# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/39c4af9e-1392-45aa-8ce9-6f72d6e9bd24/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 554608](https://mdr.nims.go.jp/datasets/3ba0e754-52f0-46ee-a251-c622141d07be) ## 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: - [ 3.786271030000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893135540000000, 3.279006920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 80.412762839999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.192341350000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.423166710000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.076840240000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.769191560000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.615397520000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.038413220000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.346226620000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.576950930000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.269282010000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.922975230000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.153835460000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.884533100000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.730744560000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999916530000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.384726930000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.846086070000000 ] mass: 65.380000 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.461614960000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.538505670000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.961405670000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.115350090000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.692293880000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.307716550000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.807641490000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.653845470000000 ] mass: 65.380000 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500058560000000 ] mass: 65.380000 - symbol: Zn # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.230840080000000 ] mass: 65.380000 - symbol: S # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.509672060000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.971032380000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.932585700000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.432781070000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.086466530000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.355896420000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.471226430000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.778806890000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.163457740000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.394334820000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.048020400000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.202010270000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.894143810000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125018110000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.548118270000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.701909610000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.009584580000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.817253410000000 ] mass: 32.065000 - symbol: S # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.240449770000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.278894840000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.586564430000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.740358010000000 ] mass: 32.065000 - symbol: S # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.855699670000000 ] mass: 32.065000 - symbol: S # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.663459940000000 ] mass: 32.065000 - symbol: S # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625011650000000 ] mass: 32.065000 - symbol: S # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.317342710000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264112101874545, 0.152485194085166, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.304970384143014, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.012435836858258 ] # c*unit_cell: lattice: - [ 3.786271030000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893135540000000, 3.279006920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 80.412762839999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.192341350000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.423166710000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.076840240000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.769191560000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.615397520000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.038413220000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.346226620000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.576950930000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.269282010000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.922975230000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.153835460000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.884533100000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.730744560000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999916530000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.384726930000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.846086070000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.461614960000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.538505670000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.961405670000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.115350090000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.692293880000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.307716550000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.807641490000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.653845470000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500058560000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.230840080000000 ] mass: 65.380000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.509672060000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.971032380000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.932585700000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.432781070000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.086466530000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.355896420000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.471226430000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.778806890000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.163457740000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.394334820000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.048020400000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.202010270000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.333333330000000, 0.666666670000000, 0.894143810000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.125018110000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.548118270000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.701909610000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.000000000000000, 0.000000000000000, 0.009584580000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.000000000000000, 0.000000000000000, 0.817253410000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.240449770000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.278894840000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.586564430000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.666666670000000, 0.333333330000000, 0.740358010000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.666666670000000, 0.333333330000000, 0.855699670000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.333333330000000, 0.666666670000000, 0.663459940000000 ] mass: 32.065000 reduced_to: 50 - symbol: S # 51 coordinates: [ 0.666666670000000, 0.333333330000000, 0.625011650000000 ] mass: 32.065000 reduced_to: 51 - symbol: S # 52 coordinates: [ 0.333333330000000, 0.666666670000000, 0.317342710000000 ] mass: 32.065000 reduced_to: 52supercell: lattice: - [ 3.786271030000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893135540000000, 3.279006920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 80.412762839999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.192341350000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.423166710000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.076840240000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.769191560000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.615397520000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.038413220000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.346226620000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.576950930000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.269282010000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.922975230000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.153835460000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.884533100000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.730744560000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.999916530000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.384726930000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.846086070000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.461614960000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.538505670000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.961405670000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.115350090000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.692293880000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.307716550000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.807641490000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.653845470000000 ] mass: 65.380000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500058560000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.230840080000000 ] mass: 65.380000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.509672060000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.971032380000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.932585700000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.432781070000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.086466530000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.355896420000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.471226430000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.778806890000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.000000000000000, 0.000000000000000, 0.163457740000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.394334820000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.048020400000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.202010270000000 ] mass: 32.065000 reduced_to: 38 - 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