# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/75d792be-3cff-45e3-ac21-70ab1ee29064/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 554630](https://mdr.nims.go.jp/datasets/9a30b2de-9fd2-4a20-b9c6-bfac091e78fc) ## 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: - [ 3.785682750000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892841380000000, 3.278497430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 74.256024920000002 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.958387950000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.458336520000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375002780000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333305450000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.708294130000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083356310000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916708510000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.541745540000000 ] mass: 65.380000 - symbol: Zn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.208275540000000 ] mass: 65.380000 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833323230000000 ] mass: 65.380000 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.041717160000000 ] mass: 65.380000 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.124997360000000 ] mass: 65.380000 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166638580000000 ] mass: 65.380000 - symbol: Zn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416714870000000 ] mass: 65.380000 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500033310000000 ] mass: 65.380000 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625013960000000 ] mass: 65.380000 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666655000000000 ] mass: 65.380000 - symbol: Zn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.291684000000000 ] mass: 65.380000 - symbol: Zn # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583372360000000 ] mass: 65.380000 - symbol: Zn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249972920000000 ] mass: 65.380000 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.791619150000000 ] mass: 65.380000 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000095460000000 ] mass: 65.380000 - symbol: Zn # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875003340000000 ] mass: 65.380000 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749926170000000 ] mass: 65.380000 - symbol: S # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.697880260000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.197863970000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.447927070000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.406284870000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.531315300000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.572958470000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.322896000000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781146760000000 ] mass: 32.065000 - symbol: S # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.864531660000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.031306490000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.989668010000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.156223350000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.947916980000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.656239800000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.739517610000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.281254520000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.489558740000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.364527870000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.072941950000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.114582040000000 ] mass: 32.065000 - symbol: S # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.614598100000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.822898960000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.906283800000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.239497870000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264153143841755, 0.152508889208056, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.305017777610398, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.013466920712189 ] # c*unit_cell: lattice: - [ 3.785682750000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892841380000000, 3.278497430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 74.256024920000002 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.958387950000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.458336520000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375002780000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333305450000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.708294130000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083356310000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916708510000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.541745540000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.208275540000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833323230000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.041717160000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.124997360000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166638580000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416714870000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500033310000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625013960000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666655000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.291684000000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583372360000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249972920000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.791619150000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000095460000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875003340000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749926170000000 ] mass: 65.380000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.697880260000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.197863970000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.447927070000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.406284870000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.531315300000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.333333330000000, 0.666666670000000, 0.572958470000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.322896000000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.781146760000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.864531660000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.031306490000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.989668010000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.156223350000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.947916980000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.000000000000000, 0.000000000000000, 0.656239800000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.739517610000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.281254520000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.333333330000000, 0.666666670000000, 0.489558740000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.364527870000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.666666670000000, 0.333333330000000, 0.072941950000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.114582040000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.614598100000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.333333330000000, 0.666666670000000, 0.822898960000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.906283800000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.333333330000000, 0.666666670000000, 0.239497870000000 ] mass: 32.065000 reduced_to: 48supercell: lattice: - [ 3.785682750000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892841380000000, 3.278497430000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 74.256024920000002 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.958387950000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.458336520000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.375002780000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333305450000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.708294130000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083356310000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916708510000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.541745540000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.208275540000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.833323230000000 ] mass: 65.380000 reduced_to: 10 - symbol: Zn # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.041717160000000 ] mass: 65.380000 reduced_to: 11 - symbol: Zn # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.124997360000000 ] mass: 65.380000 reduced_to: 12 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.166638580000000 ] mass: 65.380000 reduced_to: 13 - symbol: Zn # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.416714870000000 ] mass: 65.380000 reduced_to: 14 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500033310000000 ] mass: 65.380000 reduced_to: 15 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.625013960000000 ] mass: 65.380000 reduced_to: 16 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666655000000000 ] mass: 65.380000 reduced_to: 17 - symbol: Zn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.291684000000000 ] mass: 65.380000 reduced_to: 18 - symbol: Zn # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583372360000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249972920000000 ] mass: 65.380000 reduced_to: 20 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.791619150000000 ] mass: 65.380000 reduced_to: 21 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000095460000000 ] mass: 65.380000 reduced_to: 22 - symbol: Zn # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.875003340000000 ] mass: 65.380000 reduced_to: 23 - symbol: Zn # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749926170000000 ] mass: 65.380000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.697880260000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.666666670000000, 0.333333330000000, 0.197863970000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.666666670000000, 0.333333330000000, 0.447927070000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.406284870000000 ] mass: 32.065000 reduced_to: 28 - 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