# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d6278b62-d6b8-47b4-9ff0-d4f1f35a20ca/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 K3SiF7 / P4/mbm (127) / materials id 13859](https://mdr.nims.go.jp/datasets/2861277a-f1a7-4f76-802f-3bdecaf82146) ## 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: - [ 7.703299580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.703299580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.572192230000000 ] # c points: - symbol: F # 1 coordinates: [ 0.609697510000000, 0.109697510000000, 0.781313790000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.390302490000000, 0.890302490000000, 0.781313790000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.109697510000000, 0.390302490000000, 0.781313790000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.890302490000000, 0.609697510000000, 0.781313790000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.609697510000000, 0.109697510000000, 0.218686210000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.890302490000000, 0.609697510000000, 0.218686210000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.109697510000000, 0.390302490000000, 0.218686210000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.390302490000000, 0.890302490000000, 0.218686210000000 ] 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: [ 0.156410720000000, 0.656410720000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.343589280000000, 0.156410720000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.656410720000000, 0.843589280000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.843589280000000, 0.343589280000000, 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: K # 17 coordinates: [ 0.807510530000000, 0.307510530000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.692489470000000, 0.807510530000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 19 coordinates: [ 0.307510530000000, 0.192489470000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 20 coordinates: [ 0.192489470000000, 0.692489470000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: K # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reciprocal_lattice: # without 2pi - [ 0.129814502164279, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.129814502164279, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.179462581103380 ] # c*unit_cell: lattice: - [ 7.703299580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.703299580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.572192230000000 ] # c points: - symbol: F # 1 coordinates: [ 0.609697510000000, 0.109697510000000, 0.781313790000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.390302490000000, 0.890302490000000, 0.781313790000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.109697510000000, 0.390302490000000, 0.781313790000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.890302490000000, 0.609697510000000, 0.781313790000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.609697510000000, 0.109697510000000, 0.218686210000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.890302490000000, 0.609697510000000, 0.218686210000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.109697510000000, 0.390302490000000, 0.218686210000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.390302490000000, 0.890302490000000, 0.218686210000000 ] 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: [ 0.156410720000000, 0.656410720000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.343589280000000, 0.156410720000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.656410720000000, 0.843589280000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.843589280000000, 0.343589280000000, 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: K # 17 coordinates: [ 0.807510530000000, 0.307510530000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.692489470000000, 0.807510530000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 18 - symbol: K # 19 coordinates: [ 0.307510530000000, 0.192489470000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 19 - symbol: K # 20 coordinates: [ 0.192489470000000, 0.692489470000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 20 - symbol: K # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 21 - symbol: K # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 22supercell: lattice: - [ 7.703299580000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.703299580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.144384459999999 ] # c points: - symbol: F # 1 coordinates: [ 0.609697510000000, 0.109697510000000, 0.390656895000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.609697510000000, 0.109697510000000, 0.890656895000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.390302490000000, 0.890302490000000, 0.390656895000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.390302490000000, 0.890302490000000, 0.890656895000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 5 coordinates: [ 0.109697510000000, 0.390302490000000, 0.390656895000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.109697510000000, 0.390302490000000, 0.890656895000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.890302490000000, 