# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/767a94d2-1191-4fc3-b7eb-ef1d9f73f0dd/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 Cs3BiSe3 / P2_13 (198) / materials id 581738](https://mdr.nims.go.jp/datasets/a3c042f9-0e45-4b4c-b149-ab52d1907950) ## 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: "P2_13" number: 198 Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.533957310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.533957310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.533957310000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.178315510000000, 0.678315510000000, 0.821684490000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.311419130000000, 0.688580870000000, 0.188580870000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.929724460000000, 0.429724460000000, 0.070275540000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.811419130000000, 0.811419130000000, 0.811419130000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.429724460000000, 0.070275540000000, 0.929724460000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.678315510000000, 0.821684490000000, 0.178315510000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.570275540000000, 0.570275540000000, 0.570275540000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.821684490000000, 0.178315510000000, 0.678315510000000 ] mass: 132.905452 - symbol: Cs # 9 coordinates: [ 0.688580870000000, 0.188580870000000, 0.311419130000000 ] mass: 132.905452 - symbol: Cs # 10 coordinates: [ 0.070275540000000, 0.929724460000000, 0.429724460000000 ] mass: 132.905452 - symbol: Cs # 11 coordinates: [ 0.188580870000000, 0.311419130000000, 0.688580870000000 ] mass: 132.905452 - symbol: Cs # 12 coordinates: [ 0.321684490000000, 0.321684490000000, 0.321684490000000 ] mass: 132.905452 - symbol: Bi # 13 coordinates: [ 0.529181450000000, 0.470818550000000, 0.970818550000000 ] mass: 208.980400 - symbol: Bi # 14 coordinates: [ 0.029181450000000, 0.029181450000000, 0.029181450000000 ] mass: 208.980400 - symbol: Bi # 15 coordinates: [ 0.970818550000000, 0.529181450000000, 0.470818550000000 ] mass: 208.980400 - symbol: Bi # 16 coordinates: [ 0.470818550000000, 0.970818550000000, 0.529181450000000 ] mass: 208.980400 - symbol: Se # 17 coordinates: [ 0.288741770000000, 0.394634420000000, 0.997518320000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.788741770000000, 0.105365580000000, 0.002481680000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.711258230000000, 0.894634420000000, 0.502481680000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.997518320000000, 0.288741770000000, 0.394634420000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.894634420000000, 0.502481680000000, 0.711258230000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.105365580000000, 0.002481680000000, 0.788741770000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.211258230000000, 0.605365580000000, 0.497518320000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.394634420000000, 0.997518320000000, 0.288741770000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.605365580000000, 0.497518320000000, 0.211258230000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.502481680000000, 0.711258230000000, 0.894634420000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.002481680000000, 0.788741770000000, 0.105365580000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.497518320000000, 0.211258230000000, 0.605365580000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.094931085305490, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.094931085305490, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.094931085305490 ] # c*unit_cell: lattice: - [ 10.533957310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.533957310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.533957310000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.178315510000000, 0.678315510000000, 0.821684490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.311419130000000, 0.688580870000000, 0.188580870000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.929724460000000, 0.429724460000000, 0.070275540000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.811419130000000, 0.811419130000000, 0.811419130000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.429724460000000, 0.070275540000000, 0.929724460000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.678315510000000, 0.821684490000000, 0.178315510000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.570275540000000, 0.570275540000000, 0.570275540000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.821684490000000, 0.178315510000000, 0.678315510000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.688580870000000, 0.188580870000000, 0.311419130000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.070275540000000, 0.929724460000000, 0.429724460000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.188580870000000, 0.311419130000000, 0.688580870000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.321684490000000, 0.321684490000000, 0.321684490000000 ] mass: 132.905452 reduced_to: 12 - symbol: Bi # 13 coordinates: [ 0.529181450000000, 0.470818550000000, 0.970818550000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.029181450000000, 0.029181450000000, 