# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/153a94fb-3607-472e-af3a-c0f9996f6d1c/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 543011](https://mdr.nims.go.jp/datasets/9a998368-976c-467b-ae10-852f787386c9) ## 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: - [ 1.891938983333335, 1.092311483333332, 21.684555903333312 ] # a - [ -1.891938986666665, 1.092311483333332, 21.684555903333312 ] # b - [ 0.000000003333335, -2.184622966666668, 21.684555903333312 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000051370000000, 0.000051360000001, 0.000051370000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.714241300000000, 0.714241310000001, 0.714241300000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.428514200000000, 0.428514200000001, 0.428514200000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.809541010000000, 0.809541020000001, 0.809541010000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.523887340000000, 0.523887340000002, 0.523887340000000 ] mass: 65.380000 - symbol: Zn # 6 coordinates: [ 0.904829760000000, 0.904829770000002, 0.904829760000000 ] mass: 65.380000 - symbol: Zn # 7 coordinates: [ 0.285757180000000, 0.285757170000002, 0.285757180000000 ] mass: 65.380000 - symbol: S # 8 coordinates: [ 0.035678590000000, 0.035678580000001, 0.035678590000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.749880930000000, 0.749880940000001, 0.749880930000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.464219390000000, 0.464219390000001, 0.464219390000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.845230420000000, 0.845230430000002, 0.845230420000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.559581630000000, 0.559581630000002, 0.559581630000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.940455080000000, 0.940455090000002, 0.940455080000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.321465810000000, 0.321465800000002, 0.321465810000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264279135830588, 0.152581630469110, 0.015371923447235 ] # a* - [ -0.264279135830588, 0.152581629662627, 0.015371923447235 ] # b* - [ -0.000000000000000, -0.305163260131737, 0.015371923447235 ] # c*unit_cell: lattice: - [ 3.783877970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.891938990000000, 3.276934450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 65.053667709999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333384700000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.380907970000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428514200000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.476207680000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.523887340000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.571496430000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.619090510000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666718030000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.714241300000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.761847530000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.809541020000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857220670000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.904829760000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.952423840000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000051360000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.047574630000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.095180870000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.142874350000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.190554010000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.238163090000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.285757170000000 ] mass: 65.380000 reduced_to: 7 - symbol: S # 22 coordinates: [ 0.666666670000000, 0.333333330000000, 0.369011920000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.416547600000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.000000000000000, 0.000000000000000, 0.464219390000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.511897090000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.000000000000000, 0.000000000000000, 0.559581630000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 27 coordinates: [ 0.333333330000000, 0.666666670000000, 0.607121750000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.666666670000000, 0.333333330000000, 0.654799140000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 29 coordinates: [ 0.333333330000000, 0.666666670000000, 0.702345250000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 30 coordinates: [ 0.000000000000000, 0.000000000000000, 0.749880930000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.797552730000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 32 coordinates: [ 0.000000000000000, 0.000000000000000, 0.845230430000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.892914960000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 34 coordinates: [ 0.000000000000000, 0.000000000000000, 0.940455090000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.988132470000000 ] mass: 32.065000 reduced_to: 28 - symbol: S # 36 coordinates: [ 0.000000000000000, 0.000000000000000, 0.035678590000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 37 coordinates: [ 0.666666670000000, 0.333333330000000, 0.083214270000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.130886060000000 ] mass: 32.065000 reduced_to: 24 - symbol: S # 39 coordinates: [ 0.666666670000000, 0.333333330000000, 0.178563760000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 40 coordinates: [ 0.333333330000000, 0.666666670000000, 0.226248290000000 ] mass: 32.065000 reduced_to: 26 - symbol: S # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.273788420000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.321465800000000 ] mass: 32.065000 reduced_to: 28supercell: lattice: - [ 3.783877970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.891938990000000, 3.276934450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 65.053667709999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333384700000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.380907970000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.428514200000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.476207680000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.523887340000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.571496430000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.619090510000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666718030000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.714241300000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.761847530000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.809541020000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.857220670000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.904829760000000 ] mass: 65.380000 reduced_to: 6 - symbol: Zn # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.952423840000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000051360000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.047574630000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.095180870000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.142874350000000 ] mass: 65.380000 reduced_to: 4 - 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