0.609697510000000, 0.390656895000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.890302490000000, 0.609697510000000, 0.890656895000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.609697510000000, 0.109697510000000, 0.109343105000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.609697510000000, 0.109697510000000, 0.609343105000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.890302490000000, 0.609697510000000, 0.109343105000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.890302490000000, 0.609697510000000, 0.609343105000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.109697510000000, 0.390302490000000, 0.109343105000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.109697510000000, 0.390302490000000, 0.609343105000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.390302490000000, 0.890302490000000, 0.109343105000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.390302490000000, 0.890302490000000, 0.609343105000000 ] 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: [ 0.156410720000000, 0.656410720000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.156410720000000, 0.656410720000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.343589280000000, 0.156410720000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.343589280000000, 0.156410720000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 25 coordinates: [ 0.656410720000000, 0.843589280000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.656410720000000, 0.843589280000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.843589280000000, 0.343589280000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.843589280000000, 0.343589280000000, 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: K # 33 coordinates: [ 0.807510530000000, 0.307510530000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 34 coordinates: [ 0.807510530000000, 0.307510530000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 33 - symbol: K # 35 coordinates: [ 0.692489470000000, 0.807510530000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 35 - symbol: K # 36 coordinates: [ 0.692489470000000, 0.807510530000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 35 - symbol: K # 37 coordinates: [ 0.307510530000000, 0.192489470000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 38 coordinates: [ 0.307510530000000, 0.192489470000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 37 - symbol: K # 39 coordinates: [ 0.192489470000000, 0.692489470000000, 0.250000000000000 ] mass: 39.098300 reduced_to: 39 - symbol: K # 40 coordinates: [ 0.192489470000000, 0.692489470000000, 0.750000000000000 ] mass: 39.098300 reduced_to: 39 - symbol: K # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 41 - symbol: K # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 43 - symbol: K # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 43born_effective_charge:- # 1 (F) - [ -0.913758020000000, -0.134018440000000, 0.203672120000000 ] - [ -0.134018440000000, -0.913758020000000, 0.203672120000000 ] - [ 0.208190330000000, 0.208190330000000, -1.065692030000000 ]- # 2 (F) - [ -0.913758020000000, -0.134018440000000, -0.203672120000000 ] - [ -0.134018440000000, -0.913758020000000, -0.203672120000000 ] - [ -0.208190330000000, -0.208190330000000, -1.065692030000000 ]- # 3 (F) - [ -0.913758020000000, 0.134018440000000, 0.203672120000000 ] - [ 0.134018440000000, -0.913758020000000, -0.203672120000000 ] - [ 0.208190330000000, -0.208190330000000, -1.065692030000000 ]- # 4 (F) - [ -0.913758020000000, 0.134018440000000, -0.203672120000000 ] - [ 0.134018440000000, -0.913758020000000, 0.203672120000000 ] - [ -0.208190330000000, 0.208190330000000, -1.065692030000000 ]- # 5 (F) - [ -0.913758020000000, -0.134018440000000, -0.203672120000000 ] - [ -0.134018440000000, -0.913758020000000, -0.203672120000000 ] - [ -0.208190330000000, -0.208190330000000, -1.065692030000000 ]- # 6 (F) - [ -0.913758020000000, 0.134018440000000, 0.203672120000000 ] - [ 0.134018440000000, -0.913758020000000, -0.203672120000000 ] - [ 0.208190330000000, -0.208190330000000, -1.065692030000000 ]- # 7 (F) - [ -0.913758020000000, 0.134018440000000, -0.203672120000000 ] - [ 0.134018440000000, -0.913758020000000, 0.203672120000000 ] - [ -0.208190330000000, 0.208190330000000, -1.065692030000000 ]- # 8 (F) - [ -0.913758020000000, -0.134018440000000, 0.203672120000000 ] - [ -0.134018440000000, -0.913758020000000, 0.203672120000000 ] - [ 0.208190330000000, 0.208190330000000, -1.065692030000000 ]- # 9 (F) - [ -1.137040570000000, 0.010816610000000, 0.000000000000000 ] - [ -0.010816610000000, -1.137040570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.154148420000000 ]- # 10 (F) - [ -1.137040570000000, -0.010816610000000, 0.000000000000000 ] - [ 0.010816610000000, -1.137040570000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.154148420000000 ]- # 11 (F) - [ -1.007059040000000, -0.229523190000000, 0.000000000000000 ] - [ -0.229523190000000, -1.007059040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.829553230000000 ]- # 12 (F) - [ -1.007059040000000, 0.229523190000000, 0.000000000000000 ] - [ 0.229523190000000, -1.007059040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.829553230000000 ]- # 13 (F) - [ -1.007059040000000, 0.229523190000000, 0.000000000000000 ] - [ 0.229523190000000, -1.007059040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.829553230000000 ]- # 14 (F) - [ -1.007059040000000, -0.229523190000000, 0.000000000000000 ] - [ -0.229523190000000, -1.007059040000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.829553230000000 ]- # 15 (Si) - [ 3.266294000000000, -0.008390020000000, 0.000000000000000 ] - [ -0.008390020000000, 3.266294000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.445693300000000 ]- # 16 (Si) - [ 3.266294000000000, 0.008390020000000, 0.000000000000000 ] - [ 0.008390020000000, 3.266294000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.445693300000000 ]- # 17 (K) - [ 1.172912910000000, 0.040195710000000, 0.000000000000000 ] - [ 0.040195710000000, 1.172912910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.216967770000000 ]- # 18 (K) - [ 1.172912910000000, -0.040195710000000, 0.000000000000000 ] - [ -0.040195710000000, 1.172912910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.216967770000000 ]- # 19 (K) - [ 1.172912910000000, -0.040195710000000, 0.000000000000000 ] - [ -0.040195710000000, 1.172912910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.216967770000000 ]- # 20 (K) - [ 1.172912910000000, 0.040195710000000, 0.000000000000000 ] - [ 0.040195710000000, 1.172912910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.216967770000000 ]- # 21 (K) - [ 1.194070910000000, -0.008496920000000, 0.000000000000000 ] - [ 0.008496920000000, 1.194070910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.196394150000000 ]- # 22 (K) - [ 1.194070910000000, 0.008496920000000, 0.000000000000000 ] - [ -0.008496920000000, 1.194070910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.196394150000000 ]dielectric_constant: - [ 1.978942460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.978942460000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.002914350000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0918404900000000, -0.0411273900000000, 0.0509973100000000 ] - [ -0.0001653200000000, 0.0000370700000000, -0.0006169300000000 ] - [ 0.0164484300000000, 0.0233710000000000, -0.0010597600000000 ] - [ -0.0001853000000000, -0.0000114500000000, -0.0004624800000000 ] - [ 0.0016077000000000, -0.0002163000000000, -0.0001666700000000 ] - [ 0.0002654800000000, -0.0000836900000000, -0.0005175100000000 ] - [ 0.0008277200000000, 0.0002205000000000, 0.0001083400000000 ] - [ 0.0000652700000000, 0.0000825600000000, -0.0004776300000000 ] - [ -0.0010642200000000, -0.0003888500000000, -0.0008380700000000 ] - [ -0.0056578400000000, 0.0006319000000000, 0.0014201700000000 ] - [ 0.0004507700000000, 0.0000572900000000, -0.0003133100000000 ] - [ 0.0005077000000000, 0.0004822200000000, 0.0007180400000000 ] - [ 0.0006426200000000, -0.0000566200000000, 0.0002086500000000 ] - [ 0.0014775800000000, -0.0004741100000000, 0.0005876600000000 ] - [ -0.0004472100000000, -0.0001038200000000, 0.0006352200000000 ] - [ -0.0008412600000000, 0.0016931400000000, -0.0020757000000000 ] - [ 0.0031495200000000, -0.0007718600000000, -0.0010340000000000 ] - [ 0.0004039900000000, 0.0000508200000000, -0.0000301500000000 ] - [ -0.0013570300000000, 0.0001038600000000, 0.0004341400000000 ] - [ -0.0003003500000000, -0.0001041900000000, -0.0002852200000000 ] - [ -0.0000381600000000, -0.0002118200000000, -0.0001075400000000 ] - [ 0.0008899600000000, 0.0002926500000000, -0.0000620800000000 ] - [ -0.0000373500000000, -0.0002147900000000, -0.0000633600000000 ] - [ 0.0253757300000000, -0.0037781700000000, -0.0196695000000000 ] - [ -0.0005515500000000, 0.0002350600000000, -0.0002976000000000 ] - [ -0.0056071600000000, -0.0071084600000000, 0.0043397700000000 ] - [ 0.0005094000000000, 0.0004192700000000, -0.0004917000000000 ] - [ 0.0036740400000000, 0.0041392000000000, 0.0021626900000000 ] - [ 0.0014879100000000, 0.0004689600000000, 0.0008983900000000 ] - [ 0.0545730200000000, 0.0208177800000000, -0.0312320000000000 ] - [ -0.0010598200000000, -0.0001257000000000, 0.0009961000000000 ] - [ -0.0048994500000000, -0.0017128200000000, -0.0010388500000000 ] - [ 0.0022651600000000, 0.0015772400000000, -0.0017924000000000 ] - [ 0.0000314800000000, -0.0000091500000000, -0.0002069100000000 ] - [ 0.0016665600000000, 0.0009426900000000, 0.0002683300000000 ] - [ 0.0004095100000000, -0.0001431700000000, 0.0000104700000000 ] - [ 0.0014974400000000, 0.0004635400000000, -0.0007998800000000 ] - [ -0.0001975400000000, 0.0002891300000000, 0.0013798000000000 ] - [ -0.0010855800000000, -0.0004883100000000, -0.0009341900000000 ] - [ -0.0002894700000000, -0.0000952700000000, 0.0003732700000000 ] - [ 0.0002586600000000, -0.0000269300000000, 0.0002270000000000 ] - [ 0.0015781200000000, 0.0002549700000000, -0.0001146900000000 ] - [ -0.0003064600000000, 0.0000469500000000, 0.0004647300000000 ] - [ -0.0041321500000000, 0.0005750900000000, -0.0015419300000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0935203600000000, 0.0423324000000000, -0.0532238000000000 ] - [ 0.0001519900000000, -0.0000472000000000, 0.0001876700000000 ] - 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