# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e9d856a2-8cea-4a32-bbea-9e71bec71d58/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 B2Pb2S5 / P4_12_12 (92) / materials id 662553](https://mdr.nims.go.jp/datasets/d108d53c-3237-4804-aaef-7f98af827c17) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4_12_12" number: 92 Hall_symbol: "P 4abw 2nw"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.575025699999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.575025699999999, 0.000000000000000 ] # b - 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symbol: S # 57 coordinates: [ 0.598816960000000, 0.401183040000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 58 coordinates: [ 0.595207110000000, 0.738036300000000, 0.252714230000000 ] mass: 32.065000 reduced_to: 58 - symbol: S # 59 coordinates: [ 0.431787860000000, 0.566997370000000, 0.391055820000000 ] mass: 32.065000 reduced_to: 59 - symbol: S # 60 coordinates: [ 0.249160730000000, 0.425526670000000, 0.609580520000000 ] mass: 32.065000 reduced_to: 60 - symbol: S # 61 coordinates: [ 0.901183040000000, 0.901183040000000, 0.000000000000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.923927140000000, 0.613037380000000, 0.351994600000000 ] mass: 32.065000 reduced_to: 62 - symbol: S # 63 coordinates: [ 0.738983800000000, 0.261016200000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 63 - symbol: S # 64 coordinates: [ 0.066997370000000, 0.068212140000000, 0.141055820000000 ] mass: 32.065000 reduced_to: 64 - symbol: S # 65 coordinates: [ 0.566997370000000, 0.431787860000000, 0.608944180000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.113037380000000, 0.576072860000000, 0.101994600000000 ] mass: 32.065000 reduced_to: 66 - symbol: S # 67 coordinates: [ 0.761016200000000, 0.761016200000000, 0.500000000000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.750839270000000, 0.574473330000000, 0.109580520000000 ] mass: 32.065000 reduced_to: 68 - symbol: S # 69 coordinates: [ 0.076072860000000, 0.386962620000000, 0.851994600000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.576072860000000, 0.113037380000000, 0.898005400000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 71 coordinates: [ 0.925526670000000, 0.250839270000000, 0.359580520000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 72 coordinates: [ 0.886962620000000, 0.423927140000000, 0.601994600000000 ] mass: 32.065000 reduced_to: 72supercell: lattice: - [ 9.575025699999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.575025699999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.432615220000001 ] # c points: - symbol: B # 1 coordinates: [ 0.924055250000000, 0.768813980000000, 0.429917100000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.570255760000000, 0.593894450000000, 0.815576990000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.768813980000000, 0.924055250000000, 0.570082900000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.731186020000000, 0.424055250000000, 0.679917100000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.906105550000000, 0.070255760000000, 0.065576990000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.575944750000000, 0.268813980000000, 0.820082900000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.093894450000000, 0.929744240000000, 0.565576990000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.406105550000000, 0.429744240000000, 0.684423010000000 ] mass: 10.811000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.593894450000000, 0.570255760000000, 0.184423010000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.075944750000000, 0.231186020000000, 0.929917100000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.268813980000000, 0.575944750000000, 0.179917100000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.231186020000000, 0.075944750000000, 0.070082900000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.929744240000000, 0.093894450000000, 0.434423010000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.424055250000000, 0.731186020000000, 0.320082900000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.429744240000000, 0.406105550000000, 0.315576990000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.070255760000000, 0.906105550000000, 0.934423010000000 ] mass: 10.811000 reduced_to: 16 - symbol: Pb # 17 coordinates: [ 0.728499040000000, 0.441722020000000, 0.430838440000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.552592910000000, 0.856381890000000, 0.086033770000000 ] mass: 207.200000 reduced_to: 18 - 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