# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ee4cf7c0-1d9f-4842-aa85-069bce919154/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 Cs3SiF7 / P4/mbm (127) / materials id 13748](https://mdr.nims.go.jp/datasets/1f4d5b65-598f-44d2-9229-c89e029f7639) ## 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: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.232937750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.232937750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.113505460000000 ] # c points: - symbol: F # 1 coordinates: [ 0.896360380000000, 0.396360380000000, 0.801152770000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.103639620000000, 0.603639620000000, 0.801152770000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.396360380000000, 0.103639620000000, 0.801152770000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.603639620000000, 0.896360380000000, 0.801152770000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.896360380000000, 0.396360380000000, 0.198847230000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.603639620000000, 0.896360380000000, 0.198847230000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.396360380000000, 0.103639620000000, 0.198847230000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.103639620000000, 0.603639620000000, 0.198847230000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.353254660000000, 0.853254660000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.146745340000000, 0.353254660000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.853254660000000, 0.646745340000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.646745340000000, 0.146745340000000, 0.000000000000000 ] mass: 18.998403 - symbol: Si # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 - symbol: Cs # 17 coordinates: [ 0.693940420000000, 0.193940420000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 18 coordinates: [ 0.806059580000000, 0.693940420000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 19 coordinates: [ 0.193940420000000, 0.306059580000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 20 coordinates: [ 0.306059580000000, 0.806059580000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 - symbol: Cs # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.121463325773355, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.121463325773355, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.163572275602417 ] # c*unit_cell: lattice: - [ 8.232937750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.232937750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.113505460000000 ] # c points: - symbol: F # 1 coordinates: [ 0.896360380000000, 0.396360380000000, 0.801152770000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.103639620000000, 0.603639620000000, 0.801152770000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.396360380000000, 0.103639620000000, 0.801152770000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.603639620000000, 0.896360380000000, 0.801152770000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.896360380000000, 0.396360380000000, 0.198847230000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.603639620000000, 0.896360380000000, 0.198847230000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.396360380000000, 0.103639620000000, 0.198847230000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.103639620000000, 0.603639620000000, 0.198847230000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.353254660000000, 0.853254660000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.146745340000000, 0.353254660000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.853254660000000, 0.646745340000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.646745340000000, 0.146745340000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 14 - symbol: Si # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 15 - symbol: Si # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 16 - symbol: Cs # 17 coordinates: [ 0.693940420000000, 0.193940420000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 17 - symbol: Cs # 18 coordinates: [ 0.806059580000000, 0.693940420000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 18 - symbol: Cs # 19 coordinates: [ 0.193940420000000, 0.306059580000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 19 - symbol: Cs # 20 coordinates: [ 0.306059580000000, 0.806059580000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 20 - symbol: Cs # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 21 - symbol: Cs # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 22supercell: lattice: - [ 8.232937750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.232937750000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.227010920000000 ] # c points: - symbol: F # 1 coordinates: [ 0.896360380000000, 0.396360380000000, 0.400576385000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.896360380000000, 0.396360380000000, 0.900576385000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.103639620000000, 0.603639620000000, 0.400576385000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.103639620000000, 0.603639620000000, 0.900576385000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 5 coordinates: [ 0.396360380000000, 0.103639620000000, 0.400576385000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.396360380000000, 