# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3ebd1c3d-42f2-4543-a9bd-c104f8b76919/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 Hf(BH4)4 / P-43m (215) / materials id 28040](https://mdr.nims.go.jp/datasets/f59e6824-53be-429d-9b8f-6b44bbd83c65) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P-43m" number: 215 Hall_symbol: "P -4 2 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.679503660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.679503660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.679503660000000 ] # c points: - symbol: H # 1 coordinates: [ 0.737801340000000, 0.737801340000000, 0.014029400000000 ] mass: 1.007940 - symbol: H # 2 coordinates: [ 0.262198660000000, 0.985970600000000, 0.737801340000000 ] mass: 1.007940 - symbol: H # 3 coordinates: [ 0.985970600000000, 0.262198660000000, 0.737801340000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.262198660000000, 0.014029400000000, 0.262198660000000 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.014029400000000, 0.262198660000000, 0.262198660000000 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.351890280000000, 0.351890280000000, 0.351890280000000 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.648109720000000, 0.351890280000000, 0.648109720000000 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.648109720000000, 0.648109720000000, 0.351890280000000 ] mass: 1.007940 - symbol: H # 9 coordinates: [ 0.351890280000000, 0.648109720000000, 0.648109720000000 ] mass: 1.007940 - symbol: H # 10 coordinates: [ 0.262198660000000, 0.262198660000000, 0.014029400000000 ] mass: 1.007940 - symbol: H # 11 coordinates: [ 0.737801340000000, 0.014029400000000, 0.737801340000000 ] mass: 1.007940 - symbol: H # 12 coordinates: [ 0.737801340000000, 0.985970600000000, 0.262198660000000 ] mass: 1.007940 - symbol: H # 13 coordinates: [ 0.985970600000000, 0.737801340000000, 0.262198660000000 ] mass: 1.007940 - symbol: H # 14 coordinates: [ 0.014029400000000, 0.737801340000000, 0.737801340000000 ] mass: 1.007940 - symbol: H # 15 coordinates: [ 0.262198660000000, 0.737801340000000, 0.985970600000000 ] mass: 1.007940 - symbol: H # 16 coordinates: [ 0.737801340000000, 0.262198660000000, 0.985970600000000 ] mass: 1.007940 - symbol: B # 17 coordinates: [ 0.230156650000000, 0.769843350000000, 0.769843350000000 ] mass: 10.811000 - symbol: B # 18 coordinates: [ 0.769843350000000, 0.769843350000000, 0.230156650000000 ] mass: 10.811000 - symbol: B # 19 coordinates: [ 0.769843350000000, 0.230156650000000, 0.769843350000000 ] mass: 10.811000 - symbol: B # 20 coordinates: [ 0.230156650000000, 0.230156650000000, 0.230156650000000 ] mass: 10.811000 - symbol: Hf # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reciprocal_lattice: # without 2pi - [ 0.176071723844967, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.176071723844967, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.176071723844967 ] # c*unit_cell: lattice: - [ 5.679503660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.679503660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.679503660000000 ] # c points: - symbol: H # 1 coordinates: [ 0.737801340000000, 0.737801340000000, 0.014029400000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.262198660000000, 0.985970600000000, 0.737801340000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.985970600000000, 0.262198660000000, 0.737801340000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.262198660000000, 0.014029400000000, 0.262198660000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.014029400000000, 