# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a9a9af8e-25f0-4a02-8f1e-6ab51eed8502/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 ZnS / P3m1 (156) / materials id 556543](https://mdr.nims.go.jp/datasets/1e6e495d-e1f1-4b10-b9c3-d75224d3f243) ## 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: "P3m1" number: 156 Hall_symbol: "P 3 -2\""supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.786690580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893345280000000, 3.279370230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 68.029032200000003 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.636360450000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.363653170000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.181886160000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.681810030000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.045443140000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.954445990000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.454555840000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.727256920000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.863584210000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.090952450000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.272766020000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.409102830000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.818145710000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.318209790000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.909022320000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.590907280000000 ] mass: 65.380000 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.227324670000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.545456120000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999961920000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.772701830000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.136453770000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500006860000000 ] mass: 65.380000 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.238683710000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.920378820000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.465920560000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.693172740000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.011381850000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.511370660000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.056811480000000 ] mass: 32.065000 - 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symbol: S # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.284126290000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.147806030000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.965820090000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.193243500000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375017250000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264082839321928, 0.152468297963165, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.304936597536900, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.014699606442439 ] # c*unit_cell: lattice: - [ 3.786690580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893345280000000, 3.279370230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 68.029032200000003 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.636360450000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.363653170000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.181886160000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.681810030000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.045443140000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.954445990000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.454555840000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.727256920000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.863584210000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.090952450000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.272766020000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.409102830000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.818145710000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.318209790000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.909022320000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.590907280000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.227324670000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.545456120000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999961920000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.772701830000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.136453770000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500006860000000 ] mass: 65.380000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.238683710000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.920378820000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.465920560000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.693172740000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.011381850000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.511370660000000 ] mass: 32.065000 reduced_to: 28 - 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symbol: S # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.784062460000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.556821040000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.284126290000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.147806030000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.965820090000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.193243500000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375017250000000 ] mass: 32.065000 reduced_to: 44supercell: lattice: - [ 3.786690580000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893345280000000, 3.279370230000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 68.029032200000003 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.636360450000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.363653170000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.181886160000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.681810030000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.045443140000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.954445990000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.454555840000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.727256920000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.863584210000000 ] mass: 65.380000 reduced_to: 9 - 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