0.103639620000000, 0.900576385000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.603639620000000, 0.896360380000000, 0.400576385000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.603639620000000, 0.896360380000000, 0.900576385000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.896360380000000, 0.396360380000000, 0.099423615000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.896360380000000, 0.396360380000000, 0.599423615000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.603639620000000, 0.896360380000000, 0.099423615000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.603639620000000, 0.896360380000000, 0.599423615000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.396360380000000, 0.103639620000000, 0.099423615000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.396360380000000, 0.103639620000000, 0.599423615000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.103639620000000, 0.603639620000000, 0.099423615000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.103639620000000, 0.603639620000000, 0.599423615000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.353254660000000, 0.853254660000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.353254660000000, 0.853254660000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.146745340000000, 0.353254660000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.146745340000000, 0.353254660000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 25 coordinates: [ 0.853254660000000, 0.646745340000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.853254660000000, 0.646745340000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.646745340000000, 0.146745340000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.646745340000000, 0.146745340000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 27 - symbol: Si # 29 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 29 - symbol: Si # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 31 - symbol: Si # 32 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 31 - symbol: Cs # 33 coordinates: [ 0.693940420000000, 0.193940420000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 34 coordinates: [ 0.693940420000000, 0.193940420000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 33 - symbol: Cs # 35 coordinates: [ 0.806059580000000, 0.693940420000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 36 coordinates: [ 0.806059580000000, 0.693940420000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 35 - symbol: Cs # 37 coordinates: [ 0.193940420000000, 0.306059580000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 38 coordinates: [ 0.193940420000000, 0.306059580000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 37 - symbol: Cs # 39 coordinates: [ 0.306059580000000, 0.806059580000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 40 coordinates: [ 0.306059580000000, 0.806059580000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 39 - symbol: Cs # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 41 - symbol: Cs # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 43 - symbol: Cs # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 43born_effective_charge:- # 1 (F) - [ -0.985531140000000, -0.122269280000000, -0.213792270000000 ] - [ -0.122269280000000, -0.985531140000000, -0.213792270000000 ] - [ -0.228366920000000, -0.228366920000000, -1.163619810000000 ]- # 2 (F) - [ -0.985531140000000, -0.122269280000000, 0.213792270000000 ] - [ -0.122269280000000, -0.985531140000000, 0.213792270000000 ] - [ 0.228366920000000, 0.228366920000000, -1.163619810000000 ]- # 3 (F) - [ -0.985531140000000, 0.122269280000000, -0.213792270000000 ] - [ 0.122269280000000, -0.985531140000000, 0.213792270000000 ] - [ -0.228366920000000, 0.228366920000000, -1.163619810000000 ]- # 4 (F) - [ -0.985531140000000, 0.122269280000000, 0.213792270000000 ] - [ 0.122269280000000, -0.985531140000000, -0.213792270000000 ] - [ 0.228366920000000, -0.228366920000000, -1.163619810000000 ]- # 5 (F) - [ -0.985531140000000, -0.122269280000000, 0.213792270000000 ] - [ -0.122269280000000, -0.985531140000000, 0.213792270000000 ] - [ 0.228366920000000, 0.228366920000000, -1.163619810000000 ]- # 6 (F) - [ -0.985531140000000, 0.122269280000000, -0.213792270000000 ] - [ 0.122269280000000, -0.985531140000000, 0.213792270000000 ] - [ -0.228366920000000, 0.228366920000000, -1.163619810000000 ]- # 7 (F) - [ -0.985531140000000, 0.122269280000000, 0.213792270000000 ] - [ 0.122269280000000, -0.985531140000000, -0.213792270000000 ] - [ 0.228366920000000, -0.228366920000000, -1.163619810000000 ]- # 8 (F) - [ -0.985531140000000, -0.122269280000000, -0.213792270000000 ] - [ -0.122269280000000, -0.985531140000000, -0.213792270000000 ] - [ -0.228366920000000, -0.228366920000000, -1.163619810000000 ]- # 9 (F) - [ -1.329739290000000, -0.017999660000000, 0.000000000000000 ] - [ 0.017999670000000, -1.329739290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.272799350000000 ]- # 10 (F) - [ -1.329739290000000, 0.017999660000000, 0.000000000000000 ] - [ -0.017999670000000, -1.329739290000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.272799350000000 ]- # 11 (F) - [ -1.070410470000000, -0.203360680000000, 0.000000000000000 ] - [ -0.203360680000000, -1.070410470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.955399640000000 ]- # 12 (F) - [ -1.070410470000000, 