0.262198660000000, 0.262198660000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.351890280000000, 0.351890280000000, 0.351890280000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.648109720000000, 0.351890280000000, 0.648109720000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.648109720000000, 0.648109720000000, 0.351890280000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.351890280000000, 0.648109720000000, 0.648109720000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.262198660000000, 0.262198660000000, 0.014029400000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.737801340000000, 0.014029400000000, 0.737801340000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.737801340000000, 0.985970600000000, 0.262198660000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.985970600000000, 0.737801340000000, 0.262198660000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.014029400000000, 0.737801340000000, 0.737801340000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.262198660000000, 0.737801340000000, 0.985970600000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.737801340000000, 0.262198660000000, 0.985970600000000 ] mass: 1.007940 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.230156650000000, 0.769843350000000, 0.769843350000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.769843350000000, 0.769843350000000, 0.230156650000000 ] mass: 10.811000 reduced_to: 18 - symbol: B # 19 coordinates: [ 0.769843350000000, 0.230156650000000, 0.769843350000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.230156650000000, 0.230156650000000, 0.230156650000000 ] mass: 10.811000 reduced_to: 20 - symbol: Hf # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 21supercell: lattice: - [ 5.679503660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.679503660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.679503660000000 ] # c points: - symbol: H # 1 coordinates: [ 0.737801340000000, 0.737801340000000, 0.014029400000000 ] mass: 1.007940 reduced_to: 1 - symbol: H # 2 coordinates: [ 0.262198660000000, 0.985970600000000, 0.737801340000000 ] mass: 1.007940 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.985970600000000, 0.262198660000000, 0.737801340000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.262198660000000, 0.014029400000000, 0.262198660000000 ] mass: 1.007940 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.014029400000000, 0.262198660000000, 0.262198660000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.351890280000000, 0.351890280000000, 0.351890280000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.648109720000000, 0.351890280000000, 0.648109720000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.648109720000000, 0.648109720000000, 0.351890280000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.351890280000000, 0.648109720000000, 0.648109720000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.262198660000000, 0.262198660000000, 0.014029400000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.737801340000000, 0.014029400000000, 0.737801340000000 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.737801340000000, 0.985970600000000, 0.262198660000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.985970600000000, 0.737801340000000, 0.262198660000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.014029400000000, 0.737801340000000, 0.737801340000000 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.262198660000000, 0.737801340000000, 0.985970600000000 ] mass: 1.007940 reduced_to: 15 - symbol: H # 16 coordinates: [ 0.737801340000000, 