0.029181450000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.970818550000000, 0.529181450000000, 0.470818550000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.470818550000000, 0.970818550000000, 0.529181450000000 ] mass: 208.980400 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.288741770000000, 0.394634420000000, 0.997518320000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.788741770000000, 0.105365580000000, 0.002481680000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.711258230000000, 0.894634420000000, 0.502481680000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.997518320000000, 0.288741770000000, 0.394634420000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.894634420000000, 0.502481680000000, 0.711258230000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.105365580000000, 0.002481680000000, 0.788741770000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.211258230000000, 0.605365580000000, 0.497518320000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.394634420000000, 0.997518320000000, 0.288741770000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.605365580000000, 0.497518320000000, 0.211258230000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.502481680000000, 0.711258230000000, 0.894634420000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.002481680000000, 0.788741770000000, 0.105365580000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.497518320000000, 0.211258230000000, 0.605365580000000 ] mass: 78.960000 reduced_to: 28supercell: lattice: - [ 10.533957310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.533957310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.533957310000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.178315510000000, 0.678315510000000, 0.821684490000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.311419130000000, 0.688580870000000, 0.188580870000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.929724460000000, 0.429724460000000, 0.070275540000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.811419130000000, 0.811419130000000, 0.811419130000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.429724460000000, 0.070275540000000, 0.929724460000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.678315510000000, 0.821684490000000, 0.178315510000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.570275540000000, 0.570275540000000, 0.570275540000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.821684490000000, 0.178315510000000, 0.678315510000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.688580870000000, 0.188580870000000, 0.311419130000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.070275540000000, 0.929724460000000, 0.429724460000000 ] mass: 132.905452 reduced_to: 10 - symbol: Cs # 11 coordinates: [ 0.188580870000000, 0.311419130000000, 0.688580870000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.321684490000000, 0.321684490000000, 0.321684490000000 ] mass: 132.905452 reduced_to: 12 - symbol: Bi # 13 coordinates: [ 0.529181450000000, 0.470818550000000, 0.970818550000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.029181450000000, 0.029181450000000, 0.029181450000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.970818550000000, 0.529181450000000, 0.470818550000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.470818550000000, 0.970818550000000, 0.529181450000000 ] mass: 208.980400 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.288741770000000, 0.394634420000000, 0.997518320000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.788741770000000, 0.105365580000000, 0.002481680000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.711258230000000, 0.894634420000000, 0.502481680000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.997518320000000, 0.288741770000000, 0.394634420000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.894634420000000, 0.502481680000000, 0.711258230000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.105365580000000, 0.002481680000000, 0.788741770000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.211258230000000, 0.605365580000000, 0.497518320000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.394634420000000, 0.997518320000000, 0.288741770000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.605365580000000, 0.497518320000000, 0.211258230000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.502481680000000, 0.711258230000000, 0.894634420000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.002481680000000, 0.788741770000000, 0.105365580000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.497518320000000, 0.211258230000000, 0.605365580000000 ] mass: 78.960000 reduced_to: 28born_effective_charge:- # 1 (Cs) - [ 1.145115580000000, -0.214469960000000, 0.232674120000000 ] - [ -0.232674120000000, 1.145115580000000, 0.214469960000000 ] - [ 0.214469960000000, 0.232674120000000, 1.145115580000000 ]- # 2 (Cs) - [ 1.179454530000000, -0.084506290000000, -0.242527920000000 ] - [ -0.242527920000000, 1.179454530000000, 0.084506290000000 ] - [ -0.084506290000000, 0.242527920000000, 1.179454530000000 ]- # 3 (Cs) - [ 1.439460570000000, -0.050224590000000, -0.151136830000000 ] - [ 0.151136830000000, 1.439460570000000, 0.050224590000000 ] - [ 0.050224590000000, -0.151136830000000, 1.439460570000000 ]- # 4 (Cs) - [ 1.179454530000000, 0.084506290000000, 0.242527920000000 ] - [ 0.242527920000000, 1.179454530000000, 0.084506290000000 ] - [ 0.084506290000000, 0.242527920000000, 1.179454530000000 ]- # 5 (Cs) - [ 1.439460570000000, 0.050224590000000, 0.151136830000000 ] - [ -0.151136830000000, 1.439460570000000, 0.050224590000000 ] - [ -0.050224590000000, -0.151136830000000, 1.439460570000000 ]- # 6 (Cs) - [ 1.145115580000000, 0.214469960000000, -0.232674120000000 ] - [ 0.232674120000000, 1.145115580000000, 0.214469960000000 ] - [ -0.214469960000000, 0.232674120000000, 1.145115580000000 ]- # 7 (Cs) - [ 1.439460570000000, -0.050224590000000, 0.151136830000000 ] - [ 0.151136830000000, 1.439460570000000, -0.050224590000000 ] - [ -0.050224590000000, 0.151136830000000, 1.439460570000000 ]- # 8 (Cs) - [ 1.145115580000000, 0.214469960000000, 0.232674120000000 ] - [ 0.232674120000000, 1.145115580000000, -0.214469960000000 ] - [ 0.214469960000000, -0.232674120000000, 1.145115580000000 ]- # 9 (Cs) - [ 1.179454530000000, 0.084506290000000, -0.242527920000000 ] - [ 0.242527920000000, 1.179454530000000, -0.084506290000000 ] - [ -0.084506290000000, -0.242527920000000, 1.179454530000000 ]- # 10 (Cs) - [ 1.439460570000000, 0.050224590000000, -0.151136830000000 ] - [ -0.151136830000000, 1.439460570000000, -0.050224590000000 ] - [ 0.050224590000000, 0.151136830000000, 1.439460570000000 ]- # 11 (Cs) - [ 1.179454530000000, -0.084506290000000, 0.242527920000000 ] - [ -0.242527920000000, 1.179454530000000, -0.084506290000000 ] - [ 0.084506290000000, -0.242527920000000, 1.179454530000000 ]- # 12 (Cs) - [ 1.145115580000000, -0.214469960000000, -0.232674120000000 ] - [ -0.232674120000000, 1.145115580000000, -0.214469960000000 ] - [ -0.214469960000000, -0.232674120000000, 1.145115580000000 ]- # 13 (Bi) - [ 1.811268250000000, 0.502547660000000, 0.618268010000000 ] - [ 0.618268010000000, 1.811268250000000, -0.502547670000000 ] - [ 0.502547670000000, -0.618268010000000, 1.811268250000000 ]- # 14 (Bi) - [ 1.811268250000000, -0.502547660000000, -0.618268010000000 ] - [ -0.618268010000000, 1.811268250000000, -0.502547670000000 ] - [ -0.502547670000000, -0.618268010000000, 1.811268250000000 ]- # 15 (Bi) - [ 1.811268250000000, 0.502547660000000, -0.618268010000000 ] - [ 0.618268010000000, 1.811268250000000, 0.502547670000000 ] - [ -0.502547670000000, 0.618268010000000, 1.811268250000000 ]- # 16 (Bi) - [ 1.811268250000000, -0.502547660000000, 0.618268010000000 ] - [ -0.618268010000000, 1.811268250000000, 0.502547670000000 ] - [ 0.502547670000000, 0.618268010000000, 1.811268250000000 ]- # 17 (Se) - [ -2.585905340000000, -0.343173120000000, -0.020846240000000 ] - [ -0.743258510000000, -1.633183310000000, 0.003938830000000 ] - [ -0.168927850000000, -0.046795610000000, -1.356210290000000 ]- # 18 (Se) - [ -2.585905340000000, 0.343173120000000, 0.020846240000000 ] - [ 0.743258510000000, -1.633183310000000, 0.003938830000000 ] - [ 0.168927850000000, -0.046795610000000, -1.356210290000000 ]- # 19 (Se) - [ -2.585905340000000, 0.343173120000000, -0.020846240000000 ] - [ 0.743258510000000, -1.633183310000000, -0.003938830000000 ] - [ -0.168927850000000, 0.046795610000000, -1.356210290000000 ]- # 20 (Se) - [ -1.356210290000000, -0.168927850000000, -0.046795610000000 ] - [ -0.020846240000000, -2.585905340000000, -0.343173120000000 ] - [ 0.003938830000000, -0.743258510000000, -1.633183310000000 ]- # 21 (Se) - [ -1.633183310000000, -0.003938830000000, 0.743258510000000 ] - [ 0.046795610000000, -1.356210290000000, -0.168927850000000 ] - [ 0.343173120000000, -0.020846240000000, -2.585905340000000 ]- # 22 (Se) - [ -1.633183310000000, 0.003938830000000, 0.743258510000000 ] - [ -0.046795610000000, -1.356210290000000, 0.168927850000000 ] - [ 0.343173120000000, 0.020846240000000, -2.585905340000000 ]- # 23 (Se) - [ -2.585905340000000, -0.343173120000000, 0.020846240000000 ] - [ -0.743258510000000, -1.633183310000000, -0.003938830000000 ] - [ 0.168927850000000, 0.046795610000000, -1.356210290000000 ]- # 24 (Se) - [ -1.633183310000000, 0.003938830000000, -0.743258510000000 ] - [ -0.046795610000000, -1.356210290000000, -0.168927850000000 ] - [ -0.343173120000000, -0.020846240000000, -2.585905340000000 ]- # 25 (Se) - [ -1.633183310000000, -0.003938830000000, -0.743258510000000 ] - [ 0.046795610000000, -1.356210290000000, 0.168927850000000 ] - [ -0.343173120000000, 0.020846240000000, -2.585905340000000 ]- # 26 (Se) - [ -1.356210290000000, -0.168927850000000, 0.046795610000000 ] - [ -0.020846240000000, -2.585905340000000, 0.343173120000000 ] - [ -0.003938830000000, 0.743258510000000, -1.633183310000000 ]- # 27 (Se) - [ -1.356210290000000, 0.168927850000000, -0.046795610000000 ] - [ 0.020846240000000, -2.585905340000000, 0.343173120000000 ] - [ 0.003938830000000, 0.743258510000000, -1.633183310000000 ]- # 28 (Se) - [ -1.356210290000000, 0.168927850000000, 0.046795610000000 ] - [ 0.020846240000000, -2.585905340000000, -0.343173120000000 ] - [ -0.003938830000000, -0.743258510000000, -1.633183310000000 ]dielectric_constant: - [ 4.420552550000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.420552550000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.420552550000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0164895600000000, -0.0004609800000000, 0.0004169500000000 ] - [ -0.0005919200000000, 0.0002345000000000, 0.0012971100000000 ] - [ 0.0003417200000000, 0.0007499600000000, -0.0007767500000000 ] - [ 0.0032303800000000, -0.0009781300000000, 0.0000561700000000 ] - [ 0.0000838400000000, 0.0006550800000000, -0.0000056900000000 ] - [ 0.0004230700000000, 0.0002212400000000, -0.0000285500000000 ] - [ 0.0008562200000000, -0.0001323000000000, -0.0006235100000000 ] - [ 0.0001466100000000, 0.0001208800000000, 0.0000360400000000 ] - [ 0.0001349900000000, -0.0000263100000000, -0.0000487000000000 ] - [ -0.0001974000000000, -0.0000819000000000, 0.0001106100000000 ] - [ -0.0009919800000000, -0.0000496300000000, -0.0002799500000000 ] - [ -0.0002668000000000, -0.0000366500000000, 0.0000711600000000 ] - [ 0.0010861400000000, -0.0017158300000000, 0.0012488500000000 ] - [ 0.0003820000000000, -0.0005482900000000, 0.0001768200000000 ] - [ -0.0011476300000000, 0.0003528800000000, 0.0015649100000000 ] - [ 0.0001770000000000, -0.0000291100000000, -0.0001901800000000 ] - [ 0.0008825800000000, -0.0004390900000000, 0.0000524400000000 ] - [ -0.0008383400000000, 0.0002456000000000, -0.0000230300000000 ] - [ -0.0006279700000000, 0.0001253300000000, -0.0002964800000000 ] - [ 0.0001481700000000, -0.0002538900000000, -0.0002559400000000 ] - [ 0.0027625300000000, 0.0013342000000000, -0.0001697600000000 ] - [ 0.0004657200000000, -0.0014314000000000, 0.0001139700000000 ] - [ 0.0015527900000000, -0.0001880900000000, -0.0011053500000000 ] - [ -0.0000318300000000, 0.0000425700000000, -0.0002410000000000 ] - [ -0.0005941100000000, 0.0002305800000000, -0.0007093900000000 ] - [ 0.0079517700000000, 0.0019070800000000, 0.0013322100000000 ] - [ 0.0012581900000000, -0.0001343200000000, -0.0016712000000000 ] - [ -0.0001061700000000, 0.0002860100000000, -0.0000517700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0159349300000000, 0.0006345600000000, -0.0006743800000000 ] - [ 0.0006567700000000, -0.0002904500000000, -0.0013423100000000 ] - [ -0.0003752100000000, -0.0008062700000000, 0.0008377000000000 ] - [ -0.0031965900000000, 0.0010501500000000, 0.0000015900000000 ] - [ -0.0001146900000000, -0.0006065100000000, -0.0000403800000000 ] - [ -0.0003491800000000, -0.0002827400000000, 0.0000921200000000 ] - [ -0.0007853100000000, 0.0001736100000000, 0.0006695000000000 ] - [ -0.0001880900000000, -0.0000666700000000, 0.0000269600000000 ] - [ -0.0001718500000000, -0.0000314200000000, 0.0001089700000000 ] - [ 0.0002642600000000, 0.0000302000000000, -0.0001548300000000 ] - [ 0.0009517400000000, 0.0001043700000000, 0.0002274500000000 ] - [ 0.0002228600000000, -0.0000252600000000, -0.0001242100000000 ] - [ -0.0007687400000000, 0.0014207900000000, -0.0015128400000000 ] - [ -0.0000786200000000, 0.0008218400000000, 0.0000995000000000 ] - [ 0.0008887000000000, -0.0000748700000000, -0.0018447100000000 ] - [ -0.0004427600000000, -0.0002540900000000, 0.0004727100000000 ] - [ -0.0011543300000000, 0.0004970600000000, 0.0000334200000000 ] - [ 0.0005634300000000, -0.0003021500000000, -0.0000625100000000 ] - [ 0.0009271400000000, -0.0000777000000000, 0.0002141700000000 ] - [ -0.0000435000000000, -0.0000347500000000, 0.0003124000000000 ] - [ -0.0028051800000000, -0.0014997000000000, 0.0004105400000000 ] - [ -0.0004997700000000, 0.0013357300000000, -0.0003891000000000 ] - [ -0.0012598100000000, 0.0001301700000000, 0.0012117800000000 ] - [ 0.0001016300000000, 0.0000420400000000, -0.0000388100000000 ] - [ 0.0005536500000000, -0.0001455400000000, 0.0009946900000000 ] - [ -0.0076965700000000, -0.0015930700000000, -0.0011923700000000 ] - [ -0.0013450900000000, -0.0001423500000000, 0.0016606600000000 ] - [ 0.0002102000000000, -0.0000069700000000, 0.0000022900000000 ]- atom: 2 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0005783600000000, 0.0001366200000000, 0.0010001900000000 ] - [ -0.0169782900000000, 0.0042786900000000, 0.0043574000000000 ] - [ 0.0007372600000000, 0.0004321100000000, 0.0001334800000000 ] - [ 0.0005282300000000, 0.0000782300000000, 0.0000503300000000 ] - [ -0.0002705800000000, 0.0002038900000000, -0.0002827700000000 ] - [ 0.0032806200000000, 0.0013149700000000, -0.0001945500000000 ] - [ 0.0001960700000000, -0.0002450300000000, 0.0004790900000000 ] - [ 0.0001377200000000, -0.0000395500000000, 0.0000376600000000 ] - [ 0.0001532500000000, -0.0001811200000000, -0.0000295400000000 ] - [ 0.0005008400000000, -0.0011142200000000, -0.0010952800000000 ] - [ -0.0002968200000000, -0.0000290600000000, -0.0002115800000000 ] - [ -0.0009900400000000, -0.0001927700000000, 0.0000857000000000 ] - [ 0.0009024000000000, -0.0033057000000000, -0.0032460800000000 ] - [ 0.0007230900000000, -0.0017284300000000, 0.0011198800000000 ] - [ 0.0008638200000000, 0.0005044900000000, -0.0008108700000000 ] - [ -0.0001160500000000, 0.0001700700000000, 0.0002418000000000 ] - [ 0.0017415600000000, 0.0007802900000000, 0.0001710000000000 ] - [ -0.0012824900000000, -0.0000633400000000, -0.0001229400000000 ] - [ -0.0003777000000000, -0.0003098100000000, -0.0004270600000000 ] - [ -0.0001549400000000, -0.0004139900000000, 0.0000303500000000 ] - [ -0.0002961700000000, -0.0002045600000000, 0.0003244900000000 ] - [ 0.0000688600000000, 0.0000543100000000, -0.0008245700000000 ] - [ 0.0007809500000000, 0.0001808200000000, -0.0021159800000000 ] - [ 0.0008731200000000, 0.0021884000000000, 