# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/db51d23b-111c-4205-b6e9-92b13f608728/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 556207](https://mdr.nims.go.jp/datasets/d3483394-8baf-4942-b1bc-a9ad2ea26ae6) ## 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: - [ 3.785453960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892726980000000, 3.278299300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 61.890785309999998 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.600018910000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.549981070000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.650039810000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.799995390000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.199996950000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.349994550000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.400013850000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.049982310000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.900004640000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.100014840000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.449947250000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.699997140000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999929590000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.949979150000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.850037860000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.149953060000000 ] mass: 65.380000 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749941150000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.299953550000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499979100000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250016360000000 ] mass: 65.380000 - symbol: S # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.362558130000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.112506070000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.162467040000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.962478580000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.562489670000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.912510050000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.762460620000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.262507150000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.712492310000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312465920000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.012449310000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.462453430000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.662532880000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.412502100000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.512540660000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.612584060000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.862538080000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.212560180000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062554150000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.812573140000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264169109059776, 0.152518105958172, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.305036211916343, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.016157494124387 ] # c*unit_cell: lattice: - [ 3.785453960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892726980000000, 3.278299300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 61.890785309999998 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.600018910000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.549981070000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.650039810000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.799995390000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.199996950000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.349994550000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.400013850000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.049982310000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.900004640000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.100014840000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.449947250000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.699997140000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999929590000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.949979150000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.850037860000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.149953060000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749941150000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.299953550000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.499979100000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.250016360000000 ] mass: 65.380000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.362558130000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.112506070000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.162467040000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.962478580000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.562489670000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.912510050000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.762460620000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.262507150000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.712492310000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312465920000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.012449310000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.462453430000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.662532880000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.333333330000000, 0.666666670000000, 0.412502100000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.512540660000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.612584060000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.862538080000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.212560180000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062554150000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.812573140000000 ] mass: 32.065000 reduced_to: 40supercell: lattice: - [ 3.785453960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892726980000000, 3.278299300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 61.890785309999998 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.600018910000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.549981070000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.650039810000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.799995390000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.199996950000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.666666670000000, 0.333333330000000, 0.349994550000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.400013850000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.049982310000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.900004640000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.100014840000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.449947250000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.699997140000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999929590000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.949979150000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.850037860000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.149953060000000 ] mass: 65.380000 reduced_to: 16 - 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