0.262198660000000, 0.985970600000000 ] mass: 1.007940 reduced_to: 16 - symbol: B # 17 coordinates: [ 0.230156650000000, 0.769843350000000, 0.769843350000000 ] mass: 10.811000 reduced_to: 17 - symbol: B # 18 coordinates: [ 0.769843350000000, 0.769843350000000, 0.230156650000000 ] mass: 10.811000 reduced_to: 18 - symbol: B # 19 coordinates: [ 0.769843350000000, 0.230156650000000, 0.769843350000000 ] mass: 10.811000 reduced_to: 19 - symbol: B # 20 coordinates: [ 0.230156650000000, 0.230156650000000, 0.230156650000000 ] mass: 10.811000 reduced_to: 20 - symbol: Hf # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 178.490000 reduced_to: 21born_effective_charge:- # 1 (H) - [ -0.125158840000000, -0.135661340000000, 0.183767150000000 ] - [ -0.135661340000000, -0.125158840000000, 0.183767150000000 ] - [ 0.052418090000000, 0.052418090000000, -0.298791100000000 ]- # 2 (H) - [ -0.125158840000000, 0.183767150000000, 0.135661340000000 ] - [ 0.052418090000000, -0.298791100000000, -0.052418090000000 ] - [ 0.135661340000000, -0.183767150000000, -0.125158840000000 ]- # 3 (H) - [ -0.298791100000000, 0.052418090000000, -0.052418090000000 ] - [ 0.183767150000000, -0.125158840000000, 0.135661340000000 ] - [ -0.183767150000000, 0.135661340000000, -0.125158840000000 ]- # 4 (H) - [ -0.125158840000000, -0.183767150000000, -0.135661340000000 ] - [ -0.052418090000000, -0.298791100000000, -0.052418090000000 ] - [ -0.135661340000000, -0.183767150000000, -0.125158840000000 ]- # 5 (H) - [ -0.298791100000000, -0.052418090000000, -0.052418090000000 ] - [ -0.183767150000000, -0.125158840000000, -0.135661340000000 ] - [ -0.183767150000000, -0.135661340000000, -0.125158840000000 ]- # 6 (H) - [ -0.057803780000000, -0.070200790000000, -0.070200790000000 ] - [ -0.070200790000000, -0.057803780000000, -0.070200790000000 ] - [ -0.070200790000000, -0.070200790000000, -0.057803780000000 ]- # 7 (H) - [ -0.057803780000000, 0.070200790000000, -0.070200790000000 ] - [ 0.070200790000000, -0.057803780000000, 0.070200790000000 ] - [ -0.070200790000000, 0.070200790000000, -0.057803780000000 ]- # 8 (H) - [ -0.057803780000000, -0.070200790000000, 0.070200790000000 ] - [ -0.070200790000000, -0.057803780000000, 0.070200790000000 ] - [ 0.070200790000000, 0.070200790000000, -0.057803780000000 ]- # 9 (H) - [ -0.057803780000000, 0.070200790000000, 0.070200790000000 ] - [ 0.070200790000000, -0.057803780000000, -0.070200790000000 ] - [ 0.070200790000000, -0.070200790000000, -0.057803780000000 ]- # 10 (H) - [ -0.125158840000000, -0.135661340000000, -0.183767150000000 ] - [ -0.135661340000000, -0.125158840000000, -0.183767150000000 ] - [ -0.052418090000000, -0.052418090000000, -0.298791100000000 ]- # 11 (H) - [ -0.125158840000000, 0.183767150000000, -0.135661340000000 ] - [ 0.052418090000000, -0.298791100000000, 0.052418090000000 ] - [ -0.135661340000000, 0.183767150000000, -0.125158840000000 ]- # 12 (H) - [ -0.125158840000000, -0.183767150000000, 0.135661340000000 ] - [ -0.052418090000000, -0.298791100000000, 0.052418090000000 ] - [ 0.135661340000000, 0.183767150000000, -0.125158840000000 ]- # 13 (H) - [ -0.298791100000000, -0.052418090000000, 0.052418090000000 ] - [ -0.183767150000000, -0.125158840000000, 0.135661340000000 ] - [ 0.183767150000000, 0.135661340000000, -0.125158840000000 ]- # 14 (H) - [ -0.298791100000000, 0.052418090000000, 0.052418090000000 ] - [ 0.183767150000000, -0.125158840000000, -0.135661340000000 ] - [ 0.183767150000000, -0.135661340000000, -0.125158840000000 ]- # 15 (H) - [ -0.125158840000000, 0.135661340000000, 0.183767150000000 ] - [ 