# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/28b728dc-7ecf-4065-b471-1c8bd63da291/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 RbSiBiS4 / P2_1/c (14) / materials id 560051](https://mdr.nims.go.jp/datasets/f3c0236e-9443-4cc0-835c-bbcf92dbe98f) ## 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_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.455047060000000, 0.000000000000000, 0.003817490000000 ] # a - [ 0.000000000000000, 6.690608870000000, 0.000000000000000 ] # b - 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symbol: S # 103 coordinates: [ 0.006676340000000, 0.502647535000000, 0.147421220000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 104 coordinates: [ 0.506676340000000, 0.502647535000000, 0.147421220000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 105 coordinates: [ 0.011579370000000, 0.001777375000000, 0.361781600000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 106 coordinates: [ 0.511579370000000, 0.001777375000000, 0.361781600000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 107 coordinates: [ 0.011579370000000, 0.501777375000000, 0.361781600000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 108 coordinates: [ 0.511579370000000, 0.501777375000000, 0.361781600000000 ] mass: 32.065000 reduced_to: 105 - symbol: S # 109 coordinates: [ 0.204226675000000, 0.158802565000000, 0.280705270000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 110 coordinates: [ 0.704226675000000, 0.158802565000000, 0.280705270000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 111 coordinates: [ 0.204226675000000, 0.658802565000000, 0.280705270000000 ] mass: 32.065000 reduced_to: 109 - symbol: S # 112 coordinates: [ 0.704226675000000, 0.658802565000000, 0.280705270000000 ] mass: 32.065000 reduced_to: 109born_effective_charge:- # 1 (Rb) - [ 1.188612300000000, -0.020156880000000, -0.102310950000000 ] - [ 0.011437450000000, 1.275271580000000, 0.083716100000000 ] - [ -0.100729740000000, 0.032317210000000, 1.947911470000000 ]- # 2 (Rb) - [ 1.188612300000000, 0.020156880000000, -0.102310950000000 ] - [ -0.011437450000000, 1.275271580000000, -0.083716100000000 ] - [ -0.100729740000000, -0.032317210000000, 1.947911470000000 ]- # 3 (Rb) - [ 1.188612300000000, 0.020156880000000, -0.102310950000000 ] - [ -0.011437450000000, 1.275271580000000, -0.083716100000000 ] - [ -0.100729740000000, -0.032317210000000, 1.947911470000000 ]- # 4 (Rb) - [ 1.188612300000000, -0.020156880000000, -0.102310950000000 ] - [ 0.011437450000000, 1.275271580000000, 0.083716100000000 ] - [ -0.100729740000000, 0.032317210000000, 1.947911470000000 ]- # 5 (Si) - [ 3.514978530000000, 0.457864250000000, 0.132811780000000 ] - [ 0.235960940000000, 2.305866730000000, 1.094712120000000 ] - [ -0.473209110000000, 0.080292430000000, 0.870060310000000 ]- # 6 (Si) - [ 3.514978530000000, -0.457864250000000, 0.132811780000000 ] - [ -0.235960940000000, 2.305866730000000, -1.094712120000000 ] - [ -0.473209110000000, -0.080292430000000, 0.870060310000000 ]- # 7 (Si) - [ 3.514978530000000, -0.457864250000000, 0.132811780000000 ] - [ -0.235960940000000, 2.305866730000000, -1.094712120000000 ] - [ -0.473209110000000, -0.080292430000000, 0.870060310000000 ]- # 8 (Si) - [ 3.514978530000000, 0.457864250000000, 0.132811780000000 ] - [ 0.235960940000000, 2.305866730000000, 1.094712120000000 ] - [ -0.473209110000000, 0.080292430000000, 0.870060310000000 ]- # 9 (Bi) - [ 5.999145810000000, 0.478071940000000, 0.075293480000000 ] - [ -0.593854500000000, 5.280894820000000, 0.041798110000000 ] - [ 0.163126570000000, -0.325143040000000, 2.452749720000000 ]- # 10 (Bi) - [ 5.999145810000000, 0.478071940000000, 0.075293480000000 ] - [ -0.593854500000000, 5.280894820000000, 0.041798110000000 ] - [ 0.163126570000000, -0.325143040000000, 2.452749720000000 ]- # 11 (Bi) - [ 5.999145810000000, -0.478071940000000, 0.075293480000000 ] - [ 0.593854500000000, 5.280894820000000, -0.041798110000000 ] - [ 0.163126570000000, 0.325143040000000, 2.452749720000000 ]- # 12 (Bi) - [ 5.999145810000000, -0.478071940000000, 0.075293480000000 ] - [ 0.593854500000000, 5.280894820000000, -0.041798110000000 ] - [ 0.163126570000000, 0.325143040000000, 2.452749720000000 ]- # 13 (S) - [ -2.693080790000000, -0.220517090000000, 0.377551770000000 ] - [ -0.336767570000000, -2.909998740000000, -0.228700910000000 ] - [ 0.266537060000000, -0.079515880000000, -1.032827400000000 ]- # 14 (S) - [ -2.940111040000000, -1.033154230000000, -0.177009620000000 ] - [ -0.946253700000000, -2.395874010000000, 0.776957280000000 ] - [ 0.059902180000000, 0.258403920000000, -1.093787380000000 ]- # 15 (S) - [ -2.693080790000000, -0.220517090000000, 0.377551770000000 ] - [ -0.336767570000000, -2.909998740000000, -0.228700910000000 ] - [ 0.266537060000000, -0.079515880000000, -1.032827400000000 ]- # 16 (S) - [ -2.693080790000000, 0.220517090000000, 0.377551770000000 ] - [ 0.336767570000000, -2.909998740000000, 0.228700910000000 ] - [ 0.266537060000000, 0.079515880000000, -1.032827400000000 ]- # 17 (S) - [ -2.940111040000000, 1.033154230000000, -0.177009620000000 ] - [ 0.946253700000000, -2.395874010000000, -0.776957280000000 ] - [ 0.059902180000000, -0.258403920000000, -1.093787380000000 ]- # 18 (S) - [ -2.844396260000000, 0.035750270000000, -0.085560610000000 ] - [ 0.346440260000000, -0.955705160000000, 0.105601210000000 ] - [ 0.009898930000000, 0.091591130000000, -1.765124110000000 ]- # 19 (S) - [ -2.844396260000000, 0.035750270000000, -0.085560610000000 ] - [ 0.346440260000000, -0.955705160000000, 0.105601210000000 ] - [ 0.009898930000000, 0.091591130000000, -1.765124110000000 ]- # 20 (S) - [ -2.940111040000000, -1.033154230000000, -0.177009620000000 ] - [ -0.946253700000000, -2.395874010000000, 0.776957280000000 ] - [ 0.059902180000000, 0.258403920000000, -1.093787380000000 ]- # 21 (S) - [ -2.844396260000000, -0.035750270000000, -0.085560610000000 ] - [ -0.346440260000000, -0.955705160000000, -0.105601210000000 ] - [ 0.009898930000000, -0.091591130000000, -1.765124110000000 ]- # 22 (S) - [ -2.844396260000000, -0.035750270000000, -0.085560610000000 ] - [ -0.346440260000000, -0.955705160000000, -0.105601210000000 ] - [ 0.009898930000000, -0.091591130000000, -1.765124110000000 ]- # 23 (S) - [ -2.225148540000000, -0.337788650000000, -0.220775850000000 ] - [ -0.586971790000000, -2.600455230000000, -0.433870620000000 ] - [ 0.074474110000000, -0.160457160000000, -1.378982620000000 ]- # 24 (S) - [ -2.225148540000000, 0.337788650000000, -0.220775850000000 ] - [ 0.586971790000000, -2.600455230000000, 0.433870620000000 ] - [ 0.074474110000000, 0.160457160000000, -1.378982620000000 ]- # 25 (S) - [ -2.225148540000000, -0.337788650000000, -0.220775850000000 ] - [ -0.586971790000000, -2.600455230000000, -0.433870620000000 ] - [ 0.074474110000000, -0.160457160000000, -1.378982620000000 ]- # 26 (S) - [ -2.693080790000000, 0.220517090000000, 0.377551770000000 ] - [ 0.336767570000000, -2.909998740000000, 0.228700910000000 ] - [ 0.266537060000000, 0.079515880000000, -1.032827400000000 ]- # 27 (S) - [ -2.225148540000000, 0.337788650000000, -0.220775850000000 ] - [ 0.586971790000000, -2.600455230000000, 0.433870620000000 ] - [ 0.074474110000000, 0.160457160000000, -1.378982620000000 ]- # 28 (S) - [ -2.940111040000000, 1.033154230000000, -0.177009620000000 ] - [ 0.946253700000000, -2.395874010000000, -0.776957280000000 ] - [ 0.059902180000000, -0.258403920000000, -1.093787380000000 ]dielectric_constant: - [ 7.264230960000000, 0.000000000000000, -0.061683680000000 ] - [ 0.000000000000000, 7.000038380000000, 0.000000000000000 ] - [ -0.061686360000000, 0.000000000000000, 4.409101110000000 ]displacements:- atom: 1 displacement: [ 0.0099999982512534, 0.0000000000000000, 0.0000059139604978 ] forces: - [ -0.0120302300000000, -0.0022349300000000, 0.0006742800000000 ] - 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