# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f422de4f-0317-427f-a411-4a1bc7f7a79e/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 K2H6Pt / Fm-3m (225) / materials id 643279](https://mdr.nims.go.jp/datasets/39d8b257-6941-4312-8916-98662a40aeb6)

## 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,     3.992588705000000,     3.992588705000000 ] # a  - [     3.992588705000000,     0.000000000000000,     3.992588705000000 ] # b  - [     3.992588705000000,     3.992588705000000,     0.000000000000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: H  # 3    coordinates: [  0.206203850000000,  0.793796150000000,  0.793796150000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.793796150000000,  0.206203850000000,  0.793796150000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.206203850000000,  0.206203850000000,  0.793796150000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.793796150000000,  0.206203850000000,  0.206203850000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.206203850000000,  0.793796150000000,  0.206203850000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.793796150000000,  0.793796150000000,  0.206203850000000 ]    mass: 1.007940  - symbol: Pt # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000  reciprocal_lattice: # without 2pi  - [    -0.125232032884790,     0.125232032884790,     0.125232032884790 ] # a*  - [     0.125232032884790,    -0.125232032884790,     0.125232032884790 ] # b*  - [     0.125232032884790,     0.125232032884790,    -0.125232032884790 ] # c*unit_cell:  lattice:  - [     7.985177410000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.985177410000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.985177410000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: H  # 9    coordinates: [  0.293796150000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.500000000000000,  0.293796150000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.706203850000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.706203850000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.206203850000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.293796150000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.293796150000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 16    coordinates: [  0.500000000000000,  0.793796150000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.206203850000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 18    coordinates: [  0.706203850000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 19    coordinates: [  0.000000000000000,  0.706203850000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.793796150000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 21    coordinates: [  0.793796150000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.000000000000000,  0.293796150000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.206203850000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.206203850000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.500000000000000,  0.206203850000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.793796150000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.793796150000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 28    coordinates: [  0.000000000000000,  0.793796150000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.706203850000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 30    coordinates: [  0.206203850000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 31    coordinates: [  0.500000000000000,  0.706203850000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.293796150000000 ]    mass: 1.007940    reduced_to: 14  - symbol: Pt # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 33supercell:  lattice:  - [     7.985177410000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.985177410000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.985177410000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 5    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: H  # 9    coordinates: [  0.293796150000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.500000000000000,  0.293796150000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.706203850000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.706203850000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.206203850000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.293796150000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.293796150000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 16    coordinates: [  0.500000000000000,  0.793796150000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.206203850000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 