# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dc76247e-cb7e-4cc5-b58f-8a277d90730b/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 Rb3SbSe3 / P2_13 (198) / materials id 17912](https://mdr.nims.go.jp/datasets/279865bd-04c5-48e2-9457-ebaf5ec021ee) ## 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: - [ 10.149686330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.149686330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.149686330000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.213692790000000, 0.601945120000000, 0.495598330000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.495598330000000, 0.213692790000000, 0.601945120000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.601945120000000, 0.495598330000000, 0.213692790000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.898054880000000, 0.504401670000000, 0.713692790000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.995598330000000, 0.286307210000000, 0.398054880000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.398054880000000, 0.995598330000000, 0.286307210000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.004401670000000, 0.786307210000000, 0.101945120000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.504401670000000, 0.713692790000000, 0.898054880000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.101945120000000, 0.004401670000000, 0.786307210000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.713692790000000, 0.898054880000000, 0.504401670000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.786307210000000, 0.101945120000000, 0.004401670000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.286307210000000, 0.398054880000000, 0.995598330000000 ] mass: 78.960000 - symbol: Rb # 13 coordinates: [ 0.317724180000000, 0.317724180000000, 0.317724180000000 ] mass: 85.467800 - symbol: Rb # 14 coordinates: [ 0.182275820000000, 0.682275820000000, 0.817724180000000 ] mass: 85.467800 - symbol: Rb # 15 coordinates: [ 0.817724180000000, 0.182275820000000, 0.682275820000000 ] mass: 85.467800 - symbol: Rb # 16 coordinates: [ 0.682275820000000, 0.817724180000000, 0.182275820000000 ] mass: 85.467800 - symbol: Rb # 17 coordinates: [ 0.575600810000000, 0.575600810000000, 0.575600810000000 ] mass: 85.467800 - symbol: Rb # 18 coordinates: [ 0.924399190000000, 0.424399190000000, 0.075600810000000 ] mass: 85.467800 - symbol: Rb # 19 coordinates: [ 0.075600810000000, 0.924399190000000, 0.424399190000000 ] mass: 85.467800 - symbol: Rb # 20 coordinates: [ 0.424399190000000, 0.075600810000000, 0.924399190000000 ] mass: 85.467800 - symbol: Rb # 21 coordinates: [ 0.812433240000000, 0.812433240000000, 0.812433240000000 ] mass: 85.467800 - symbol: Rb # 22 coordinates: [ 0.687566760000000, 0.187566760000000, 0.312433240000000 ] mass: 85.467800 - symbol: Rb # 23 coordinates: [ 0.312433240000000, 0.687566760000000, 0.187566760000000 ] mass: 85.467800 - symbol: Rb # 24 coordinates: [ 0.187566760000000, 0.312433240000000, 0.687566760000000 ] mass: 85.467800 - symbol: Sb # 25 coordinates: [ 0.028397660000000, 0.028397660000000, 0.028397660000000 ] mass: 121.760000 - symbol: Sb # 26 coordinates: [ 0.471602340000000, 0.971602340000000, 0.528397660000000 ] mass: 121.760000 - symbol: Sb # 27 coordinates: [ 0.528397660000000, 0.471602340000000, 0.971602340000000 ] mass: 121.760000 - symbol: Sb # 28 coordinates: [ 0.971602340000000, 0.528397660000000, 0.471602340000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.098525212256486, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.098525212256486, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.098525212256486 ] # c*unit_cell: lattice: - [ 