0.135661340000000, -0.125158840000000, -0.183767150000000 ] - [ 0.052418090000000, -0.052418090000000, -0.298791100000000 ]- # 16 (H) - [ -0.125158840000000, 0.135661340000000, -0.183767150000000 ] - [ 0.135661340000000, -0.125158840000000, 0.183767150000000 ] - [ -0.052418090000000, 0.052418090000000, -0.298791100000000 ]- # 17 (B) - [ -0.067415380000000, -0.033666490000000, -0.033666490000000 ] - [ -0.033666490000000, -0.067415380000000, 0.033666490000000 ] - [ -0.033666490000000, 0.033666490000000, -0.067415380000000 ]- # 18 (B) - [ -0.067415380000000, 0.033666490000000, -0.033666490000000 ] - [ 0.033666490000000, -0.067415380000000, -0.033666490000000 ] - [ -0.033666490000000, -0.033666490000000, -0.067415380000000 ]- # 19 (B) - [ -0.067415380000000, -0.033666490000000, 0.033666490000000 ] - [ -0.033666490000000, -0.067415380000000, -0.033666490000000 ] - [ 0.033666490000000, -0.033666490000000, -0.067415380000000 ]- # 20 (B) - [ -0.067415380000000, 0.033666490000000, 0.033666490000000 ] - [ 0.033666490000000, -0.067415380000000, 0.033666490000000 ] - [ 0.033666490000000, 0.033666490000000, -0.067415380000000 ]- # 21 (Hf) - [ 2.697311730000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.697311730000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.697311730000000 ]dielectric_constant: - [ 2.804586640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.804586640000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.804586640000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0412941100000000, -0.0149184400000000, -0.0240266300000000 ] - [ -0.0001058800000000, 0.0001799400000000, 0.0000076200000000 ] - [ -0.0000111400000000, 0.0004821400000000, -0.0003064000000000 ] - [ -0.0001071200000000, 0.0002608200000000, 0.0004877500000000 ] - [ -0.0006502000000000, -0.0000051800000000, 0.0003121000000000 ] - [ 0.0002263000000000, 0.0000439500000000, 0.0007358600000000 ] - [ -0.0004013800000000, 0.0001766200000000, -0.0003051300000000 ] - [ -0.0025432700000000, -0.0029233900000000, -0.0083508500000000 ] - [ 0.0000434000000000, -0.0003882100000000, -0.0002638200000000 ] - [ 0.0010589900000000, 0.0024433200000000, 0.0012570300000000 ] - [ -0.0003999200000000, -0.0006449700000000, 0.0002472200000000 ] - [ -0.0010095700000000, -0.0018882400000000, -0.0049843800000000 ] - [ 0.0057056600000000, 0.0049394500000000, 0.0135974000000000 ] - [ 0.0000887400000000, 0.0002428800000000, -0.0008452500000000 ] - [ 0.0004429300000000, -0.0002235300000000, 0.0003623700000000 ] - [ -0.0004219100000000, 0.0002216700000000, 0.0000489200000000 ] - [ 0.0009479900000000, 0.0001324900000000, -0.0000128500000000 ] - [ 0.0247636200000000, 0.0066570100000000, 0.0201979000000000 ] - [ 0.0002188800000000, 0.0004956300000000, -0.0001963100000000 ] - [ 0.0017464700000000, 0.0008402600000000, -0.0024093200000000 ] - [ 0.0117015100000000, 0.0038757900000000, 0.0044467700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0410540300000000, 0.0142682400000000, 0.0242404500000000 ] - [ 0.0004127000000000, 0.0003519900000000, -0.0003043800000000 ] - [ 0.0005530800000000, -0.0001798900000000, 0.0000095700000000 ] - [ 0.0004114400000000, -0.0007908700000000, -0.0001744000000000 ] - [ 0.0001136800000000, 0.0003065900000000, -0.0000041200000000 ] - [ 0.0003931300000000, 0.0005722100000000, -0.0001064000000000 ] - [ -0.0002173300000000, 0.0004459100000000, -0.0003142800000000 ] - [ 0.0019412200000000, 0.0022650100000000, 0.0089680000000000 ] - [ 0.0005749900000000, -0.0002362700000000, -0.0003557000000000 ] - [ -0.0007237400000000, -0.0021023600000000, -0.0017549200000000 ] - [ 0.0000989400000000, 