# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e23dd9ae-b2c4-480b-a145-4b47c842d650/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 / R3m (160) / materials id 556576](https://mdr.nims.go.jp/datasets/28392e4c-4033-471b-a3da-e9be31a97683) ## 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: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.891480490000002, 1.092046769999999, 24.798911106666640 ] # a - [ -1.891480489999998, 1.092046769999999, 24.798911106666640 ] # b - [ 0.000000000000002, -2.184093540000001, 24.798911106666640 ] # c points: - symbol: Zn # 1 coordinates: [ 0.541709300000000, 0.541709300000002, 0.541709300000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.000077650000000, 0.000077640000001, 0.000077650000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.458316320000000, 0.458316320000001, 0.458316320000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.833345350000000, 0.833345360000002, 0.833345350000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.625105340000000, 0.625105340000002, 0.625105340000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.916739710000000, 0.916739720000002, 0.916739710000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.749941690000000, 0.749941700000001, 0.749941690000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.374974480000000, 0.374974480000001, 0.374974480000000 ] mass: 65.380000 - symbol: S # 9 coordinates: [ 0.656316540000000, 0.656316540000002, 0.656316540000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.572918430000000, 0.572918430000002, 0.572918430000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.489524230000000, 0.489524230000002, 0.489524230000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.864554380000000, 0.864554390000002, 0.864554380000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.781162240000000, 0.781162250000001, 0.781162240000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.406138720000000, 0.406138720000001, 0.406138720000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.031233000000000, 0.031232990000001, 0.031233000000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.947948620000000, 0.947948630000002, 0.947948620000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264343197111169, 0.152618616020142, 0.013441450388671 ] # a* - [ -0.264343197111169, 0.152618616020142, 0.013441450388671 ] # b* - [ -0.000000000000000, -0.305237232040285, 0.013441450388671 ] # c*unit_cell: lattice: - [ 3.782960980000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.891480490000000, 3.276140310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 74.396733319999996 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.541709300000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333410980000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.458316320000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500012020000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625105340000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583406380000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416608360000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.374974480000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875042640000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666744310000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.791649650000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833345350000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.958438680000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916739710000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749941690000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.708307820000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.208375970000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000077650000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.124982990000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166678690000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.291772010000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250073040000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083275020000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.041641150000000 ] mass: 65.380000 reduced_to: 8 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.656316540000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.572918430000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.489524230000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.531221050000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.447828910000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.406138720000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.364566330000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.333333330000000, 0.666666670000000, 0.614615290000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.989649880000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.906251770000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.822857560000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.864554380000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781162250000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 38 coordinates: [ 0.666666670000000, 0.333333330000000, 0.739472050000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.697899660000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.947948630000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.322983210000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 42 coordinates: [ 0.333333330000000, 0.666666670000000, 0.239585100000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.156190900000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.197887720000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.114495580000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.072805390000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.031232990000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.281281960000000 ] mass: 32.065000 reduced_to: 32supercell: lattice: - [ 3.782960980000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.891480490000000, 3.276140310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 74.396733319999996 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.541709300000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333410980000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.458316320000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500012020000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625105340000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583406380000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416608360000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.374974480000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875042640000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666744310000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.791649650000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833345350000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.958438680000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916739710000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749941690000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.708307820000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.208375970000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000077650000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.124982990000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166678690000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.291772010000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250073040000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083275020000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.041641150000000 ] mass: 65.380000 reduced_to: 8 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.656316540000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.572918430000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.489524230000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.531221050000000 ] mass: 32.065000 reduced_to: 28 - 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