0.0004545100000000 ] - [ 0.0022951500000000, -0.0012190800000000, 0.0007459400000000 ] - [ 0.0011354700000000, 0.0000346500000000, -0.0012371500000000 ] - [ 0.0064382300000000, -0.0013700800000000, 0.0015022800000000 ] - [ -0.0000152200000000, 0.0000592400000000, -0.0001357300000000 ]- atom: 2 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0006535500000000, -0.0000675900000000, -0.0010476800000000 ] - [ 0.0167698000000000, -0.0047371500000000, -0.0046521100000000 ] - [ -0.0007769600000000, -0.0004715400000000, -0.0000699300000000 ] - [ -0.0004614600000000, -0.0000099300000000, 0.0000180000000000 ] - [ 0.0002374500000000, -0.0001407500000000, 0.0002466600000000 ] - [ -0.0031725000000000, -0.0013369900000000, 0.0002664400000000 ] - [ -0.0001354900000000, 0.0003066500000000, -0.0004145800000000 ] - [ -0.0001842300000000, 0.0001107900000000, 0.0000348500000000 ] - [ -0.0001943500000000, 0.0001425100000000, 0.0000992500000000 ] - [ -0.0004347900000000, 0.0010871000000000, 0.0010653100000000 ] - [ 0.0002580000000000, 0.0000988800000000, 0.0001679900000000 ] - [ 0.0009443400000000, 0.0001576000000000, -0.0001329400000000 ] - [ -0.0006002300000000, 0.0030080800000000, 0.0029514300000000 ] - [ -0.0004435900000000, 0.0020214800000000, -0.0008317800000000 ] - [ -0.0011264800000000, -0.0002091500000000, 0.0005505600000000 ] - [ -0.0001578200000000, -0.0004354900000000, 0.0000458600000000 ] - [ -0.0020046700000000, -0.0007023300000000, -0.0000638300000000 ] - [ 0.0010098900000000, 0.0000287100000000, 0.0000479700000000 ] - [ 0.0006794200000000, 0.0003730100000000, 0.0003483800000000 ] - [ 0.0002570300000000, 0.0001412300000000, 0.0000348600000000 ] - [ 0.0003605200000000, 0.0001287200000000, -0.0000252300000000 ] - [ -0.0001103700000000, -0.0001303600000000, 0.0005585300000000 ] - [ -0.0004845500000000, -0.0002240100000000, 0.0022302300000000 ] - [ -0.0008185800000000, -0.0020873300000000, -0.0007221500000000 ] - [ -0.0022255500000000, 0.0012437900000000, -0.0004461200000000 ] - [ -0.0011969100000000, 0.0002617700000000, 0.0012663300000000 ] - [ -0.0067599200000000, 0.0012033300000000, -0.0016234600000000 ] - [ 0.0001184700000000, 0.0002389900000000, 0.0000971400000000 ]- atom: 3 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0003789300000000, 0.0008417200000000, -0.0008152500000000 ] - [ 0.0007733600000000, 0.0005786100000000, 0.0001399000000000 ] - [ -0.0053563300000000, -0.0029092200000000, 0.0028885700000000 ] - [ -0.0002353300000000, -0.0000694200000000, 0.0001503100000000 ] - [ 0.0000576300000000, 0.0000030800000000, -0.0000929700000000 ] - [ 0.0001254600000000, -0.0005179700000000, -0.0001841000000000 ] - [ -0.0000082500000000, 0.0000950300000000, -0.0001589200000000 ] - [ -0.0002637600000000, 0.0002059700000000, 0.0001801500000000 ] - [ 0.0004320000000000, 0.0010584700000000, -0.0010772100000000 ] - [ -0.0000685800000000, 0.0000702200000000, -0.0000958300000000 ] - [ 0.0001263700000000, -0.0000824800000000, -0.0006368500000000 ] - [ 0.0007930600000000, -0.0001593100000000, 0.0004498400000000 ] - [ 0.0044305500000000, 0.0005627100000000, 0.0016187800000000 ] - [ -0.0009910800000000, 0.0001645000000000, -0.0002878600000000 ] - [ -0.0006163300000000, 0.0005081400000000, 0.0003387200000000 ] - [ -0.0000957400000000, -0.0001155400000000, 0.0000850200000000 ] - [ -0.0025910100000000, -0.0004067800000000, 0.0001604400000000 ] - [ 0.0015908800000000, 0.0006118600000000, 0.0000592800000000 ] - [ 0.0000189400000000, 0.0000839900000000, -0.0000119200000000 ] - [ 0.0006806200000000, -0.0004429400000000, 0.0002895000000000 ] - [ 0.0004586600000000, -0.0000490200000000, -0.0001144700000000 ] - [ 0.0001073300000000, 0.0000914900000000, -0.0002226500000000 ] - [ 0.0001467600000000, 0.0000102300000000, -0.0001729800000000 ] - [ -0.0002784600000000, 0.0001007000000000, -0.0002918600000000 ] - [ 0.0009532000000000, -0.0003301100000000, -0.0020298100000000 ] - [ -0.0006381700000000, 0.0003879200000000, -0.0002100900000000 ] - [ 0.0002755900000000, -0.0005486000000000, 0.0000791200000000 ] - [ -0.0002063000000000, 0.0002567600000000, -0.0000368600000000 ]- atom: 3 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0003225300000000, -0.0007624400000000, 0.0007322200000000 ] - [ -0.0007122000000000, -0.0006069800000000, -0.0002065400000000 ] - [ 0.0052637700000000, 0.0024144100000000, -0.0024317900000000 ] - [ 0.0002961900000000, 0.0001405800000000, -0.0001108400000000 ] - [ -0.0000984000000000, 0.0000603700000000, 0.0000257800000000 ] - [ -0.0000634500000000, 0.0004796600000000, 0.0002278300000000 ] - [ 0.0000612900000000, -0.0000295100000000, 0.0001903300000000 ] - [ 0.0002116400000000, -0.0001311100000000, -0.0001359200000000 ] - [ -0.0004769400000000, -0.0011005000000000, 0.0011219300000000 ] - [ 0.0001216800000000, -0.0001000300000000, 0.0000296800000000 ] - [ -0.0001788700000000, 0.0001524500000000, 0.0005578100000000 ] - [ -0.0008430000000000, 0.0001152300000000, -0.0005151200000000 ] - [ -0.0041659800000000, -0.0008238800000000, -0.0019227400000000 ] - [ 0.0012662600000000, 0.0001340800000000, 0.0005554100000000 ] - [ 0.0003320600000000, -0.0002186000000000, -0.0006356600000000 ] - [ -0.0001796400000000, -0.0001497500000000, 0.0001788800000000 ] - [ 0.0023961900000000, 0.0004810200000000, -0.0001009800000000 ] - [ -0.0018775100000000, -0.0006772400000000, -0.0001688600000000 ] - [ 0.0002664200000000, -0.0000133700000000, -0.0000943800000000 ] - [ -0.0005890800000000, 0.0001759400000000, -0.0002456100000000 ] - [ -0.0003998400000000, -0.0000223800000000, 0.0003794500000000 ] - [ -0.0001542200000000, -0.0001653800000000, -0.0000816000000000 ] - [ 0.0001481100000000, -0.0000468600000000, 0.0002454100000000 ] - [ 0.0003361200000000, 0.0000051500000000, -0.0000105600000000 ] - [ -0.0011271800000000, 0.0004592400000000, 0.0023480900000000 ] - [ 0.0005502000000000, -0.0000966300000000, 0.0002507100000000 ] - [ -0.0003590300000000, 0.0002818000000000, -0.0001491800000000 ] - [ 0.0002979300000000, 0.0000447200000000, -0.0000337300000000 ]- atom: 13 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009724800000000, -0.0017970700000000, 0.0007840600000000 ] - [ 0.0008779300000000, -0.0030137100000000, -0.0030428000000000 ] - [ 0.0043283100000000, -0.0005985600000000, 0.0001092100000000 ] - [ 0.0006197200000000, 0.0006582000000000, -0.0003617600000000 ] - [ -0.0010473400000000, 0.0018686800000000, 0.0002565700000000 ] - [ 0.0003238000000000, 0.0014377000000000, 0.0001847500000000 ] - [ -0.0003543200000000, 0.0003720900000000, 0.0006206200000000 ] - [ 0.0003372700000000, -0.0002229000000000, -0.0000214400000000 ] - [ 0.0000518900000000, -0.0010704400000000, 0.0004605400000000 ] - [ 0.0001435300000000, 0.0000255600000000, 0.0000162600000000 ] - [ 0.0010429800000000, 0.0001402400000000, 0.0017354300000000 ] - [ -0.0009575200000000, -0.0001571300000000, -0.0016695100000000 ] - [ -0.0825686200000000, -0.0011684900000000, -0.0018081400000000 ] - [ 0.0019641300000000, 0.0008701200000000, -0.0003184300000000 ] - [ 0.0006367200000000, -0.0000953500000000, -0.0008724700000000 ] - [ -0.0004333400000000, 0.0003476000000000, -0.0000832100000000 ] - [ 0.0597788400000000, 0.0119355300000000, -0.0090181800000000 ] - [ -0.0018356100000000, 0.0008520800000000, 0.0000875000000000 ] - [ 0.0004343400000000, -0.0003260800000000, -0.0004694400000000 ] - [ -0.0006524200000000, 0.0003196400000000, -0.0001687300000000 ] - [ -0.0013759500000000, 0.0000671500000000, 0.0014881900000000 ] - [ -0.0005249500000000, -0.0004793500000000, 0.0000610700000000 ] - [ -0.0002660000000000, 0.0002189800000000, 0.0000016100000000 ] - [ 0.0005960000000000, -0.0000474200000000, 0.0005109100000000 ] - [ 0.0092698800000000, 0.0019759100000000, 0.0092474000000000 ] - [ 0.0085017700000000, -0.0116252100000000, 0.0025973300000000 ] - [ -0.0006414000000000, -0.0005726800000000, 0.0000886100000000 ] - [ 0.0007779000000000, 0.0000849300000000, -0.0004159700000000 ]- atom: 13 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009713500000000, 0.0018212600000000, -0.0007980800000000 ] - [ -0.0007991600000000, 0.0030131800000000, 0.0030648200000000 ] - [ -0.0043780500000000, 0.0005267500000000, -0.0000241200000000 ] - [ -0.0006297100000000, -0.0005795000000000, 0.0004031700000000 ] - [ 0.0010356700000000, -0.0018163400000000, -0.0003073600000000 ] - [ -0.0002775600000000, -0.0014896900000000, -0.0001105800000000 ] - [ 0.0004153700000000, -0.0003252200000000, -0.0005880200000000 ] - [ -0.0004114400000000, 0.0002808400000000, 0.0000635000000000 ] - [ -0.0001077000000000, 0.0010204600000000, -0.0004041600000000 ] - [ -0.0000949600000000, -0.0000499800000000, -0.0000815400000000 ] - [ -0.0010877800000000, -0.0001368100000000, -0.0018276000000000 ] - [ 0.0009222000000000, 0.0000850600000000, 0.0016175400000000 ] - [ 0.0854059100000000, 0.0017238500000000, 0.0010242100000000 ] - [ -0.0016946000000000, -0.0005639400000000, 0.0006230600000000 ] - [ -0.0009424700000000, 0.0003627000000000, 0.0005597800000000 ] - [ 0.0001605300000000, -0.0006284800000000, 0.0003664400000000 ] - [ -0.0626262700000000, -0.0126214200000000, 0.0094004200000000 ] - [ 0.0015714900000000, -0.0009051900000000, -0.0001942700000000 ] - [ -0.0001393400000000, 0.0003801400000000, 0.0003866900000000 ] - [ 0.0007650200000000, -0.0005816000000000, 0.0002312200000000 ] - [ 0.0015247500000000, -0.0000991100000000, -0.0011332600000000 ] - [ 0.0005213300000000, 0.0002352400000000, -0.0003751700000000 ] - [ 0.0005734400000000, -0.0002272000000000, 0.0002448000000000 ] - [ -0.0005511000000000, 0.0001366500000000, -0.0008088600000000 ] - [ -0.0093897500000000, -0.0018792500000000, -0.0088832400000000 ] - [ -0.0087081500000000, 0.0118784000000000, -0.0025712500000000 ] - [ 0.0006117600000000, 0.0002313200000000, -0.0002419000000000 ] - [ -0.0006980400000000, 0.0002078700000000, 0.0003637500000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0011131900000000, 0.0002477600000000, 0.0000386600000000 ] - [ 0.0019496700000000, 0.0006363400000000, -0.0000720400000000 ] - [ -0.0024573400000000, 0.0001388500000000, 0.0005219600000000 ] - [ -0.0010541500000000, -0.0002241500000000, 0.0000400400000000 ] - [ 0.0017856700000000, -0.0021107200000000, -0.0004107600000000 ] - [ -0.0006011700000000, -0.0008037100000000, -0.0001581200000000 ] - [ 0.0001012700000000, 0.0000223900000000, 0.0001935300000000 ] - [ -0.0007370400000000, 0.0000077000000000, -0.0000397500000000 ] - [ -0.0004861900000000, 0.0005915200000000, -0.0001777000000000 ] - [ -0.0000235300000000, -0.0000902400000000, -0.0000593100000000 ] - [ 0.0006604700000000, 0.0006995900000000, 0.0011915200000000 ] - [ 0.0014381600000000, -0.0003559200000000, 0.0016359500000000 ] - [ 0.0626207600000000, 0.0093580600000000, -0.0120843400000000 ] - [ -0.0015735600000000, -0.0011323300000000, 0.0002081800000000 ] - [ -0.0005800800000000, 0.0008005900000000, 0.0002360700000000 ] - [ 0.0001437300000000, -0.0003740300000000, 0.0005802500000000 ] - [ -0.0674516800000000, -0.0169455900000000, 0.0023281000000000 ] - [ 0.0019095000000000, 0.0000405500000000, 0.0000319200000000 ] - [ 0.0002920900000000, 0.0003922400000000, 0.0000690100000000 ] - [ 0.0009288800000000, -0.0005156900000000, -0.0003342500000000 ] - [ 0.0013041400000000, -0.0004658100000000, 0.0001532900000000 ] - [ 0.0003648300000000, 0.0004204000000000, 0.0000082000000000 ] - [ -0.0000742000000000, -0.0003396400000000, 0.0002716000000000 ] - [ -0.0005306800000000, 0.0000440600000000, -0.0005205600000000 ] - [ 0.0034237400000000, 0.0015104800000000, 0.0086192300000000 ] - [ -0.0024726200000000, 0.0086206900000000, -0.0017536100000000 ] - [ 0.0005283700000000, -0.0001625500000000, -0.0001813700000000 ] - [ -0.0005222300000000, -0.0000108500000000, -0.0003357200000000 ]- atom: 17 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0010630700000000, -0.0001750500000000, -0.0001062600000000 ] - [ -0.0019001800000000, -0.0006901500000000, 0.0000140500000000 ] - [ 0.0023323400000000, -0.0001795700000000, -0.0004637400000000 ] - [ 0.0011044100000000, 0.0002739400000000, 0.0000187100000000 ] - [ -0.0018252800000000, 0.0021246200000000, 0.0003537400000000 ] - [ 0.0006598900000000, 0.0007416100000000, 0.0002160300000000 ] - [ -0.0000479900000000, 0.0000265400000000, -0.0001443200000000 ] - [ 0.0006786500000000, 0.0000528400000000, 0.0001025900000000 ] - [ 0.0004386200000000, -0.0006407200000000, 0.0002312800000000 ] - [ 0.0000702800000000, 0.0000438900000000, 0.0000100600000000 ] - [ -0.0007165200000000, -0.0006473500000000, -0.0012623100000000 ] - [ -0.0015116700000000, 0.0002988200000000, -0.0017076200000000 ] - [ -0.0598353700000000, -0.0088084400000000, 0.0114560300000000 ] - [ 0.0018534100000000, 0.0014298300000000, 0.0000775200000000 ] - [ 0.0002852600000000, -0.0005231700000000, -0.0005157200000000 ] - [ -0.0004194700000000, 0.0000852300000000, -0.0002946100000000 ] - [ 0.0647835200000000, 0.0161165100000000, -0.0018928400000000 ] - [ -0.0022002800000000, -0.0000977300000000, -0.0001212800000000 ] - [ -0.0000137000000000, -0.0003364000000000, -0.0001573500000000 ] - [ -0.0008340600000000, 0.0002263100000000, 0.0003966200000000 ] - [ -0.0012461600000000, 0.0003774800000000, 0.0001187600000000 ] - [ -0.0004116800000000, -0.0005133900000000, -0.0003030100000000 ] - [ 0.0003734400000000, 0.0002853500000000, -0.0001817000000000 ] - [ 0.0005778200000000, 0.0000467800000000, 0.0002257000000000 ] - [ -0.0034672400000000, -0.0014105000000000, -0.0082782300000000 ] - [ 0.0023451800000000, -0.0082809300000000, 0.0017936900000000 ] - [ -0.0006141000000000, -0.0001276800000000, 0.0001296500000000 ] - [ 0.0006039400000000, 0.0003013400000000, 0.0002845500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005450700000000, 0.0029337800000000, -0.0016584800000000 ] - [ 0.0008602200000000, 0.0023582400000000, 0.0011962100000000 ] - [ -0.0005319500000000, 0.0004723100000000, 0.0002108800000000 ] - [ 0.0000019400000000, -0.0002374900000000, 0.0000666500000000 ] - [ -0.0005714300000000, 0.0011065500000000, 0.0003213000000000 ] - [ -0.0001703000000000, -0.0005309900000000, -0.0001783700000000 ] - [ -0.0000199500000000, 0.0002307200000000, 0.0001809400000000 ] - [ -0.0000547900000000, 0.0000299200000000, -0.0000218300000000 ] - [ 0.0002400700000000, 0.0001228300000000, 0.0000981000000000 ] - [ 0.0000493200000000, -0.0002552300000000, -0.0000970100000000 ] - [ 0.0002463900000000, 0.0009433900000000, 0.0016120600000000 ] - [ -0.0002673000000000, 0.0005254600000000, -0.0013743500000000 ] - [ 0.0123988500000000, 0.0091597100000000, -0.0027402600000000 ] - [ -0.0007364100000000, -0.0013514700000000, 0.0005301100000000 ] - [ 0.0000590200000000, 0.0007115300000000, 0.0000721100000000 ] - [ 0.0002089600000000, -0.0006895600000000, -0.0000661900000000 ] - [ -0.0167356100000000, -0.0214008400000000, 0.0016119300000000 ] - [ -0.0002128400000000, 0.0002870700000000, -0.0000629400000000 ] - [ -0.0002208500000000, 0.0003732100000000, -0.0000081600000000 ] - [ 0.0005158900000000, -0.0006957300000000, 0.0000403500000000 ] - [ 0.0000696900000000, -0.0004894200000000, -0.0000107700000000 ] - [ 0.0005199300000000, 0.0011734200000000, 0.0001648000000000 ] - [ -0.0001730100000000, -0.0006252700000000, -0.0000519500000000 ] - [ 0.0000415600000000, 0.0010606300000000, -0.0005048300000000 ] - [ 0.0016655400000000, -0.0004611300000000, 0.0018991900000000 ] - [ 0.0039014900000000, 0.0035885300000000, -0.0016777500000000 ] - [ -0.0002122900000000, 0.0011273100000000, -0.0000712800000000 ] - [ -0.0003270700000000, 0.0005325300000000, 0.0005195300000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005523400000000, -0.0027743500000000, 0.0015222700000000 ] - [ -0.0007916200000000, -0.0023001200000000, -0.0011672700000000 ] - [ 0.0004940700000000, -0.0005256000000000, -0.0001599800000000 ] - [ 0.0000537700000000, 0.0002948700000000, -0.0000116600000000 ] - [ 0.0005758000000000, -0.0011577700000000, -0.0003952000000000 ] - [ 