# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/19fc1b26-db82-47ab-a9d1-42d1709419ca/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 554253](https://mdr.nims.go.jp/datasets/9bfac37b-6b5e-4149-a332-f52bd41257e8) ## 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: - [ 3.785776440000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892888220000000, 3.278578580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 80.437488560000006 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.846173620000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.884618070000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.346100250000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.769294100000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.692298880000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.807733280000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.730803620000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.653879860000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.615393430000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.076931350000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.192257170000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.423084210000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.269189830000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999996970000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.038493880000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.384602190000000 ] mass: 65.380000 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.115373400000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.153816320000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.961488700000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.230686940000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.461500490000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.576896120000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.923057820000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.538482640000000 ] mass: 65.380000 - symbol: Zn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.307682450000000 ] mass: 65.380000 - symbol: Zn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499997220000000 ] mass: 65.380000 - symbol: S # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.086547060000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.778906730000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.317289050000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.894232130000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.509663050000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.009669530000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.278859740000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.355726280000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.471123490000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.432689830000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.817347560000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.548086840000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.586519330000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.048105870000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.740472240000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.932673220000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.394265600000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.663487390000000 ] mass: 32.065000 - symbol: S # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.240313550000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.971118690000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.701926550000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.124989690000000 ] mass: 32.065000 - symbol: S # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.163431490000000 ] mass: 32.065000 - symbol: S # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.625059800000000 ] mass: 32.065000 - symbol: S # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.201872110000000 ] mass: 32.065000 - symbol: S # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.855790400000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264146606607336, 0.152505113969237, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.305010227938474, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.012432014200121 ] # c*unit_cell: lattice: - [ 3.785776440000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892888220000000, 3.278578580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 80.437488560000006 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.846173620000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.884618070000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.346100250000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.769294100000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.692298880000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.807733280000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.730803620000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.653879860000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.615393430000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.076931350000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.192257170000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.423084210000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.269189830000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999996970000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.038493880000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.384602190000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.115373400000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.153816320000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.961488700000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.230686940000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.461500490000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.576896120000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.923057820000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.538482640000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.307682450000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499997220000000 ] mass: 65.380000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.086547060000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.778906730000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.317289050000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.894232130000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.509663050000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.009669530000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.278859740000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.355726280000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.471123490000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.432689830000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.817347560000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.548086840000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.586519330000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.048105870000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.740472240000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.932673220000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.394265600000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.666666670000000, 0.333333330000000, 0.663487390000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.240313550000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.666666670000000, 0.333333330000000, 0.971118690000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.701926550000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.124989690000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.333333330000000, 0.666666670000000, 0.163431490000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.625059800000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.201872110000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.666666670000000, 0.333333330000000, 0.855790400000000 ] mass: 32.065000 reduced_to: 52supercell: lattice: - [ 3.785776440000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892888220000000, 3.278578580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 80.437488560000006 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.846173620000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.884618070000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.346100250000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.769294100000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.692298880000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.807733280000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.730803620000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.653879860000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.615393430000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.076931350000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.192257170000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.423084210000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.269189830000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999996970000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.038493880000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.384602190000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.115373400000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.153816320000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.961488700000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.230686940000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.461500490000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.576896120000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.923057820000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.538482640000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.307682450000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.499997220000000 ] mass: 65.380000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.086547060000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.333333330000000, 0.666666670000000, 0.778906730000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.317289050000000 ] mass: 32.065000 reduced_to: 29 - 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