0.0001044200000000, -0.0005386800000000 ] - [ 0.0007237900000000, 0.0024015800000000, 0.0052228500000000 ] - [ -0.0051223600000000, -0.0052675900000000, -0.0131720900000000 ] - [ -0.0006269700000000, -0.0005430400000000, 0.0005365700000000 ] - [ -0.0001415700000000, -0.0000845900000000, 0.0001753800000000 ] - [ 0.0001177500000000, 0.0000825800000000, 0.0004869700000000 ] - [ -0.0009533700000000, -0.0001059300000000, 0.0000180200000000 ] - [ -0.0252440700000000, -0.0067244200000000, -0.0209603900000000 ] - [ -0.0002064000000000, -0.0005219200000000, 0.0002110300000000 ] - [ -0.0017279700000000, -0.0008327100000000, 0.0023631700000000 ] - [ -0.0114310000000000, -0.0034089400000000, -0.0045466700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0250174100000000, -0.0250174100000000, -0.1686603400000000 ] - [ -0.0003714500000000, 0.0000615800000000, -0.0005320300000000 ] - [ 0.0000615800000000, -0.0003714500000000, -0.0005320300000000 ] - [ 0.0000675900000000, -0.0000614900000000, -0.0001311000000000 ] - [ -0.0000614900000000, 0.0000675900000000, -0.0001311000000000 ] - [ 0.0006629400000000, 0.0006629400000000, -0.0005833200000000 ] - [ -0.0001319200000000, 0.0002058400000000, -0.0002003100000000 ] - [ 0.0016413000000000, 0.0016413000000000, 0.0060390700000000 ] - [ 0.0002058400000000, -0.0001319200000000, -0.0002003100000000 ] - [ -0.0013596800000000, -0.0013596800000000, -0.0032690000000000 ] - [ -0.0005257800000000, -0.0011840900000000, 0.0002039500000000 ] - [ 0.0019760300000000, 0.0012461100000000, 0.0055441800000000 ] - [ 0.0012461100000000, 0.0019760300000000, 0.0055441800000000 ] - [ -0.0011840900000000, -0.0005257800000000, 0.0002039500000000 ] - [ 0.0002450300000000, 0.0000668600000000, 0.0004390500000000 ] - [ 0.0000668600000000, 0.0002450300000000, 0.0004390500000000 ] - [ -0.0006130400000000, -0.0010336800000000, 0.0007578100000000 ] - [ 0.0240495300000000, 0.0240495300000000, 0.1408612800000000 ] - [ -0.0010336800000000, -0.0006130400000000, 0.0007578100000000 ] - [ -0.0022903000000000, -0.0022903000000000, 0.0015382500000000 ] - [ 0.0023660500000000, 0.0023660500000000, 0.0119109900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0232916700000000, 0.0232916700000000, 0.1603195700000000 ] - [ 0.0006797200000000, 0.0004753500000000, 0.0002312200000000 ] - [ 0.0004753500000000, 0.0006797200000000, 0.0002312200000000 ] - [ 0.0002388500000000, -0.0004757000000000, 0.0004331900000000 ] - [ -0.0004757000000000, 0.0002388500000000, 0.0004331900000000 ] - [ -0.0000420900000000, -0.0000420900000000, 0.0012054800000000 ] - [ -0.0004894000000000, 0.0004136100000000, -0.0004205500000000 ] - [ -0.0022312600000000, -0.0022312600000000, -0.0053710500000000 ] - [ 0.0004136100000000, -0.0004894000000000, -0.0004205500000000 ] - [ 0.0016517900000000, 0.0016517900000000, 0.0027329200000000 ] - [ 0.0002232000000000, 0.0006522900000000, -0.0005118200000000 ] - [ -0.0023133300000000, -0.0007497900000000, -0.0052844800000000 ] - [ -0.0007497900000000, -0.0023133300000000, -0.0052844800000000 ] - [ 0.0006522900000000, 0.0002232000000000, -0.0005118200000000 ] - [ 0.0000573200000000, -0.0003717900000000, 0.0000949600000000 ] - [ -0.0003717900000000, 0.0000573200000000, 0.0000949600000000 ] - [ 0.0006222000000000, 0.0010630400000000, -0.0007439900000000 ] - [ -0.0225545900000000, -0.0225545900000000, -0.1329331200000000 ] - [ 0.0010630400000000, 0.0006222000000000, -0.0007439900000000 ] - [ 0.0022733300000000, 0.0022733300000000, -0.0015249500000000 ] - [ -0.0024144100000000, -0.0024144100000000, -0.0120259100000000 ]- atom: 6 