# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a6fdaef2-b7f9-4aa7-b487-0ad387534e40/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 / R3m (160) / materials id 557151](https://mdr.nims.go.jp/datasets/11a96588-3289-4ef7-adfa-2f7414be4da4) ## 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: "R3m" number: 160 Hall_symbol: "R 3 -2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.892855023333335, 1.092840353333332, 24.751897706666643 ] # a - [ -1.892855016666665, 1.092840353333332, 24.751897706666643 ] # b - [ -0.000000006666665, -2.185680706666668, 24.751897706666643 ] # c points: - symbol: Zn # 1 coordinates: [ 0.708344530000000, 0.708344520000000, 0.708344530000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.416633010000000, 0.416633020000000, 0.416633010000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.999981610000000, 0.999981600000001, 0.999981610000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.125010840000000, 0.125010840000000, 0.125010840000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.249980300000000, 0.249980300000001, 0.249980300000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.500040430000000, 0.500040440000000, 0.500040430000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.875008730000000, 0.875008720000001, 0.875008730000000 ] mass: 65.380000 - symbol: Zn # 8 coordinates: [ 0.624937690000000, 0.624937700000001, 0.624937690000000 ] mass: 65.380000 - symbol: S # 9 coordinates: [ 0.843783830000000, 0.843783820000000, 0.843783830000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.385421150000000, 0.385421160000000, 0.385421150000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.093729210000000, 0.093729210000000, 0.093729210000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.218755370000000, 0.218755370000001, 0.218755370000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.468818270000000, 0.468818280000000, 0.468818270000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.677122790000000, 0.677122780000000, 0.677122790000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.593725940000000, 0.593725950000001, 0.593725940000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.968700330000000, 0.968700320000001, 0.968700330000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264151239644334, 0.152507788788914, 0.013466980887027 ] # a* - [ -0.264151239644334, 0.152507790400319, 0.013466980887027 ] # b* - [ -0.000000000000000, -0.305015579189233, 0.013466980887027 ] # c*unit_cell: lattice: - [ 3.785710040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892855010000000, 3.278521060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 74.255693120000004 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.041677860000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083299680000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333314940000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125010840000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249980300000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166707100000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.208342060000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.291604360000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375011190000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416633020000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666648270000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.458344180000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583313630000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500040430000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.541675400000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624937700000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.708344530000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749966350000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999981600000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.791677510000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916646960000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833373760000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875008730000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.958271030000000 ] mass: 65.380000 reduced_to: 8 - symbol: S # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.177117160000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.052087820000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.093729210000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.218755370000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.135484940000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.010456120000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 31 coordinates: [ 0.333333330000000, 0.666666670000000, 0.260392610000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.302033660000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.510450500000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.385421150000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 35 coordinates: [ 0.666666670000000, 0.333333330000000, 0.427062550000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 36 coordinates: [ 0.666666670000000, 0.333333330000000, 0.552088700000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.468818270000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.343789450000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 39 coordinates: [ 0.000000000000000, 0.000000000000000, 0.593725940000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.635367000000000 ] mass: 32.065000 reduced_to: 32 - symbol: S # 41 coordinates: [ 0.000000000000000, 0.000000000000000, 0.843783830000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.718754480000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.760395880000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.885422030000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 45 coordinates: [ 0.666666670000000, 0.333333330000000, 0.802151600000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.677122790000000 ] mass: 32.065000 reduced_to: 30 - symbol: S # 47 coordinates: [ 0.666666670000000, 0.333333330000000, 0.927059280000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 48 coordinates: [ 0.000000000000000, 0.000000000000000, 0.968700330000000 ] mass: 32.065000 reduced_to: 32supercell: lattice: - [ 3.785710040000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.892855010000000, 3.278521060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 74.255693120000004 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.041677860000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.083299680000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333314940000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.125010840000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.249980300000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166707100000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.208342060000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.291604360000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.375011190000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.416633020000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 11 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666648270000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.458344180000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.583313630000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500040430000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 15 coordinates: [ 0.333333330000000, 0.666666670000000, 0.541675400000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.624937700000000 ] mass: 65.380000 reduced_to: 8 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.708344530000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.749966350000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.999981600000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.791677510000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 21 coordinates: [ 0.333333330000000, 0.666666670000000, 0.916646960000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833373760000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.875008730000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.958271030000000 ] mass: 65.380000 reduced_to: 8 - symbol: S # 25 coordinates: [ 0.666666670000000, 0.333333330000000, 0.177117160000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.052087820000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.093729210000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.218755370000000 ] mass: 32.065000 reduced_to: 28 - 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