18    coordinates: [  0.706203850000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 19    coordinates: [  0.000000000000000,  0.706203850000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.793796150000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 21    coordinates: [  0.793796150000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.000000000000000,  0.293796150000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.206203850000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.206203850000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.500000000000000,  0.206203850000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 26    coordinates: [  0.500000000000000,  0.500000000000000,  0.793796150000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 27    coordinates: [  0.793796150000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 28    coordinates: [  0.000000000000000,  0.793796150000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.706203850000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 30    coordinates: [  0.206203850000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 31    coordinates: [  0.500000000000000,  0.706203850000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.293796150000000 ]    mass: 1.007940    reduced_to: 14  - symbol: Pt # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 33displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0223067900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0017452100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0011091300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0017452100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012936700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0061189900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012936700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0011361000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000959300000000,  0.0002389900000000, -0.0002389900000000 ]  - [   0.0012018700000000, -0.0006285700000000, -0.0014584100000000 ]  - [   0.0000498200000000, -0.0002250700000000,  0.0013257000000000 ]  - [   0.0003667100000000,  0.0001907700000000, -0.0001907700000000 ]  - [   0.0011736700000000,  0.0002091900000000,  0.0014189800000000 ]  - [   0.0011736700000000, -0.0014189800000000, -0.0002091900000000 ]  - [  -0.0000959300000000, -0.0002389900000000,  0.0002389900000000 ]  - [   0.0000460500000000,  0.0004717700000000,  0.0002254600000000 ]  - [   0.0011736700000000,  0.0014189800000000,  0.0002091900000000 ]  - [   0.0003667100000000, -0.0001907700000000,  0.0001907700000000 ]  - [   0.0000498200000000,  0.0013257000000000, -0.0002250700000000 ]  - [   0.0000498200000000,  0.0002250700000000, -0.0013257000000000 ]  - [  -0.0004952400000000, -0.0001898200000000, -0.0001898200000000 ]  - [   0.0011736700000000, -0.0002091900000000, -0.0014189800000000 ]  - [   0.0012018700000000,  0.0014584100000000,  0.0006285700000000 ]  - [   0.0007566600000000, -0.0002470400000000, -0.0002470400000000 ]  - [   0.0012018700000000,  0.0006285700000000,  0.0014584100000000 ]  - [   0.0000460500000000,  0.0002254600000000,  0.0004717700000000 ]  - [  -0.0004952400000000,  0.0001898200000000,  0.0001898200000000 ]  - [   0.0000498200000000, -0.0013257000000000,  0.0002250700000000 ]  - [   0.0000460500000000, -0.0002254600000000, -0.0004717700000000 ]  - [   0.0007566600000000,  0.0002470400000000,  0.0002470400000000 ]  - [   0.0000460500000000, -0.0004717700000000, -0.0002254600000000 ]  - [   0.0012018700000000, -0.0014584100000000, -0.0006285700000000 ]  - [   0.0015027900000000,  0.0018460000000000,  0.0018460000000000 ]  - [   0.0015027900000000, -0.0018460000000000, -0.0018460000000000 ]  - [   0.0015541300000000, -0.0018889000000000,  0.0018889000000000 ]  - [   0.0015541300000000,  0.0018889000000000, -0.0018889000000000 ]- atom:    9  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [   0.0002353900000000,  0.0011754300000000, -0.0014179400000000 ]  - [   0.0002353900000000,  0.0011754300000000,  0.0014179400000000 ]  - [  -0.0002507600000000,  0.0012004400000000, -0.0014594500000000 ]  - [  -0.0002507600000000,  0.0012004400000000,  0.0014594500000000 ]  - [  -0.0001873500000000,  0.0000444400000000,  0.0002203700000000 ]  - [  -0.0001873500000000,  0.0000444400000000, -0.0002203700000000 ]  - [   0.0001932400000000,  0.0000517500000000,  0.0002299300000000 ]  - [   0.0001932400000000,  0.0000517500000000, -0.0002299300000000 ]  - [  -0.0000875200000000, -0.0203689600000000,  0.0000000000000000 ]  - [  -0.0044014000000000, -0.0012991900000000,  