10.149686330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.149686330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.149686330000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.213692790000000, 0.601945120000000, 0.495598330000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.495598330000000, 0.213692790000000, 0.601945120000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.601945120000000, 0.495598330000000, 0.213692790000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.898054880000000, 0.504401670000000, 0.713692790000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.995598330000000, 0.286307210000000, 0.398054880000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.398054880000000, 0.995598330000000, 0.286307210000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.004401670000000, 0.786307210000000, 0.101945120000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.504401670000000, 0.713692790000000, 0.898054880000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.101945120000000, 0.004401670000000, 0.786307210000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.713692790000000, 0.898054880000000, 0.504401670000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.786307210000000, 0.101945120000000, 0.004401670000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.286307210000000, 0.398054880000000, 0.995598330000000 ] mass: 78.960000 reduced_to: 12 - symbol: Rb # 13 coordinates: [ 0.317724180000000, 0.317724180000000, 0.317724180000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.182275820000000, 0.682275820000000, 0.817724180000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 15 coordinates: [ 0.817724180000000, 0.182275820000000, 0.682275820000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 16 coordinates: [ 0.682275820000000, 0.817724180000000, 0.182275820000000 ] mass: 85.467800 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.575600810000000, 0.575600810000000, 0.575600810000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.924399190000000, 0.424399190000000, 0.075600810000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 19 coordinates: [ 0.075600810000000, 0.924399190000000, 0.424399190000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.424399190000000, 0.075600810000000, 0.924399190000000 ] mass: 85.467800 reduced_to: 20 - symbol: Rb # 21 coordinates: [ 0.812433240000000, 0.812433240000000, 0.812433240000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.687566760000000, 0.187566760000000, 0.312433240000000 ] mass: 85.467800 reduced_to: 22 - symbol: Rb # 23 coordinates: [ 0.312433240000000, 0.687566760000000, 0.187566760000000 ] mass: 85.467800 reduced_to: 23 - symbol: Rb # 24 coordinates: [ 0.187566760000000, 0.312433240000000, 0.687566760000000 ] mass: 85.467800 reduced_to: 24 - symbol: Sb # 25 coordinates: [ 0.028397660000000, 0.028397660000000, 0.028397660000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.471602340000000, 0.971602340000000, 0.528397660000000 ] mass: 121.760000 reduced_to: 26 - symbol: Sb # 27 coordinates: [ 0.528397660000000, 0.471602340000000, 0.971602340000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.971602340000000, 0.528397660000000, 0.471602340000000 ] mass: 121.760000 reduced_to: 28supercell: lattice: - [ 10.149686330000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.149686330000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.149686330000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.213692790000000, 0.601945120000000, 0.495598330000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.495598330000000, 0.213692790000000, 0.601945120000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.601945120000000, 