# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/019d69bb-70a7-40f0-a5b5-bef55244445d/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 / F-43m (216) / materials id 10695](https://mdr.nims.go.jp/datasets/e55ae1b3-b556-49b8-a1bd-83a061435410) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "F-43m" number: 216 Hall_symbol: "F -4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: S # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 5supercell: lattice: - [ 10.710284880000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.710284880000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.710284880000000 ] # c points: - symbol: S # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 9 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 10 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 11 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 12 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 13 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 14 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 15 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 16 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 17 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 18 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 19 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 20 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 21 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 22 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 23 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 24 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 25 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 26 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 27 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 28 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 29 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 30 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 31 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 32 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: Zn # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 41 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 42 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 43 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 44 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 45 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 46 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 47 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 48 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 53 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 54 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 55 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 56 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 57 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 58 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 59 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 60 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 61 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 62 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 63 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 33 - symbol: Zn # 64 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 33born_effective_charge:- # 1 (S) - 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