0.0002256100000000, 0.0004779400000000, 0.0002369000000000 ] - [ 0.0000679700000000, -0.0001796900000000, -0.0001321200000000 ] - [ -0.0000037400000000, 0.0000251200000000, 0.0000816900000000 ] - [ -0.0002946200000000, -0.0001801300000000, -0.0000421300000000 ] - [ 0.0000016500000000, 0.0002085000000000, 0.0000473600000000 ] - [ -0.0002999600000000, -0.0008796300000000, -0.0016673300000000 ] - [ 0.0002057800000000, -0.0005773100000000, 0.0013088800000000 ] - [ -0.0120461300000000, -0.0095030400000000, 0.0024798800000000 ] - [ 0.0010282400000000, 0.0016456400000000, -0.0002528100000000 ] - [ -0.0003363800000000, -0.0004317800000000, -0.0003529300000000 ] - [ -0.0004926100000000, 0.0004076700000000, 0.0003448400000000 ] - [ 0.0163154500000000, 0.0213804900000000, -0.0014799800000000 ] - [ -0.0000742200000000, -0.0003388700000000, -0.0000255600000000 ] - [ 0.0005072200000000, -0.0003210200000000, -0.0000823500000000 ] - [ -0.0004276300000000, 0.0004147900000000, 0.0000141600000000 ] - [ -0.0000176200000000, 0.0003998200000000, 0.0002993000000000 ] - [ -0.0005759100000000, -0.0012636200000000, -0.0004502500000000 ] - [ 0.0004548600000000, 0.0005696600000000, 0.0001409200000000 ] - [ 0.0000149200000000, -0.0009677500000000, 0.0002260800000000 ] - [ -0.0017263400000000, 0.0005426200000000, -0.0016438900000000 ] - [ -0.0039494500000000, -0.0033017900000000, 0.0017176500000000 ] - [ 0.0001215100000000, -0.0014216800000000, 0.0000195100000000 ] - [ 0.0004170600000000, -0.0002429800000000, -0.0005759700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001086100000000, -0.0012963500000000, 0.0013332700000000 ] - [ 0.0002260800000000, 0.0011663800000000, 0.0012089700000000 ] - [ 0.0001787000000000, 0.0000606700000000, 0.0004134000000000 ] - [ 0.0000392900000000, 0.0001200900000000, 0.0000236500000000 ] - [ -0.0002105500000000, 0.0004928000000000, 0.0006849200000000 ] - [ -0.0000694900000000, -0.0001401900000000, 0.0001955800000000 ] - [ 0.0001576000000000, 0.0000776500000000, -0.0004946100000000 ] - [ -0.0002059500000000, -0.0000486900000000, -0.0000606700000000 ] - [ -0.0003407100000000, 0.0001376300000000, -0.0001150400000000 ] - [ 0.0001386300000000, -0.0000488200000000, -0.0002014300000000 ] - [ 0.0020303200000000, 0.0022185600000000, 0.0065381500000000 ] - [ 0.0010678300000000, -0.0015336400000000, 0.0080300500000000 ] - [ -0.0091275600000000, -0.0020682200000000, 0.0085795500000000 ] - [ -0.0000053700000000, 0.0000896900000000, 0.0008778400000000 ] - [ 0.0000609600000000, 0.0000467800000000, -0.0007991200000000 ] - [ -0.0005741600000000, -0.0004175000000000, -0.0005775300000000 ] - [ 0.0020718900000000, 0.0016326800000000, -0.0263406200000000 ] - [ -0.0002240900000000, -0.0000454400000000, -0.0002109200000000 ] - [ 0.0002568700000000, -0.0000133600000000, 0.0000586800000000 ] - [ -0.0000534500000000, -0.0001431900000000, 0.0010382900000000 ] - [ 0.0001907200000000, -0.0001157700000000, 0.0007156800000000 ] - [ 0.0003437500000000, -0.0003724500000000, -0.0007054900000000 ] - [ -0.0000878600000000, 0.0000696500000000, 0.0010857100000000 ] - [ 0.0004992600000000, -0.0000525700000000, 0.0007372900000000 ] - [ 0.0039060500000000, 0.0006378800000000, -0.0022712400000000 ] - [ -0.0006331800000000, -0.0013348400000000, -0.0004674600000000 ] - [ -0.0001165600000000, 0.0002770900000000, -0.0004715400000000 ] - [ 0.0003723800000000, 0.0006034600000000, 0.0011946500000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0000681600000000, 0.0013875300000000, -0.0014069600000000 ] - [ -0.0001713600000000, -0.0011665200000000, -0.0012430800000000 ] - [ -0.0002214700000000, -0.0001099400000000, -0.0003655000000000 ] - [ 0.0000184200000000, -0.0000644700000000, 0.0000305800000000 ] - [ 0.0001620600000000, -0.0004405800000000, -0.0007331600000000 ] - [ 0.0001276000000000, 0.0000838800000000, -0.0001341800000000 ] - [ -0.0001128400000000, -0.0000319900000000, 0.0005415200000000 ] - [ 0.0001503200000000, 0.0001051500000000, 0.0001180400000000 ] - [ 0.0002868700000000, -0.0001924100000000, 0.0001722400000000 ] - [ -0.0000875300000000, 0.0000030000000000, 0.0001517100000000 ] - [ -0.0021747900000000, -0.0022423500000000, -0.0068112600000000 ] - [ -0.0010928500000000, 0.0013922900000000, -0.0077684100000000 ] - [ 0.0092330000000000, 0.0017739000000000, -0.0087779200000000 ] - [ 0.0002923200000000, 0.0001959000000000, -0.0005994300000000 ] - [ -0.0003385300000000, 0.0002315100000000, 0.0005136100000000 ] - [ 0.0002925300000000, 0.0001437500000000, 0.0008573000000000 ] - [ -0.0021414700000000, -0.0014608600000000, 0.0262387300000000 ] - [ -0.0000667600000000, -0.0000090600000000, 0.0001207700000000 ] - [ 0.0000293100000000, 0.0000639500000000, -0.0001486000000000 ] - [ 0.0001401100000000, -0.0001373800000000, -0.0009902400000000 ] - [ -0.0001398000000000, 0.0000267900000000, -0.0004261000000000 ] - [ -0.0003975200000000, 0.0002821800000000, 0.0004221400000000 ] - [ 0.0003694600000000, -0.0001205100000000, -0.0009963600000000 ] - [ -0.0004442300000000, 0.0001403800000000, -0.0010245100000000 ] - [ -0.0039447100000000, -0.0005452800000000, 0.0025477600000000 ] - [ 0.0005528800000000, 0.0015850900000000, 0.0005362900000000 ] - [ 0.0000265600000000, -0.0005667200000000, 0.0004176400000000 ] - [ -0.0002794400000000, -0.0003272400000000, -0.0012426100000000 ]