0.495598330000000, 0.213692790000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.898054880000000, 0.504401670000000, 0.713692790000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.995598330000000, 0.286307210000000, 0.398054880000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.398054880000000, 0.995598330000000, 0.286307210000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.004401670000000, 0.786307210000000, 0.101945120000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.504401670000000, 0.713692790000000, 0.898054880000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.101945120000000, 0.004401670000000, 0.786307210000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.713692790000000, 0.898054880000000, 0.504401670000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.786307210000000, 0.101945120000000, 0.004401670000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.286307210000000, 0.398054880000000, 0.995598330000000 ] mass: 78.960000 reduced_to: 12 - symbol: Rb # 13 coordinates: [ 0.317724180000000, 0.317724180000000, 0.317724180000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.182275820000000, 0.682275820000000, 0.817724180000000 ] mass: 85.467800 reduced_to: 14 - symbol: Rb # 15 coordinates: [ 0.817724180000000, 0.182275820000000, 0.682275820000000 ] mass: 85.467800 reduced_to: 15 - symbol: Rb # 16 coordinates: [ 0.682275820000000, 0.817724180000000, 0.182275820000000 ] mass: 85.467800 reduced_to: 16 - symbol: Rb # 17 coordinates: [ 0.575600810000000, 0.575600810000000, 0.575600810000000 ] mass: 85.467800 reduced_to: 17 - symbol: Rb # 18 coordinates: [ 0.924399190000000, 0.424399190000000, 0.075600810000000 ] mass: 85.467800 reduced_to: 18 - symbol: Rb # 19 coordinates: [ 0.075600810000000, 0.924399190000000, 0.424399190000000 ] mass: 85.467800 reduced_to: 19 - symbol: Rb # 20 coordinates: [ 0.424399190000000, 0.075600810000000, 0.924399190000000 ] mass: 85.467800 reduced_to: 20 - symbol: Rb # 21 coordinates: [ 0.812433240000000, 0.812433240000000, 0.812433240000000 ] mass: 85.467800 reduced_to: 21 - symbol: Rb # 22 coordinates: [ 0.687566760000000, 0.187566760000000, 0.312433240000000 ] mass: 85.467800 reduced_to: 22 - symbol: Rb # 23 coordinates: [ 0.312433240000000, 0.687566760000000, 0.187566760000000 ] mass: 85.467800 reduced_to: 23 - symbol: Rb # 24 coordinates: [ 0.187566760000000, 0.312433240000000, 0.687566760000000 ] mass: 85.467800 reduced_to: 24 - symbol: Sb # 25 coordinates: [ 0.028397660000000, 0.028397660000000, 0.028397660000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.471602340000000, 0.971602340000000, 0.528397660000000 ] mass: 121.760000 reduced_to: 26 - symbol: Sb # 27 coordinates: [ 0.528397660000000, 0.471602340000000, 0.971602340000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.971602340000000, 0.528397660000000, 0.471602340000000 ] mass: 121.760000 reduced_to: 28born_effective_charge:- # 1 (Se) - [ -2.541532300000000, -0.287461420000000, -0.040731610000000 ] - [ -0.675003720000000, -1.429735440000000, 0.012662410000000 ] - [ 0.164276230000000, 0.037885440000000, -1.215345400000000 ]- # 2 (Se) - [ -1.215345400000000, 0.164276230000000, 0.037885440000000 ] - [ -0.040731610000000, -2.541532300000000, -0.287461420000000 ] - [ 0.012662410000000, -0.675003720000000, -1.429735440000000 ]- # 3 (Se) - [ -1.429735440000000, 0.012662410000000, -0.675003720000000 ] - [ 0.037885440000000, -1.215345400000000, 0.164276230000000 ] - [ -0.287461420000000, -0.040731610000000, -2.541532300000000 ]- # 4 (Se) - [ -1.429735440000000, 0.012662410000000, 0.675003720000000 ] - [ 0.037885440000000, -1.215345400000000, -0.164276230000000 ] - [ 