847500000000,  0.0000000000000000,  0.0000549800000000 ]  - [   0.0004250300000000,  0.0000000000000000, -0.0000016200000000 ]  - [  -0.0012057500000000,  0.0000000000000000, -0.0000036500000000 ]  - [  -0.0004269600000000,  0.0000000000000000,  0.0000022400000000 ]  - [  -0.0038516300000000,  0.0000000000000000,  0.0000115200000000 ]  - [  -0.0012924500000000,  0.0000000000000000, -0.0000051400000000 ]  - [   0.0101451700000000,  0.0000000000000000, -0.0001446200000000 ]  - [   0.0012668400000000,  0.0000000000000000,  0.0000028700000000 ]  - [  -0.0025188000000000,  0.0000000000000000,  0.0000957300000000 ]  - [  -0.0007519900000000, -0.0000013200000000, -0.0000011400000000 ]  - [  -0.0007519900000000,  0.0000013200000000, -0.0000011400000000 ]  - [   0.0011287700000000,  0.0000000000000000, -0.0000849500000000 ]  - [   0.0019779700000000,  0.0000000000000000, -0.0016173700000000 ]  - [   0.0019744800000000,  0.0000000000000000,  0.0015983700000000 ]  - [  -0.0001277600000000,  0.0000000000000000,  0.0000012700000000 ]  - [  -0.0005517500000000,  0.0000226000000000,  0.0000085600000000 ]  - [  -0.0005517500000000, -0.0000226000000000,  0.0000085600000000 ]  - [  -0.0006738300000000,  0.0000000000000000, -0.0000019800000000 ]  - [   0.0003771900000000,  0.0000000000000000,  0.0002873600000000 ]  - [   0.0003767500000000,  0.0000000000000000, -0.0002832400000000 ]  - [   0.0003143400000000,  0.0000000000000000, -0.0000006400000000 ]  - [   0.0004854500000000,  0.0000035700000000,  0.0000020900000000 ]  - [   0.0004854500000000, -0.0000035700000000,  0.0000020900000000 ]  - [   0.0014802000000000,  0.0000000000000000, -0.0000059100000000 ]  - [  -0.0028532900000000,  0.0000000000000000, -0.0039392700000000 ]  - [  -0.0028749000000000,  0.0000000000000000,  0.0040166600000000 ]  - [   0.0007896400000000,  0.0000000000000000,  0.0000047400000000 ]  - [   0.0004854500000000,  0.0000016800000000, -0.0000018300000000 ]  - [   0.0004854500000000, -0.0000016800000000, -0.0000018300000000 ]  - [   0.0001266100000000,  0.0000000000000000, -0.0000017300000000 ]  - [  -0.0003742900000000,  0.0000000000000000,  0.0002833700000000 ]  - [  -0.0003845800000000,  0.0000000000000000, -0.0002872300000000 ]- atom:   17  displacement:    [   0.0000000000000000,  0.0000000000000000,  0.0100000000000000 ]  forces:  - [  -0.0013901400000000,  0.0013901400000000,  0.0019316800000000 ]  - [  -0.0008228900000000,  0.0008228900000000, -0.0015173000000000 ]  - [   0.0008228900000000,  0.0008228900000000, -0.0015173000000000 ]  - [   0.0013901400000000,  0.0013901400000000,  0.0019316800000000 ]  - [  -0.0008228900000000, -0.0008228900000000, -0.0015173000000000 ]  - [  -0.0013901400000000, -0.0013901400000000,  0.0019316800000000 ]  - [   0.0013901400000000, -0.0013901400000000,  0.0019316800000000 ]  - [   0.0008228900000000, -0.0008228900000000, -0.0015173000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0138964000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0005091100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0005091100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0003789900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0016070500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0012029100000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0642041400000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0016070500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.1053316900000000 ]  - [   0.0000000000000000, -0.0026200900000000,  0.0019878200000000 ]  - [   0.0000000000000000,  0.0026200900000000,  0.0019878200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0294698400000000 ]  - [  -0.0026200900000000,  0.0000000000000000,  0.0019878200000000 ]  - [   0.0026200900000000,  0.0000000000000000,  0.0019878200000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0017137700000000 ]  - [   0.0000000000000000, -0.0068536400000000, -0.0028942100000000 ]  - [   0.0000000000000000,  0.0068536400000000, -0.0028942100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0008173700000000 ]  - [   0.0004241600000000,  0.0000000000000000, -0.0003804800000000 ]  - [  -0.0004241600000000,  0.0000000000000000, -0.0003804800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0017137700000000 ]  - [   0.0000000000000000,  0.0004241600000000, -0.0003804800000000 ]  - [   0.0000000000000000, -0.0004241600000000, -0.0003804800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0008173700000000 ]  - [  -0.0068536400000000,  0.0000000000000000, -0.0028942100000000 ]  - [   0.0068536400000000,  0.0000000000000000, -0.0028942100000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0007983000000000 ]  - [   0.0000000000000000,  0.0004201500000000,  0.0003832700000000 ]  - [   0.0000000000000000, -0.0004201500000000,  0.0003832700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0000956200000000 ]  - [   0.0004201500000000,  0.0000000000000000,  0.0003832700000000 ]  - [  -0.0004201500000000,  0.0000000000000000,  0.0003832700000000 ]- atom:   17  displacement:    [   0.0000000000000000,  0.0000000000000000, -0.0100000000000000 ]  forces:  - [   0.0013624600000000, -0.0013624600000000, -0.0019401000000000 ]  - [   0.0008083000000000, -0.0008083000000000,  0.0015238200000000 ]  - [  -0.0008083000000000, -0.0008083000000000,  0.0015238200000000 ]  - [  -0.0013624600000000, -0.0013624600000000, -0.0019401000000000 ]  - [   0.0008083000000000,  0.0008083000000000,  0.0015238200000000 ]  - [   0.0013624600000000,  0.0013624600000000, -0.0019401000000000 ]  - [  -0.0013624600000000,  0.0013624600000000, -0.0019401000000000 ]  - [  -0.0008083000000000,  0.0008083000000000,  0.0015238200000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0150538800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0004942000000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0004942000000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0003758700000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0015727600000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0011629900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0601656500000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0015727600000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.1022486100000000 ]  - [   0.0000000000000000,  0.0026493600000000, -0.0019654500000000 ]  - [   0.0000000000000000, -0.0026493600000000, -0.0019654500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0291662900000000 ]  - [   0.0026493600000000,  0.0000000000000000, -0.0019654500000000 ]  - [  -0.0026493600000000,  0.0000000000000000, -0.0019654500000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0017004400000000 ]  - [   0.0000000000000000,  0.0068228600000000,  0.0028299800000000 ]  - [   0.0000000000000000, -0.0068228600000000,  0.0028299800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0008359500000000 ]  - [  -0.0004233200000000,  0.0000000000000000,  0.0003763800000000 ]  - [   0.0004233200000000,  0.0000000000000000,  0.0003763800000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0017004400000000 ]  - [   0.0000000000000000, -0.0004233200000000,  0.0003763800000000 ]  - [   0.0000000000000000,  0.0004233200000000,  0.0003763800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0008359500000000 ]  - [   0.0068228600000000,  0.0000000000000000,  0.0028299800000000 ]  - [  -0.0068228600000000,  0.0000000000000000,  0.0028299800000000 ]  - [   0.0000000000000000,  0.0000000000000000,  0.0007919000000000 ]  - [   0.0000000000000000, -0.0004239200000000, -0.0003712900000000 ]  - [   0.0000000000000000,  0.0004239200000000, -0.0003712900000000 ]  - [   0.0000000000000000,  0.0000000000000000, -0.0001090800000000 ]  - [  -0.0004239200000000,  0.0000000000000000, -0.0003712900000000 ]  - [   0.0004239200000000,  0.0000000000000000, -0.0003712900000000 ]