# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a8d0dbab-b6e3-48e7-943b-01d25786b009/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 Rb3SiF7 / P4/mbm (127) / materials id 12243](https://mdr.nims.go.jp/datasets/5a417f64-c07c-4dfb-a5da-e0f7049be7fd) ## 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: - [ 7.941397890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.941397890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.824781340000000 ] # c points: - symbol: F # 1 coordinates: [ 0.893039670000000, 0.393039670000000, 0.791049190000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.106960330000000, 0.606960330000000, 0.791049190000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.393039670000000, 0.106960330000000, 0.791049190000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.606960330000000, 0.893039670000000, 0.791049190000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.893039670000000, 0.393039670000000, 0.208950810000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.606960330000000, 0.893039670000000, 0.208950810000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.393039670000000, 0.106960330000000, 0.208950810000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.106960330000000, 0.606960330000000, 0.208950810000000 ] 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: [ 0.348059610000000, 0.848059610000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.151940390000000, 0.348059610000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.848059610000000, 0.651940390000000, 0.000000000000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.651940390000000, 0.151940390000000, 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: Rb # 17 coordinates: [ 0.692908630000000, 0.192908630000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 18 coordinates: [ 0.807091370000000, 0.692908630000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 19 coordinates: [ 0.192908630000000, 0.307091370000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 20 coordinates: [ 0.307091370000000, 0.807091370000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Rb # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.125922414901188, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.125922414901188, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.171680264310145 ] # c*unit_cell: lattice: - [ 7.941397890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.941397890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.824781340000000 ] # c points: - symbol: F # 1 coordinates: [ 0.893039670000000, 0.393039670000000, 0.791049190000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.106960330000000, 0.606960330000000, 0.791049190000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.393039670000000, 0.106960330000000, 0.791049190000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.606960330000000, 0.893039670000000, 0.791049190000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.893039670000000, 0.393039670000000, 0.208950810000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.606960330000000, 0.893039670000000, 0.208950810000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.393039670000000, 0.106960330000000, 0.208950810000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.106960330000000, 0.606960330000000, 0.208950810000000 ] 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: [ 0.348059610000000, 0.848059610000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.151940390000000, 0.348059610000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.848059610000000, 0.651940390000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.651940390000000, 0.151940390000000, 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: Rb # 17 coordinates: [ 0.692908630000000, 0.192908630000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.807091370000000, 0.692908630000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 19 coordinates: [ 0.192908630000000, 0.307091370000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.307091370000000, 0.807091370000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 20 - symbol: Rb # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 22supercell: lattice: - [ 7.941397890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.941397890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.649562680000001 ] # c points: - symbol: F # 1 coordinates: [ 0.893039670000000, 0.393039670000000, 0.395524595000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.893039670000000, 0.393039670000000, 0.895524595000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.106960330000000, 0.606960330000000, 0.395524595000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.106960330000000, 0.606960330000000, 0.895524595000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 5 coordinates: [ 0.393039670000000, 0.106960330000000, 0.395524595000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.393039670000000, 0.106960330000000, 0.895524595000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.606960330000000, 0.893039670000000, 0.395524595000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.606960330000000, 0.893039670000000, 