# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/14cf8c83-1759-41c5-9246-b6ef7651d027/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 BaBSbS4 / Pnma (62) / materials id 866301](https://mdr.nims.go.jp/datasets/ce7626df-931b-4b2e-ae1a-cfcf13bf643f) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.623958780000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.173826180000000, 0.000000000000000 ] # b - 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symbol: S # 25 coordinates: [ 0.792055820000000, 0.500292190000000, 0.366704450000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.707944180000000, 0.499707810000000, 0.866704450000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.292055820000000, 0.999707810000000, 0.133295550000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.207944180000000, 0.000292190000000, 0.633295550000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 19.247917560000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.347652360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.673456290000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.257330775000000, 0.125000000000000, 0.667505030000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.757330775000000, 0.125000000000000, 0.667505030000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.257330775000000, 0.625000000000000, 0.667505030000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.757330775000000, 0.625000000000000, 0.667505030000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.492669225000000, 0.375000000000000, 0.167505030000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.992669225000000, 0.375000000000000, 0.167505030000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.492669225000000, 0.875000000000000, 0.167505030000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.992669225000000, 0.875000000000000, 0.167505030000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.007330775000000, 0.125000000000000, 0.832494970000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.507330775000000, 0.125000000000000, 0.832494970000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.007330775000000, 0.625000000000000, 0.832494970000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.507330775000000, 0.625000000000000, 0.832494970000000 ] mass: 137.327000 reduced_to: 9 - 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symbol: S # 94 coordinates: [ 0.896027910000000, 0.499853905000000, 0.366704450000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.396027910000000, 0.999853905000000, 0.366704450000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 96 coordinates: [ 0.896027910000000, 0.999853905000000, 0.366704450000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 97 coordinates: [ 0.396027910000000, 0.250146095000000, 0.366704450000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 98 coordinates: [ 0.896027910000000, 0.250146095000000, 0.366704450000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 99 coordinates: [ 0.396027910000000, 0.750146095000000, 0.366704450000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 100 coordinates: [ 0.896027910000000, 0.750146095000000, 0.366704450000000 ] mass: 32.065000 reduced_to: 97 - symbol: S # 101 coordinates: [ 0.353972090000000, 0.249853905000000, 0.866704450000000 ] mass: 32.065000 reduced_to: 101 - symbol: S # 102 coordinates: [ 0.853972090000000, 0.249853905000000, 0.866704450000000 ] mass: 32.065000 reduced_to: 101 - 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