# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3bea8cf1-fe19-46d9-b93a-7e89de4e58c1/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 / P6_3mc (186) / materials id 561286](https://mdr.nims.go.jp/datasets/861160d3-b31c-4c15-9c83-3d58d3bd548f) ## 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: "P6_3mc" number: 186 Hall_symbol: "P 6c -2c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.786644630000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893322310000000, 3.279330440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 61.845909839999997 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.600037740000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.550057460000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.799985570000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.349971960000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.299985570000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.399957880000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.050057470000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.899957870000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.650024500000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.949930780000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.100037740000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.449930790000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749997180000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.150024490000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249997190000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000170000000 ] mass: 65.380000 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.849971970000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.200013000000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.700013000000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000170000000 ] mass: 65.380000 - symbol: S # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.762494730000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.162521690000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.112533730000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.662521690000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.212507170000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.912453850000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.512570110000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.712507160000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.862468530000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312481090000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.962444170000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.012570100000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.462444160000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.612533730000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.262494720000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.812481090000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.362468540000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.412453840000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062548640000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.562548650000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264086043902145, 0.152470148351250, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.304940297507805, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.016169218022454 ] # c*unit_cell: lattice: - [ 3.786644630000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893322310000000, 3.279330440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 61.845909839999997 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.600037740000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.550057460000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.799985570000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.349971960000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.299985570000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.399957880000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.050057470000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.899957870000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.650024500000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.949930780000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.100037740000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.449930790000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749997180000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.150024490000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249997190000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000170000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.849971970000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.200013000000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.700013000000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.000000170000000 ] mass: 65.380000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.762494730000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.162521690000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.112533730000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.662521690000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.212507170000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.912453850000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.512570110000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.712507160000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.862468530000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.312481090000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.962444170000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.012570100000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.462444160000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.612533730000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.262494720000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.812481090000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.362468540000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.412453840000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.062548640000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.562548650000000 ] mass: 32.065000 reduced_to: 40supercell: lattice: - [ 3.786644630000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.893322310000000, 3.279330440000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 61.845909839999997 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.600037740000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.550057460000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.799985570000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.349971960000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.299985570000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.399957880000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.050057470000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.899957870000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.650024500000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.949930780000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.100037740000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.449930790000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749997180000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.150024490000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249997190000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000170000000 ] mass: 65.380000 reduced_to: 16 - 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