# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0cb99e99-2f67-4373-89ee-d1d750e5f346/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 Rb2BrCl6F / Fm-3m (225) / materials id 989573](https://mdr.nims.go.jp/datasets/3017ee59-bdb7-4afa-bc7c-467790268cee)

## 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,     5.013908610000000,     5.013908610000000 ] # a  - [     5.013908610000000,     0.000000000000000,     5.013908610000000 ] # b  - [     5.013908610000000,     5.013908610000000,     0.000000000000000 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800  - symbol: Rb # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800  - symbol: Br # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Cl # 4    coordinates: [  0.258163500000000,  0.741836500000000,  0.741836500000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.258163500000000,  0.258163500000000,  0.741836500000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.741836500000000,  0.741836500000000,  0.258163500000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.258163500000000,  0.741836500000000,  0.258163500000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.741836500000000,  0.258163500000000,  0.741836500000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.741836500000000,  0.258163500000000,  0.258163500000000 ]    mass: 35.453000  - symbol: F  # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [    -0.099722599451209,     0.099722599451209,     0.099722599451209 ] # a*  - [     0.099722599451209,    -0.099722599451209,     0.099722599451209 ] # b*  - [     0.099722599451209,     0.099722599451209,    -0.099722599451209 ] # c*unit_cell:  lattice:  - [    10.027817219999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.027817219999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.027817219999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Br # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Cl # 13    coordinates: [  0.241836500000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.758163500000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.241836500000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.000000000000000,  0.258163500000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.500000000000000,  0.241836500000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.758163500000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.241836500000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.258163500000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.741836500000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 22    coordinates: [  0.000000000000000,  0.758163500000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 23    coordinates: [  0.500000000000000,  0.741836500000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 24    coordinates: [  0.758163500000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 25    coordinates: [  0.741836500000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.258163500000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.741836500000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 28    coordinates: [  0.500000000000000,  0.258163500000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 29    coordinates: [  0.000000000000000,  0.241836500000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 30    coordinates: [  0.258163500000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 31    coordinates: [  0.741836500000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.758163500000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.241836500000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 34    coordinates: [  0.500000000000000,  0.758163500000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 35    coordinates: [  0.000000000000000,  0.741836500000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 36    coordinates: [  0.258163500000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: F  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37supercell:  lattice:  - [    10.027817219999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.027817219999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.027817219999999 ] # c  points:  - symbol: Rb # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Rb # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 85.467800    reduced_to: 1  - symbol: Rb # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 85.467800    reduced_to: 2  - symbol: Br # 9    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Cl # 13    coordinates: [  