0.287461420000000, 0.040731610000000, -2.541532300000000 ]- # 5 (Se) - [ -1.215345400000000, -0.164276230000000, -0.037885440000000 ] - [ 0.040731610000000, -2.541532300000000, -0.287461420000000 ] - [ -0.012662410000000, -0.675003720000000, -1.429735440000000 ]- # 6 (Se) - [ -1.429735440000000, -0.012662410000000, -0.675003720000000 ] - [ -0.037885440000000, -1.215345400000000, -0.164276230000000 ] - [ -0.287461420000000, 0.040731610000000, -2.541532300000000 ]- # 7 (Se) - [ -1.215345400000000, 0.164276230000000, -0.037885440000000 ] - [ -0.040731610000000, -2.541532300000000, 0.287461420000000 ] - [ -0.012662410000000, 0.675003720000000, -1.429735440000000 ]- # 8 (Se) - [ -1.215345400000000, -0.164276230000000, 0.037885440000000 ] - [ 0.040731610000000, -2.541532300000000, 0.287461420000000 ] - [ 0.012662410000000, 0.675003720000000, -1.429735440000000 ]- # 9 (Se) - [ -1.429735440000000, -0.012662410000000, 0.675003720000000 ] - [ -0.037885440000000, -1.215345400000000, 0.164276230000000 ] - [ 0.287461420000000, -0.040731610000000, -2.541532300000000 ]- # 10 (Se) - [ -2.541532300000000, 0.287461420000000, 0.040731610000000 ] - [ 0.675003720000000, -1.429735440000000, 0.012662410000000 ] - [ -0.164276230000000, 0.037885440000000, -1.215345400000000 ]- # 11 (Se) - [ -2.541532300000000, 0.287461420000000, -0.040731610000000 ] - [ 0.675003720000000, -1.429735440000000, -0.012662410000000 ] - [ 0.164276230000000, -0.037885440000000, -1.215345400000000 ]- # 12 (Se) - [ -2.541532300000000, -0.287461420000000, 0.040731610000000 ] - [ -0.675003720000000, -1.429735440000000, -0.012662410000000 ] - [ -0.164276230000000, -0.037885440000000, -1.215345400000000 ]- # 13 (Rb) - [ 1.064404190000000, -0.201855810000000, -0.223726800000000 ] - [ -0.223726800000000, 1.064404190000000, -0.201855810000000 ] - [ -0.201855810000000, -0.223726790000000, 1.064404190000000 ]- # 14 (Rb) - [ 1.064404190000000, -0.201855810000000, 0.223726800000000 ] - [ -0.223726800000000, 1.064404190000000, 0.201855810000000 ] - [ 0.201855810000000, 0.223726790000000, 1.064404190000000 ]- # 15 (Rb) - [ 1.064404190000000, 0.201855810000000, 0.223726800000000 ] - [ 0.223726800000000, 1.064404190000000, -0.201855810000000 ] - [ 0.201855810000000, -0.223726790000000, 1.064404190000000 ]- # 16 (Rb) - [ 1.064404190000000, 0.201855810000000, -0.223726800000000 ] - [ 0.223726800000000, 1.064404190000000, 0.201855810000000 ] - [ -0.201855810000000, 0.223726790000000, 1.064404190000000 ]- # 17 (Rb) - [ 1.404693950000000, -0.065524910000000, 0.129844850000000 ] - [ 0.129844850000000, 1.404693950000000, -0.065524910000000 ] - [ -0.065524910000000, 0.129844850000000, 1.404693950000000 ]- # 18 (Rb) - [ 1.404693950000000, -0.065524910000000, -0.129844850000000 ] - [ 0.129844850000000, 1.404693950000000, 0.065524910000000 ] - [ 0.065524910000000, -0.129844850000000, 1.404693950000000 ]- # 19 (Rb) - [ 1.404693950000000, 0.065524910000000, -0.129844850000000 ] - [ -0.129844850000000, 1.404693950000000, -0.065524910000000 ] - [ 0.065524910000000, 0.129844850000000, 1.404693950000000 ]- # 20 (Rb) - [ 1.404693950000000, 0.065524910000000, 0.129844850000000 ] - [ -0.129844850000000, 1.404693950000000, 0.065524910000000 ] - [ -0.065524910000000, -0.129844850000000, 1.404693950000000 ]- # 21 (Rb) - [ 1.079489820000000, 0.064787780000000, 0.237912800000000 ] - [ 0.237912800000000, 1.079489820000000, 0.064787780000000 ] - [ 0.064787780000000, 0.237912800000000, 1.079489820000000 ]- # 22 (Rb) - [ 1.079489820000000, 0.064787780000000, -0.237912800000000 ] - [ 0.237912800000000, 1.079489820000000, -0.064787780000000 ] - [ -0.064787780000000, -0.237912800000000, 1.079489820000000 ]- # 23 (Rb) - [ 