0.0000000000000000 ]  - [   0.0000003200000000,  0.0000086700000000,  0.0004265300000000 ]  - [   0.0003582900000000, -0.0059636500000000,  0.0000000000000000 ]  - [  -0.0000158900000000,  0.0003260700000000,  0.0000000000000000 ]  - [   0.0000003200000000,  0.0000086700000000, -0.0004265300000000 ]  - [  -0.0004246900000000,  0.0000162300000000,  0.0000000000000000 ]  - [  -0.0000004400000000, -0.0004778100000000,  0.0000000000000000 ]  - [   0.0000003100000000,  0.0000022400000000,  0.0004265600000000 ]  - [   0.0004278900000000,  0.0000053100000000,  0.0000000000000000 ]  - [   0.0000008100000000,  0.0004479600000000,  0.0000000000000000 ]  - [   0.0000003100000000,  0.0000022400000000, -0.0004265600000000 ]  - [  -0.0004279000000000, -0.0000012600000000,  0.0000000000000000 ]  - [  -0.0000001700000000, -0.0004048700000000,  0.0000000000000000 ]  - [  -0.0000007000000000, -0.0007526500000000,  0.0004261300000000 ]  - [   0.0004252900000000, -0.0000009700000000,  0.0000000000000000 ]  - [   0.0000005500000000,  0.0003749300000000,  0.0000000000000000 ]  - [  -0.0000007000000000, -0.0007526500000000, -0.0004261300000000 ]  - [  -0.0004280700000000,  0.0000016700000000,  0.0000000000000000 ]  - [   0.0000173800000000, -0.0005274700000000,  0.0000000000000000 ]  - [   0.0000000500000000,  0.0000022500000000,  0.0004268300000000 ]  - [   0.0004253800000000,  0.0000040000000000,  0.0000000000000000 ]  - [   0.0044397100000000, -0.0004542800000000,  0.0000000000000000 ]  - [   0.0000000500000000,  0.0000022500000000, -0.0004268300000000 ]  - [  -0.0000034600000000, -0.0000209600000000,  0.0000000000000000 ]  - [  -0.0000046700000000,  0.0000515200000000,  0.0000000000000000 ]  - [   0.0000017700000000, -0.0000701600000000,  0.0000000000000000 ]  - [  -0.0002838800000000,  0.0248967300000000,  0.0000000000000000 ]- atom:    9  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0003241000000000, -0.0002107100000000,  0.0002107100000000 ]  - [   0.0003241000000000, -0.0002107100000000, -0.0002107100000000 ]  - [   0.0003241000000000,  0.0002107100000000, -0.0002107100000000 ]  - [   0.0003241000000000,  0.0002107100000000,  0.0002107100000000 ]  - [  -0.0000579400000000,  0.0008995700000000,  0.0008995700000000 ]  - [  -0.0000579400000000,  0.0008995700000000, -0.0008995700000000 ]  - [  -0.0000579400000000, -0.0008995700000000, -0.0008995700000000 ]  - [  -0.0000579400000000, -0.0008995700000000,  0.0008995700000000 ]  - [  -0.1431633500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0008946300000000, -0.0005950600000000,  0.0000000000000000 ]  - [  -0.0001000100000000,  0.0000000000000000,  0.0003609000000000 ]  - [   0.0257848100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001000100000000,  0.0003609000000000,  0.0000000000000000 ]  - [  -0.0001000100000000,  0.0000000000000000, -0.0003609000000000 ]  - [  -0.0007530300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000220600000000, -0.0004186500000000,  0.0000000000000000 ]  - [  -0.0000509700000000,  0.0000000000000000,  0.0004188700000000 ]  - [   0.0001089400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000509700000000,  0.0004188700000000,  0.0000000000000000 ]  - [  -0.0000509700000000,  0.0000000000000000, -0.0004188700000000 ]  - [  -0.0000316700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000509700000000, -0.0004188700000000,  0.0000000000000000 ]  - [  -0.0008946300000000,  0.0000000000000000,  0.0005950600000000 ]  - [   0.0007859900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000220600000000,  0.0004186500000000,  0.0000000000000000 ]  - [  -0.0008946300000000,  0.0000000000000000, -0.0005950600000000 ]  - [  -0.0000316700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001000100000000, -0.0003609000000000,  0.0000000000000000 ]  - [   0.0000220600000000,  0.0000000000000000,  0.0004186500000000 ]  - [   0.0007859900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0008946300000000,  0.0005950600000000,  0.0000000000000000 ]  - [   0.0000220600000000,  0.0000000000000000, -0.0004186500000000 ]  - [   0.0012026000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0012026000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004244000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.1175626800000000,  0.0000000000000000,  0.0000000000000000 ]- atom:    9  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0003368100000000,  0.0002087900000000, -0.0002087900000000 ]  - [  -0.0003368100000000,  0.0002087900000000,  0.0002087900000000 ]  - [  -0.0003368100000000, -0.0002087900000000,  0.0002087900000000 ]  - [  -0.0003368100000000, -0.0002087900000000, -0.0002087900000000 ]  - [   0.0000702400000000, -0.0008979300000000, -0.0008979300000000 ]  - [   0.0000702400000000, -0.0008979300000000,  0.0008979300000000 ]  - [   0.0000702400000000,  0.0008979300000000,  0.0008979300000000 ]  - [   0.0000702400000000,  0.0008979300000000, -0.0008979300000000 ]  - [   0.1358174300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0008591600000000, -0.0002737300000000,  0.0000000000000000 ]  - [   0.0001013100000000,  0.0000000000000000,  0.0004919100000000 ]  - [  -0.0245658500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001013100000000,  0.0004919100000000,  0.0000000000000000 ]  - [   0.0001013100000000,  0.0000000000000000, -0.0004919100000000 ]  - [  -0.0000969400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000212700000000, -0.0004332200000000,  0.0000000000000000 ]  - [   0.0000517500000000,  0.0000000000000000,  0.0004334700000000 ]  - [   0.0007431600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000517500000000,  0.0004334700000000,  0.0000000000000000 ]  - [   0.0000517500000000,  0.0000000000000000, -0.0004334700000000 ]  - [  -0.0008192000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000517500000000, -0.0004334700000000,  0.0000000000000000 ]  - [   0.0008591600000000,  0.0000000000000000,  0.0002737300000000 ]  - [   0.0000678800000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000212700000000,  0.0004332200000000,  0.0000000000000000 ]  - [   0.0008591600000000,  0.0000000000000000, -0.0002737300000000 ]  - [  -0.0008192000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0001013100000000, -0.0004919100000000,  0.0000000000000000 ]  - [  -0.0000212700000000,  0.0000000000000000,  0.0004332200000000 ]  - [   0.0000678800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0008591600000000,  0.0002737300000000,  0.0000000000000000 ]  - [  -0.0000212700000000,  0.0000000000000000, -0.0004332200000000 ]  - [  -0.0012077600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0012077600000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004218000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.1112989500000000,  0.0000000000000000,  0.0000000000000000 ]- atom:   33  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0015742000000000,  0.0019094600000000,  0.0019094600000000 ]  - [   0.0015742000000000,  0.0019094600000000, -0.0019094600000000 ]  - [   0.0015742000000000, -0.0019094600000000, -0.0019094600000000 ]  - [   0.0015742000000000, -0.0019094600000000,  0.0019094600000000 ]  - [   0.0014817100000000, -0.0018265700000000,  0.0018265700000000 ]  - [   0.0014817100000000, -0.0018265700000000, -0.0018265700000000 ]  - [   0.0014817100000000,  0.0018265700000000, -0.0018265700000000 ]  - [   0.0014817100000000,  0.0018265700000000,  0.0018265700000000 ]  - [   0.0007757200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000207100000000, -0.0004268600000000,  0.0000000000000000 ]  - [   0.0000511600000000,  0.0000000000000000,  0.0004280000000000 ]  - [   0.0016320500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0248964100000000,  0.0001419200000000,  0.0000000000000000 ]  - [   0.0000511600000000,  0.0000000000000000, -0.0004280000000000 ]  - [   0.0007757200000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000699600000000, -0.0004266700000000,  0.0000000000000000 ]  - [   0.0248964100000000,  0.0000000000000000,  0.0001419200000000 ]  - [   0.0016320500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000511600000000,  0.0004280000000000,  0.0000000000000000 ]  - [   0.0248964100000000,  0.0000000000000000, -0.0001419200000000 ]  - [  -0.0008505400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000511600000000, -0.0004280000000000,  0.0000000000000000 ]  - [  -0.0000699600000000,  0.0000000000000000,  0.0004266700000000 ]  - [   0.0000015100000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000699600000000,  0.0004266700000000,  0.0000000000000000 ]  - [  -0.0000699600000000,  0.0000000000000000, -0.0004266700000000 ]  - [   0.1108288300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0248964100000000, -0.0001419200000000,  0.0000000000000000 ]  - [  -0.0000207100000000,  0.0000000000000000,  0.0004268600000000 ]  - [   0.1180320500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000207100000000,  0.0004268600000000,  0.0000000000000000 ]  - [  -0.0000207100000000,  0.0000000000000000, -0.0004268600000000 ]  - [  -0.3441362400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0010399800000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003488200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003488200000000,  0.0000000000000000,  0.0000000000000000 ]