0.241836500000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.758163500000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.241836500000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.000000000000000,  0.258163500000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.500000000000000,  0.241836500000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.758163500000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.241836500000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.258163500000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.741836500000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 22    coordinates: [  0.000000000000000,  0.758163500000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 23    coordinates: [  0.500000000000000,  0.741836500000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 24    coordinates: [  0.758163500000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 25    coordinates: [  0.741836500000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.258163500000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 27    coordinates: [  0.500000000000000,  0.500000000000000,  0.741836500000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 28    coordinates: [  0.500000000000000,  0.258163500000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 29    coordinates: [  0.000000000000000,  0.241836500000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 30    coordinates: [  0.258163500000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 31    coordinates: [  0.741836500000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.758163500000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.241836500000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 34    coordinates: [  0.500000000000000,  0.758163500000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 35    coordinates: [  0.000000000000000,  0.741836500000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 36    coordinates: [  0.258163500000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 18  - symbol: F  # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 18.998403    reduced_to: 37displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0094006800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009941800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006388300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009941800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009992200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0022804200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009992200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006428900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002551200000000, -0.0025791000000000, -0.0025791000000000 ]  - [   0.0002551200000000,  0.0025791000000000,  0.0025791000000000 ]  - [   0.0002415900000000,  0.0025885100000000, -0.0025885100000000 ]  - [   0.0002415900000000, -0.0025885100000000,  0.0025885100000000 ]  - [  -0.0007162700000000,  0.0002131600000000,  0.0002131600000000 ]  - [   0.0007749800000000, -0.0005238500000000,  0.0012467900000000 ]  - [   0.0000184400000000,  0.0001388900000000,  0.0001547200000000 ]  - [   0.0007749800000000,  0.0012467900000000, -0.0005238500000000 ]  - [   0.0008152100000000,  0.0006612200000000,  0.0005653600000000 ]  - [   0.0007017100000000,  0.0000798000000000,  0.0000798000000000 ]  - [  -0.0007162700000000, -0.0002131600000000, -0.0002131600000000 ]  - [   0.0000184400000000, -0.0001388900000000, -0.0001547200000000 ]  - [   0.0007749800000000,  0.0005238500000000, -0.0012467900000000 ]  - [   0.0000184400000000, -0.0001547200000000, -0.0001388900000000 ]  - [   0.0000196300000000, -0.0007413000000000,  0.0001391100000000 ]  - [   0.0007017100000000, -0.0000798000000000, -0.0000798000000000 ]  - [   0.0001196400000000, -0.0000797800000000,  0.0000797800000000 ]  - [   0.0000196300000000, -0.0001391100000000,  0.0007413000000000 ]  - [   0.0008152100000000,  0.0005653600000000,  0.0006612200000000 ]  - [   0.0008152100000000, -0.0006612200000000, -0.0005653600000000 ]  - [   0.0007749800000000, -0.0012467900000000,  0.0005238500000000 ]  - [  -0.0001230700000000, -0.0002146400000000,  0.0002146400000000 ]  - [   0.0001196400000000,  0.0000797800000000, -0.0000797800000000 ]  - [   0.0008152100000000, -0.0005653600000000, -0.0006612200000000 ]  - [   0.0000196300000000,  0.0001391100000000, -0.0007413000000000 ]  - [   0.0000196300000000,  0.0007413000000000, -0.0001391100000000 ]  - [   0.0000184400000000,  0.0001547200000000,  0.0001388900000000 ]  - [  -0.0001230700000000,  0.0002146400000000, -0.0002146400000000 ]  - [  -0.0000896900000000,  0.0002180700000000, -0.0002180700000000 ]  - [  -0.0000896900000000, -0.0002180700000000,  0.0002180700000000 ]  - [  -0.0000925000000000, -0.0002183300000000, -0.0002183300000000 ]  - [  -0.0000925000000000,  0.0002183300000000,  0.0002183300000000 ]- atom:    9  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0002470800000000, -0.0025882400000000, -0.0025882400000000 ]  - [   0.0002470800000000, -0.0025882400000000,  0.0025882400000000 ]  - [   0.0002470800000000,  0.0025882400000000,  0.0025882400000000 ]  - [   0.0002470800000000,  0.0025882400000000, -0.0025882400000000 ]  - [   0.0002493000000000,  0.0025801500000000, -0.0025801500000000 ]  - [   0.0002493000000000,  0.0025801500000000,  0.0025801500000000 ]  - [   0.0002493000000000, -0.0025801500000000,  0.0025801500000000 ]  - [   0.0002493000000000, -0.0025801500000000, -0.0025801500000000 ]  - [  -0.1567767100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0016009300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001036000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001036000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0631135400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0154933000000000,  0.0000000000000000,  0.0002090700000000 ]  - [   0.0154933000000000,  0.0000000000000000, -0.0002090700000000 ]  - [   0.0154933000000000,  0.0002090700000000,  0.0000000000000000 ]  - [  -0.0007195700000000, -0.0002533800000000,  0.0000000000000000 ]  - [   0.0617004500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0002220500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003835600000000,  0.0000000000000000,  0.0002942200000000 ]  - [   0.0003835600000000,  0.0000000000000000, -0.0002942200000000 ]  - [   0.0003835600000000,  0.0002942200000000,  0.0000000000000000 ]  - [  -0.0003463200000000, -0.0002863000000000,  0.0000000000000000 ]  - [   0.0007892800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005909000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0007195700000000,  0.0000000000000000,  0.0002533800000000 ]  - [  -0.0007195700000000,  0.0000000000000000, -0.0002533800000000 ]  - [  -0.0003463200000000,  0.0002863000000000,  0.0000000000000000 ]  - [   0.0003835600000000, -0.0002942200000000,  0.0000000000000000 ]  - [  -0.0000012500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005909000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003463200000000,  0.0000000000000000,  0.0002863000000000 ]  - [  -0.0003463200000000,  0.0000000000000000, -0.0002863000000000 ]  - [  -0.0007195700000000,  0.0002533800000000,  0.0000000000000000 ]  - [   0.0154933000000000, -0.0002090700000000,  0.0000000000000000 ]  - [  -0.0000012500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0020560800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0020560800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001722800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0233456700000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   13  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0002138900000000,  0.0007781500000000,  0.0005248800000000 ]  - [   0.0002138900000000,  0.0007781500000000, -0.0005248800000000 ]  - [  -0.0002134900000000,  0.0008117300000000,  0.0005639400000000 ]  - [  -0.0002134900000000,  0.0008117300000000, -0.0005639400000000 ]  - [  -0.0000795300000000,  0.0000149500000000,  0.0001418800000000 ]  - [  -0.0000795300000000,  0.0000149500000000, -0.0001418800000000 ]  - [   0.0000801500000000,  0.0000237500000000,  0.0001355500000000 ]  - [   0.0000801500000000,  0.0000237500000000, -0.0001355500000000 ]  - [   0.0000294900000000,  0.0154939800000000,  0.0000000000000000 ]  - [   0.0000040000000000, -0.0003461200000000,  0.0000000000000000 ]  - [  -0.0000013500000000,  0.0003832400000000,  0.0000000000000000 ]  - [   0.0000002900000000, -0.0007198100000000,  0.0000000000000000 ]  - [  -0.0003350200000000, -0.0197660300000000,  0.0000000000000000 ]  - [   0.0000007400000000, -0.0007270800000000,  0.0003007700000000 ]  - [   0.0000007400000000, -0.0007270800000000, -0.0003007700000000 ]  - [   0.0056742400000000,  0.0009063400000000,  0.0000000000000000 ]  - [  -0.0008724000000000,  0.0007871400000000,  0.0000000000000000 ]  - [   0.0002584900000000, -0.0010131800000000,  0.0000000000000000 ]  - [  -0.0002962200000000,  0.0002672300000000,  0.0000000000000000 ]  - [  -0.0000009100000000,  0.0000970000000000,  0.0002941000000000 ]  - [  -0.0000009100000000,  0.0000970000000000, -0.0002941000000000 ]  - [  -0.0000626200000000,  0.0004168600000000,  0.0000000000000000 ]  - [   0.0000624500000000, -0.0004230800000000,  0.0000000000000000 ]  - [   0.0002933300000000,  0.0000400100000000,  0.0000000000000000 ]  - [  -0.0002941900000000, -0.0000391500000000,  0.0000000000000000 ]  - [  -0.0000009600000000, -0.0001737400000000,  0.0002931900000000 ]  - [  -0.0000009600000000, -0.0001737400000000, -0.0002931900000000 ]  - [  -0.0000611100000000,  0.0001662800000000,  0.0000000000000000 ]  - [   0.0000607500000000, -0.0001745600000000,  0.0000000000000000 ]  - [   0.0002962600000000, -0.0001568000000000,  0.0000000000000000 ]  - [  -0.0002931800000000,  0.0001801700000000,  0.0000000000000000 ]  - [   0.0000006100000000,  0.0000970400000000,  0.0002943400000000 ]  - [   0.0000006100000000,  0.0000970400000000, -0.0002943400000000 ]  - [   0.0008837200000000,  0.0013878800000000,  0.0000000000000000 ]  - [  -0.0058025100000000,  0.0003840800000000,  0.0000000000000000 ]  - [   0.0002941100000000,  0.0001536700000000,  0.0000000000000000 ]  - [   0.0000027000000000, -0.0007267000000000,  0.0000000000000000 ]  - [   0.0000008400000000,  0.0000357300000000,  0.0000000000000000 ]  - [  -0.0000005000000000, -0.0000394700000000,  0.0000000000000000 ]  - [   0.0001574500000000,  0.0009586600000000,  0.0000000000000000 ]- atom:   13  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0004197800000000,  0.0009439300000000,  0.0009439300000000 ]  - [  -0.0004197800000000,  0.0009439300000000, -0.0009439300000000 ]  - [  -0.0004197800000000, -0.0009439300000000, -0.0009439300000000 ]  - [  -0.0004197800000000, -0.0009439300000000,  0.0009439300000000 ]  - [   0.0004136000000000, -0.0004361600000000,  0.0004361600000000 ]  - [   0.0004136000000000, -0.0004361600000000, -0.0004361600000000 ]  - [   0.0004136000000000,  0.0004361600000000, -0.0004361600000000 ]  - [   0.0004136000000000,  0.0004361600000000,  0.0004361600000000 ]  - [   0.0615409000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004983900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002874900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0002874900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0704365600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006386200000000,  0.0000000000000000,  0.0031243000000000 ]  - [   0.0006386200000000,  0.0000000000000000, -0.0031243000000000 ]  - [   0.0006386200000000,  0.0031243000000000,  0.0000000000000000 ]  - [   0.0010913000000000, -0.0043071800000000,  0.0000000000000000 ]  - [  -0.0058287500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006358000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001264000000000,  0.0000000000000000,  0.0001784800000000 ]  - [  -0.0001264000000000,  0.0000000000000000, -0.0001784800000000 ]  - [  -0.0001264000000000,  0.0001784800000000,  0.0000000000000000 ]  - [   0.0001188600000000, -0.0001797700000000,  0.0000000000000000 ]  - [   0.0002999600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003479100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0010913000000000,  0.0000000000000000,  0.0043071800000000 ]  - [   0.0010913000000000,  0.0000000000000000, -0.0043071800000000 ]  - [   0.0001188600000000,  0.0001797700000000,  0.0000000000000000 ]  - [  -0.0001264000000000, -0.0001784800000000,  0.0000000000000000 ]  - [   0.0001418900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003479100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001188600000000,  0.0000000000000000,  0.0001797700000000 ]  - [   0.0001188600000000,  0.0000000000000000, -0.0001797700000000 ]  - [   0.0010913000000000,  0.0043071800000000,  0.0000000000000000 ]  - [   0.0006386200000000, -0.0031243000000000,  0.0000000000000000 ]  - [   0.0001418900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001219100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001219100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000548400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0071034700000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   13  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0004203700000000, -0.0009650600000000, -0.0009650600000000 ]  - [   0.0004203700000000, -0.0009650600000000,  0.0009650600000000 ]  - [   0.0004203700000000,  0.0009650600000000,  0.0009650600000000 ]  - [   0.0004203700000000,  0.0009650600000000, -0.0009650600000000 ]  - [  -0.0004090300000000,  0.0004594900000000, -0.0004594900000000 ]  - [  -0.0004090300000000,  0.0004594900000000,  0.0004594900000000 ]  - [  -0.0004090300000000, -0.0004594900000000,  0.0004594900000000 ]  - [  -0.0004090300000000, -0.0004594900000000, -0.0004594900000000 ]  - [  -0.0632837900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0005153600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003069800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003069800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0720205500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006517800000000,  