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0002346500000000, -0.0004152700000000, 0.0000847700000000 ] - [ 0.0000619800000000, 0.0004465600000000, -0.0000767000000000 ] - [ 0.0003770800000000, 0.0001576200000000, -0.0001978700000000 ] - [ -0.0020639600000000, -0.0021647400000000, -0.0024054300000000 ] - [ 0.0053967800000000, 0.0087661400000000, 0.0087661400000000 ] - [ -0.0896654700000000, -0.0687985200000000, -0.0687985200000000 ] - [ -0.0002519500000000, 0.0005122400000000, -0.0000574900000000 ] - [ -0.0002519500000000, -0.0000574900000000, 0.0005122400000000 ] - [ -0.0000022800000000, -0.0005115400000000, -0.0005115400000000 ] - [ -0.0020639600000000, -0.0024054300000000, -0.0021647400000000 ] - [ -0.0002346500000000, 0.0000847700000000, -0.0004152700000000 ] - [ -0.0004166400000000, 0.0003711600000000, 0.0002880000000000 ] - [ 0.0003770800000000, -0.0001978700000000, 0.0001576200000000 ] - [ -0.0011557100000000, 0.0002669000000000, 0.0002669000000000 ] - [ 0.0000619800000000, -0.0000767000000000, 0.0004465600000000 ] - [ -0.0004166400000000, 0.0002880000000000, 0.0003711600000000 ] - [ 0.0003445400000000, 0.0006158200000000, 0.0006158200000000 ] - [ 0.0004484200000000, 0.0001731200000000, -0.0001736400000000 ] - [ 0.0004484200000000, -0.0001736400000000, 0.0001731200000000 ] - [ 0.0876927800000000, 0.0657255300000000, 0.0657255300000000 ] - [ 0.0015488400000000, -0.0026066700000000, -0.0026066700000000 ]- atom: 6 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000683400000000, 0.0001129000000000, -0.0006204900000000 ] - [ 0.0002446300000000, 0.0000897000000000, -0.0002292600000000 ] - [ 0.0001568500000000, 0.0001476600000000, -0.0001065200000000 ] - [ 0.0024195300000000, 0.0017069500000000, 0.0027826900000000 ] - [ -0.0060144600000000, -0.0085542500000000, -0.0085542500000000 ] - [ 0.0907192700000000, 0.0716014900000000, 0.0716014900000000 ] - [ -0.0003716000000000, 0.0001106700000000, -0.0005646800000000 ] - [ -0.0003716000000000, -0.0005646800000000, 0.0001106700000000 ] - [ 0.0006242500000000, -0.0001110200000000, -0.0001110200000000 ] - [ 0.0024195300000000, 0.0027826900000000, 0.0017069500000000 ] - [ -0.0000683400000000, -0.0006204900000000, 0.0001129000000000 ] - [ 0.0001140800000000, 0.0001631700000000, 0.0000178300000000 ] - [ 0.0001568500000000, -0.0001065200000000, 0.0001476600000000 ] - [ 0.0006322000000000, -0.0005755200000000, -0.0005755200000000 ] - [ 0.0002446300000000, -0.0002292600000000, 0.0000897000000000 ] - [ 0.0001140800000000, 0.0000178300000000, 0.0001631700000000 ] - [ -0.0003565500000000, -0.0006047800000000, -0.0006047800000000 ] - [ -0.0004191700000000, -0.0001459400000000, 0.0001563900000000 ] - [ -0.0004191700000000, 0.0001563900000000, -0.0001459400000000 ] - [ -0.0881369900000000, -0.0679517300000000, -0.0679517300000000 ] - [ -0.0016197000000000, 0.0025747500000000, 0.0025747500000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0008030400000000, 0.0003516300000000, -0.0008803400000000 ] - [ 0.0248947600000000, 0.0230342200000000, -0.0068970000000000 ] - [ 0.0010178000000000, 0.0001345400000000, 0.0000480200000000 ] - [ 0.0003660500000000, 0.0007681400000000, 0.0002706300000000 ] - [ 0.0012801700000000, 0.0025373500000000, 0.0025373500000000 ] - [ 0.0006686800000000, 0.0001441600000000, 0.0001441600000000 ] - [ 0.0001220900000000, 0.0001522200000000, 0.0002968600000000 ] - [ 0.0001220900000000, 0.0002968600000000, 0.0001522200000000 ] - [ 0.0883991100000000, -0.0683166000000000, -0.0683166000000000 ] - [ 0.0003660500000000, 0.0002706300000000, 0.0007681400000000 ] - [ 