0.203360680000000, 0.000000000000000 ] - [ 0.203360680000000, -1.070410470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.955399640000000 ]- # 13 (F) - [ -1.070410470000000, 0.203360680000000, 0.000000000000000 ] - [ 0.203360680000000, -1.070410470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.955399640000000 ]- # 14 (F) - [ -1.070410470000000, -0.203360680000000, 0.000000000000000 ] - [ -0.203360680000000, -1.070410470000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.955399640000000 ]- # 15 (Si) - [ 3.374392650000000, 0.059278190000000, 0.000000000000000 ] - [ 0.059278190000000, 3.374392650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.677392790000000 ]- # 16 (Si) - [ 3.374392650000000, -0.059278190000000, 0.000000000000000 ] - [ -0.059278190000000, 3.374392650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.677392790000000 ]- # 17 (Cs) - [ 1.359847330000000, -0.028163330000000, 0.000000000000000 ] - [ -0.028163330000000, 1.359847330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.378894790000000 ]- # 18 (Cs) - [ 1.359847330000000, 0.028163330000000, 0.000000000000000 ] - [ 0.028163330000000, 1.359847330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.378894790000000 ]- # 19 (Cs) - [ 1.359847330000000, 0.028163330000000, 0.000000000000000 ] - [ 0.028163330000000, 1.359847330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.378894790000000 ]- # 20 (Cs) - [ 1.359847330000000, -0.028163330000000, 0.000000000000000 ] - [ -0.028163330000000, 1.359847330000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.378894790000000 ]- # 21 (Cs) - [ 1.318597480000000, 0.002645860000000, 0.000000000000000 ] - [ -0.002645860000000, 1.318597480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.402895480000000 ]- # 22 (Cs) - [ 1.318597480000000, -0.002645860000000, 0.000000000000000 ] - [ 0.002645860000000, 1.318597480000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.402895480000000 ]dielectric_constant: - [ 2.268707870000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.268707870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.291784020000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0870544100000000, -0.0365013600000000, -0.0489793700000000 ] - [ -0.0001559800000000, 0.0000578500000000, 0.0003161500000000 ] - [ 0.0157719500000000, 0.0222285200000000, 0.0005907100000000 ] - [ -0.0001583700000000, 0.0000394100000000, 0.0002135000000000 ] - [ 0.0011854900000000, -0.0001732600000000, 0.0000092400000000 ] - [ 0.0002650500000000, -0.0000979400000000, 0.0003157000000000 ] - [ 0.0006356400000000, 0.0001689300000000, -0.0003355200000000 ] - [ 0.0000560900000000, 0.0000974000000000, 0.0003255700000000 ] - [ -0.0007231200000000, -0.0002417100000000, 0.0006085900000000 ] - [ -0.0056057000000000, 0.0004974400000000, -0.0012666500000000 ] - [ 0.0005555900000000, 0.0001410400000000, 0.0005793900000000 ] - [ 0.0002816400000000, 0.0002896200000000, -0.0004197500000000 ] - [ 0.0007638600000000, -0.0001446200000000, -0.0000655200000000 ] - [ 0.0009662300000000, -0.0002946300000000, -0.0003565000000000 ] - [ -0.0003942100000000, 0.0000432200000000, -0.0001947600000000 ] - [ -0.0006456100000000, 0.0016363900000000, 0.0022818100000000 ] - [ -0.0013188400000000, -0.0001042400000000, -0.0002780900000000 ] - [ -0.0002041100000000, -0.0001137800000000, 0.0002151900000000 ] - [ 0.0019573800000000, -0.0004533200000000, 0.0005674700000000 ] - [ 0.0002535100000000, 0.0000391900000000, -0.0000981000000000 ] - [ 0.0002241600000000, 0.0000697700000000, 0.0000801500000000 ] - [ 0.0007807400000000, 0.0003008600000000, -0.0000104800000000 ] - [ -0.0003172100000000, 0.0001560800000000, 0.0000026700000000 ] - [ 0.0255899900000000, -0.0039200900000000, 0.0195025700000000 ] - [ -0.0001962700000000, 0.0000337500000000, 0.0002733200000000 ] - [ -0.0048133800000000, -0.0070081600000000, -0.0040202800000000 ] - [ 0.0002482900000000, 0.0001153900000000, 0.0005254100000000 ] - [ 0.0017304600000000, 0.0018469900000000, -0.0009390700000000 ] - [ -0.0010744000000000, -0.0000714800000000, -0.0009687600000000 ] - [ -0.0032602800000000, -0.0010649700000000, 0.0009096100000000 ] - [ 0.0011463100000000, 0.0000458100000000, -0.0007009700000000 ] - [ 0.0525625700000000, 0.0207877400000000, 0.0303274500000000 ] - [ 0.0010337200000000, 0.0007228800000000, 0.0006067000000000 ] - [ 0.0000797900000000, 0.0000079000000000, 0.0001347600000000 ] - [ 0.0011900600000000, 0.0004625900000000, -0.0000456900000000 ] - [ 0.0002948900000000, -0.0000599900000000, -0.0000476100000000 ] - [ 0.0018136300000000, 0.0002720800000000, 0.0003078600000000 ] - [ -0.0001959500000000, 0.0002066600000000, -0.0011657000000000 ] - [ -0.0008856900000000, -0.0005082900000000, 0.0007917300000000 ] - [ -0.0002754800000000, -0.0000953800000000, -0.0002815200000000 ] - [ -0.0003057600000000, 0.0000284500000000, -0.0003080400000000 ] - [ -0.0034791500000000, 0.0003913600000000, 0.0010250900000000 ] - [ 0.0003010100000000, 0.0000406700000000, -0.0002666100000000 ] - [ 0.0013758700000000, 0.0001252300000000, 0.0002383500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0855663700000000, 0.0352630500000000, 0.0472564000000000 ] - [ 0.0001607900000000, -0.0000515300000000, -0.0002581500000000 ] - [ -0.0155831100000000, -0.0218350200000000, -0.0005225400000000 ] - 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