1.079489820000000, -0.064787780000000, -0.237912800000000 ] - [ -0.237912800000000, 1.079489820000000, 0.064787780000000 ] - [ -0.064787780000000, 0.237912800000000, 1.079489820000000 ]- # 24 (Rb) - [ 1.079489820000000, -0.064787780000000, 0.237912800000000 ] - [ -0.237912800000000, 1.079489820000000, -0.064787780000000 ] - [ 0.064787780000000, -0.237912800000000, 1.079489820000000 ]- # 25 (Sb) - [ 1.638025190000000, -0.489682480000000, -0.549120590000000 ] - [ -0.549120590000000, 1.638025190000000, -0.489682470000000 ] - [ -0.489682470000000, -0.549120590000000, 1.638025190000000 ]- # 26 (Sb) - [ 1.638025190000000, -0.489682480000000, 0.549120590000000 ] - [ -0.549120590000000, 1.638025190000000, 0.489682470000000 ] - [ 0.489682470000000, 0.549120590000000, 1.638025190000000 ]- # 27 (Sb) - [ 1.638025190000000, 0.489682480000000, 0.549120590000000 ] - [ 0.549120590000000, 1.638025190000000, -0.489682470000000 ] - [ 0.489682470000000, -0.549120590000000, 1.638025190000000 ]- # 28 (Sb) - [ 1.638025190000000, 0.489682480000000, -0.549120590000000 ] - [ 0.549120590000000, 1.638025190000000, 0.489682470000000 ] - [ -0.489682470000000, 0.549120590000000, 1.638025190000000 ]dielectric_constant: - [ 4.206502880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.206502880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.206502880000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0725216600000000, -0.0178167900000000, -0.0015532500000000 ] - [ 0.0006977600000000, -0.0004777700000000, -0.0000471400000000 ] - [ 0.0014420000000000, -0.0004617800000000, -0.0004830700000000 ] - [ 0.0032919600000000, 0.0015042500000000, -0.0082172800000000 ] - [ -0.0021835200000000, 0.0082226400000000, 0.0015127800000000 ] - [ 0.0004264800000000, 0.0007271600000000, -0.0000584200000000 ] - [ -0.0005287900000000, -0.0000537800000000, 0.0000733900000000 ] - [ 0.0009091200000000, -0.0005317400000000, 0.0005045400000000 ] - [ -0.0005114400000000, 0.0000365500000000, 0.0005263700000000 ] - [ 0.0021811400000000, -0.0000158100000000, -0.0002510800000000 ] - [ 0.0004462500000000, 0.0003351200000000, -0.0000649800000000 ] - [ -0.0000910300000000, -0.0003263300000000, -0.0000819800000000 ] - [ 0.0011577200000000, 0.0005766700000000, 0.0002815100000000 ] - [ 0.0015279000000000, -0.0004715300000000, -0.0019328400000000 ] - [ -0.0006255100000000, -0.0008973100000000, 0.0001149000000000 ] - [ -0.0008511100000000, 0.0001106400000000, -0.0000841900000000 ] - [ -0.0028177200000000, 0.0000784800000000, -0.0003783400000000 ] - [ 0.0000149000000000, -0.0000670600000000, -0.0001912800000000 ] - [ 0.0019328400000000, -0.0023566400000000, 0.0004425000000000 ] - [ 0.0000206700000000, -0.0000590800000000, -0.0000064700000000 ] - [ -0.0005320200000000, 0.0006178900000000, 0.0001578200000000 ] - [ -0.0011021700000000, -0.0001865600000000, -0.0000802800000000 ] - [ 0.0007642200000000, 0.0005485500000000, -0.0009535300000000 ] - [ 0.0021574200000000, 0.0010221100000000, -0.0002533600000000 ] - [ -0.0001718700000000, -0.0003356900000000, -0.0006093400000000 ] - [ -0.0015100700000000, -0.0005281900000000, 0.0001340700000000 ] - [ -0.0003164000000000, 0.0010469400000000, -0.0001233600000000 ] - [ 0.0667929200000000, 0.0097590400000000, 0.0116223500000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0748570100000000, 0.0187259100000000, 0.0019383400000000 ] - [ -0.0006487200000000, 0.0000999100000000, -0.0000240000000000 ] - [ -0.0015124200000000, 0.0005111200000000, 0.0000941300000000 ] - [ -0.0032456300000000, -0.0015710500000000, 0.0078915300000000 ] - [ 0.0022630600000000, -0.0078840400000000, -0.0014506300000000 ] - 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