0.0008030400000000, -0.0008803400000000, 0.0003516300000000 ] - [ 0.0015768500000000, 0.0025450500000000, -0.0006765900000000 ] - [ 0.0010178000000000, 0.0000480200000000, 0.0001345400000000 ] - [ 0.1324268500000000, 0.0198121400000000, 0.0198121400000000 ] - [ 0.0248947600000000, -0.0068970000000000, 0.0230342200000000 ] - [ 0.0015768500000000, -0.0006765900000000, 0.0025450500000000 ] - [ -0.3021917400000000, 0.0663726300000000, 0.0663726300000000 ] - [ 0.0008196700000000, -0.0017347700000000, -0.0014213600000000 ] - [ 0.0008196700000000, -0.0014213600000000, -0.0017347700000000 ] - [ -0.0035842300000000, 0.0017668200000000, 0.0017668200000000 ] - [ 0.0238006500000000, -0.0383077500000000, -0.0383077500000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010986000000000, -0.0006657200000000, 0.0003548300000000 ] - [ -0.0251140100000000, -0.0235296000000000, 0.0064835500000000 ] - [ -0.0004844500000000, 0.0001655900000000, -0.0003591500000000 ] - [ -0.0000604800000000, -0.0013264500000000, 0.0000325000000000 ] - [ -0.0017812600000000, -0.0022350000000000, -0.0022350000000000 ] - [ -0.0000337100000000, 0.0004730400000000, 0.0004730400000000 ] - [ -0.0007454000000000, 0.0004714100000000, -0.0009237300000000 ] - [ -0.0007454000000000, -0.0009237300000000, 0.0004714100000000 ] - [ -0.0874259900000000, 0.0653613300000000, 0.0653613300000000 ] - [ -0.0000604800000000, 0.0000325000000000, -0.0013264500000000 ] - [ -0.0010986000000000, 0.0003548300000000, -0.0006657200000000 ] - [ -0.0018976300000000, -0.0020188800000000, 0.0009963600000000 ] - [ -0.0004844500000000, -0.0003591500000000, 0.0001655900000000 ] - [ -0.1413734500000000, -0.0213880400000000, -0.0213880400000000 ] - [ -0.0251140100000000, 0.0064835500000000, -0.0235296000000000 ] - [ -0.0018976300000000, 0.0009963600000000, -0.0020188800000000 ] - [ 0.3119706400000000, -0.0623810100000000, -0.0623810100000000 ] - [ -0.0008309900000000, 0.0017909100000000, 0.0014214300000000 ] - [ -0.0008309900000000, 0.0014214300000000, 0.0017909100000000 ] - [ 0.0036049500000000, -0.0017587900000000, -0.0017587900000000 ] - [ -0.0244980700000000, 0.0390354000000000, 0.0390354000000000 ]- atom: 21 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0112043700000000, 0.0032748800000000, 0.0022293000000000 ] - [ 0.0119284000000000, 0.0025485500000000, -0.0040112300000000 ] - [ 0.0123114900000000, 0.0045865300000000, -0.0045865300000000 ] - [ 0.0119284000000000, -0.0025485500000000, 0.0040112300000000 ] - [ 0.0116246100000000, -0.0044075200000000, -0.0044075200000000 ] - [ 0.0018681100000000, -0.0022488800000000, -0.0022488800000000 ] - [ 0.0012983800000000, 0.0029314400000000, -0.0029314400000000 ] - [ 0.0012983800000000, -0.0029314400000000, 0.0029314400000000 ] - [ 0.0018681100000000, 0.0022488800000000, 0.0022488800000000 ] - [ 0.0119284000000000, 0.0040112300000000, -0.0025485500000000 ] - [ 0.0112043700000000, 0.0022293000000000, 0.0032748800000000 ] - [ 0.0112043700000000, -0.0022293000000000, -0.0032748800000000 ] - [ 0.0123114900000000, -0.0045865300000000, 0.0045865300000000 ] - [ 0.0116246100000000, 0.0044075200000000, 0.0044075200000000 ] - [ 0.0119284000000000, -0.0040112300000000, 0.0025485500000000 ] - [ 0.0112043700000000, -0.0032748800000000, -0.0022293000000000 ] - [ 0.0245265200000000, -0.0389621900000000, -0.0389621900000000 ] - [ 0.0237713700000000, 0.0383813200000000, -0.0383813200000000 ] - [ 0.0237713700000000, -0.0383813200000000, 0.0383813200000000 ] - [ 0.0245265200000000, 0.0389621900000000, 0.0389621900000000 ] - [ -0.2433320400000000, 0.0000000000000000, 0.0000000000000000 ]