# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e6f4a115-79bf-40c9-a50c-eb52051c9a13/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 ZnTe / F-43m (216) / materials id 2176](https://mdr.nims.go.jp/datasets/7b7be01b-9357-413c-8b5d-57c85640bed5) ## 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: - [ 0.000000000000000, 3.032655925000000, 3.032655925000000 ] # a - [ 3.032655925000000, 0.000000000000000, 3.032655925000000 ] # b - [ 3.032655925000000, 3.032655925000000, 0.000000000000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Te # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ -0.164871984282226, 0.164871984282226, 0.164871984282226 ] # a* - [ 0.164871984282226, -0.164871984282226, 0.164871984282226 ] # b* - [ 0.164871984282226, 0.164871984282226, -0.164871984282226 ] # c*unit_cell: lattice: - [ 6.065311850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.065311850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.065311850000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Te # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 5supercell: lattice: - [ 12.130623699999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.130623699999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.130623699999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Te # 33 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 34 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 35 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 36 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 37 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 38 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 39 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 40 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 41 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 42 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 43 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 44 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 45 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 46 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 47 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 48 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 49 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 50 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 51 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 52 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 53 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 54 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 55 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 56 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 57 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 58 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 59 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 60 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 61 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 62 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 63 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 33 - symbol: Te # 64 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 127.600000 reduced_to: 33born_effective_charge:- # 1 (Zn) - [ 2.230018130000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.230018130000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.230018130000000 ]- # 2 (Te) - [ -2.230018130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.230018130000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.230018130000000 ]dielectric_constant: - [ 12.916837299999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 12.916837299999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 12.916837299999999 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0554230200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0007021900000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000531100000000, 0.0000000000000000, 0.0000000000000000 ] - 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