0.895524595000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.893039670000000, 0.393039670000000, 0.104475405000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.893039670000000, 0.393039670000000, 0.604475405000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.606960330000000, 0.893039670000000, 0.104475405000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.606960330000000, 0.893039670000000, 0.604475405000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.393039670000000, 0.106960330000000, 0.104475405000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.393039670000000, 0.106960330000000, 0.604475405000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.106960330000000, 0.606960330000000, 0.104475405000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.106960330000000, 0.606960330000000, 0.604475405000000 ] 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: [ 0.348059610000000, 0.848059610000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.348059610000000, 0.848059610000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.151940390000000, 0.348059610000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.151940390000000, 0.348059610000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 25 coordinates: [ 0.848059610000000, 0.651940390000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.848059610000000, 0.651940390000000, 0.500000000000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.651940390000000, 0.151940390000000, 0.000000000000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.651940390000000, 0.151940390000000, 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: Rb # 33 coordinates: [ 0.692908630000000, 0.192908630000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 34 coordinates: [ 0.692908630000000, 0.192908630000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 33 - symbol: Rb # 35 coordinates: [ 0.807091370000000, 0.692908630000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 35 - symbol: Rb # 36 coordinates: [ 0.807091370000000, 0.692908630000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 35 - symbol: Rb # 37 coordinates: [ 0.192908630000000, 0.307091370000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 38 coordinates: [ 0.192908630000000, 0.307091370000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 37 - symbol: Rb # 39 coordinates: [ 0.307091370000000, 0.807091370000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 39 - symbol: Rb # 40 coordinates: [ 0.307091370000000, 0.807091370000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 39 - symbol: Rb # 41 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 42 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 41 - symbol: Rb # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 43 - symbol: Rb # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 43born_effective_charge:- # 1 (F) - [ -0.937346710000000, -0.129645260000000, -0.207629820000000 ] - [ -0.129645260000000, -0.937346710000000, -0.207629820000000 ] - [ -0.215880070000000, -0.215880070000000, -1.098912700000000 ]- # 2 (F) - [ -0.937346710000000, -0.129645260000000, 0.207629820000000 ] - [ -0.129645260000000, -0.937346710000000, 0.207629820000000 ] - [ 0.215880070000000, 0.215880070000000, -1.098912700000000 ]- # 3 (F) - [ -0.937346710000000, 0.129645260000000, -0.207629820000000 ] - [ 0.129645260000000, -0.937346710000000, 0.207629820000000 ] - [ -0.215880070000000, 0.215880070000000, -1.098912700000000 ]- # 4 (F) - [ -0.937346710000000, 0.129645260000000, 0.207629820000000 ] - [ 0.129645260000000, -0.937346710000000, -0.207629820000000 ] - [ 0.215880070000000, -0.215880070000000, -1.098912700000000 ]- # 5 (F) - [ -0.937346710000000, -0.129645260000000, 0.207629820000000 ] - [ -0.129645260000000, -0.937346710000000, 0.207629820000000 ] - [ 0.215880070000000, 0.215880070000000, -1.098912700000000 ]- # 6 (F) - [ -0.937346710000000, 0.129645260000000, -0.207629820000000 ] - [ 0.129645260000000, -0.937346710000000, 0.207629820000000 ] - [ -0.215880070000000, 0.215880070000000, -1.098912700000000 ]- # 7 (F) - [ -0.937346710000000, 0.129645260000000, 0.207629820000000 ] - [ 0.129645260000000, -0.937346710000000, -0.207629820000000 ] - [ 0.215880070000000, -0.215880070000000, -1.098912700000000 ]- # 8 (F) - [ -0.937346710000000, -0.129645260000000, -0.207629820000000 ] - [ -0.129645260000000, -0.937346710000000, -0.207629820000000 ] - [ -0.215880070000000, -0.215880070000000, -1.098912700000000 ]- # 9 (F) - [ -1.196075430000000, -0.013431490000000, 0.000000000000000 ] - [ 0.013431490000000, -1.196075430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.190903800000000 ]- # 10 (F) - [ -1.196075430000000, 0.013431490000000, 0.000000000000000 ] - [ -0.013431490000000, -1.196075430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.190903800000000 ]- # 11 (F) - [ -1.027711090000000, -0.220190990000000, 0.000000000000000 ] - [ -0.220190990000000, -1.027711090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.872931550000000 ]- # 12 (F) - [ -1.027711090000000, 0.220190990000000, 0.000000000000000 ] - [ 0.220190990000000, -1.027711090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.872931550000000 ]- # 13 (F) - [ -1.027711090000000, 0.220190990000000, 0.000000000000000 ] - [ 0.220190990000000, -1.027711090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.872931550000000 ]- # 14 (F) - [ -1.027711090000000, -0.220190990000000, 0.000000000000000 ] - [ -0.220190990000000, -1.027711090000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.872931550000000 ]- # 15 (Si) - [ 3.304404770000000, 0.029420030000000, 0.000000000000000 ] - [ 0.029420030000000, 3.304404770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.531721200000000 ]- # 16 (Si) - [ 3.304404770000000, -0.029420030000000, 0.000000000000000 ] - [ -0.029420030000000, 3.304404770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.531721200000001 ]- # 17 (Rb) - [ 1.231976500000000, 0.013820870000000, 0.000000000000000 ] - [ 0.013820870000000, 1.231976500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.266878630000000 ]- # 18 (Rb) - [ 1.231976500000000, -0.013820870000000, 0.000000000000000 ] - [ -0.013820870000000, 1.231976500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.266878630000000 ]- # 19 (Rb) - [ 1.231976500000000, -0.013820870000000, 0.000000000000000 ] - [ -0.013820870000000, 1.231976500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.266878630000000 ]- # 20 (Rb) - [ 1.231976500000000, 0.013820870000000, 0.000000000000000 ] - [ 0.013820870000000, 1.231976500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.266878630000000 ]- # 21 (Rb) - [ 1.232526670000000, 0.005895230000000, 0.000000000000000 ] - [ -0.005895230000000, 1.232526670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.266939230000000 ]- # 22 (Rb) - [ 1.232526670000000, -0.005895230000000, 0.000000000000000 ] - [ 0.005895230000000, 1.232526670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.266939230000000 ]dielectric_constant: - [ 2.075071220000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.075071220000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.101477440000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0904904100000000, -0.0391124400000000, -0.0511164000000000 ] - [ -0.0000111900000000, 0.0001992700000000, 0.0003402100000000 ] - [ 0.0159796900000000, 0.0227871900000000, 0.0007712700000000 ] - [ -0.0003203100000000, -0.0001334700000000, 0.0002169900000000 ] - [ 0.0015470800000000, -0.0003526000000000, -0.0000309700000000 ] - [ 0.0004239700000000, -0.0002418500000000, 0.0002973900000000 ] - [ 0.0005919400000000, 0.0003467300000000, -0.0003425800000000 ] - [ -0.0000820200000000, 0.0002397100000000, 0.0002833700000000 ] - [ -0.0006921600000000, -0.0001614400000000, 0.0008295300000000 ] - [ -0.0055016900000000, 0.0007104900000000, -0.0013645900000000 ] - [ 0.0003661600000000, 0.0002551700000000, 0.0005676100000000 ] - [ 0.0002574200000000, 0.0005324100000000, -0.0004440700000000 ] - [ 0.0008623000000000, -0.0002586300000000, -0.0000220000000000 ] - [ 0.0013873100000000, -0.0005403600000000, -0.0003580700000000 ] - [ -0.0005635100000000, -0.0001740500000000, -0.0002799700000000 ] - [ -0.0009219000000000, 0.0015142100000000, 0.0022979100000000 ] - [ -0.0013040300000000, 0.0000180500000000, -0.0003474700000000 ] - [ -0.0002449600000000, -0.0001072500000000, 0.0002477400000000 ] - [ 0.0025167000000000, -0.0005931900000000, 0.0007989100000000 ] - [ 0.0003283000000000, 0.0000440000000000, -0.0000310400000000 ] - [ 0.0003141600000000, 0.0001450600000000, 0.0000922200000000 ] - [ 0.0010618500000000, 0.0005216300000000, 0.0000249700000000 ] - [ -0.0003929800000000, 0.0001943400000000, 0.0000321800000000 ] - [ 0.0254684300000000, -0.0036476100000000, 0.0198322100000000 ] - [ -0.0001477300000000, -0.0000778200000000, 0.0002815700000000 ] - [ -0.0049865400000000, -0.0073796500000000, -0.0042458600000000 ] - [ 0.0001678100000000, 0.0000459100000000, 0.0005022400000000 ] - [ 0.0024191300000000, 0.0026563700000000, -0.0014283500000000 ] - [ -0.0010869800000000, -0.0000983800000000, -0.0009918700000000 ] - [ -0.0041119800000000, -0.0013969000000000, 0.0009738700000000 ] - [ 0.0013267400000000, 0.0002335500000000, -0.0008045500000000 ] - [ 0.0541044600000000, 0.0214060500000000, 0.0316133500000000 ] - [ 0.0016025700000000, 0.0010780200000000, 0.0012964400000000 ] - [ -0.0000751800000000, -0.0001336700000000, 0.0001724000000000 ] - [ 0.0015720400000000, 0.0005459700000000, -0.0001336900000000 ] - [ 0.0004786200000000, -0.0002215200000000, -0.0000253300000000 ] - [ 0.0017857700000000, 0.0004154000000000, 0.0003560400000000 ] - [ -0.0003067600000000, 0.0003672600000000, -0.0012494000000000 ] - [ -0.0008331200000000, -0.0003666700000000, 0.0008492900000000 ] - [ -0.0001481600000000, 0.0000342400000000, -0.0003244400000000 ] - [ -0.0002994500000000, 0.0000354100000000, -0.0003719600000000 ] - [ -0.0038060600000000, 0.0004959800000000, 0.0013080400000000 ] - [ 0.0002853300000000, 0.0000109100000000, -0.0002506200000000 ] - [ 0.0014793600000000, 0.0001641700000000, 0.0001774700000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0891344100000000, 0.0381898600000000, 0.0493724900000000 ] - [ 0.0003057900000000, 0.0000934700000000, -0.0003375500000000 ] - [ -0.0160651000000000, -0.0226636600000000, -0.0007495200000000 ] - 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