0.0000000000000000, -0.0025986400000000 ]  - [  -0.0006517800000000,  0.0000000000000000,  0.0025986400000000 ]  - [  -0.0006517800000000, -0.0025986400000000,  0.0000000000000000 ]  - [  -0.0010839000000000,  0.0037135000000000,  0.0000000000000000 ]  - [   0.0063049700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000752500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001304900000000,  0.0000000000000000,  0.0003845700000000 ]  - [   0.0001304900000000,  0.0000000000000000, -0.0003845700000000 ]  - [   0.0001304900000000,  0.0003845700000000,  0.0000000000000000 ]  - [  -0.0001232500000000, -0.0003854000000000,  0.0000000000000000 ]  - [   0.0002717200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009166600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0010839000000000,  0.0000000000000000, -0.0037135000000000 ]  - [  -0.0010839000000000,  0.0000000000000000,  0.0037135000000000 ]  - [  -0.0001232500000000,  0.0003854000000000,  0.0000000000000000 ]  - [   0.0001304900000000, -0.0003845700000000,  0.0000000000000000 ]  - [   0.0004105800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0009166600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001232500000000,  0.0000000000000000,  0.0003854000000000 ]  - [  -0.0001232500000000,  0.0000000000000000, -0.0003854000000000 ]  - [  -0.0010839000000000, -0.0037135000000000,  0.0000000000000000 ]  - [  -0.0006517800000000,  0.0025986400000000,  0.0000000000000000 ]  - [   0.0004105800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001209900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001209900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000569700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0074217400000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   37  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0000688400000000,  0.0002115700000000, -0.0002115700000000 ]  - [  -0.0000688400000000,  0.0002115700000000,  0.0002115700000000 ]  - [  -0.0000688400000000, -0.0002115700000000,  0.0002115700000000 ]  - [  -0.0000688400000000, -0.0002115700000000, -0.0002115700000000 ]  - [  -0.0001137300000000, -0.0002251400000000, -0.0002251400000000 ]  - [  -0.0001137300000000, -0.0002251400000000,  0.0002251400000000 ]  - [  -0.0001137300000000,  0.0002251400000000,  0.0002251400000000 ]  - [  -0.0001137300000000,  0.0002251400000000, -0.0002251400000000 ]  - [  -0.0020566300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0020566300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001738500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0233425600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001506500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000356700000000,  0.0000000000000000,  0.0002809300000000 ]  - [   0.0000356700000000,  0.0000000000000000, -0.0002809300000000 ]  - [   0.0009591500000000,  0.0003542000000000,  0.0000000000000000 ]  - [  -0.0007265000000000, -0.0003126700000000,  0.0000000000000000 ]  - [   0.0003926700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001506500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0009591500000000,  0.0000000000000000,  0.0003542000000000 ]  - [   0.0009591500000000,  0.0000000000000000, -0.0003542000000000 ]  - [   0.0000356700000000,  0.0002809300000000,  0.0000000000000000 ]  - [  -0.0000394800000000, -0.0002835900000000,  0.0000000000000000 ]  - [   0.0003926700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0003484900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000394800000000,  0.0000000000000000,  0.0002835900000000 ]  - [  -0.0000394800000000,  0.0000000000000000, -0.0002835900000000 ]  - [  -0.0000394800000000,  0.0002835900000000,  0.0000000000000000 ]  - [   0.0000356700000000, -0.0002809300000000,  0.0000000000000000 ]  - [   0.0002371700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0072623800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0007265000000000,  0.0000000000000000,  0.0003126700000000 ]  - [  -0.0007265000000000,  0.0000000000000000, -0.0003126700000000 ]  - [  -0.0007265000000000,  0.0003126700000000,  0.0000000000000000 ]  - [   0.0009591500000000, -0.0003542000000000,  0.0000000000000000 ]  - [   0.0072735000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0119115700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000100200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001433600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001433600000000,  0.0000000000000000,  0.0000000000000000 ]