# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d7957ed1-f48d-4b1c-ba56-bb90c48e32f9/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 555763](https://mdr.nims.go.jp/datasets/f2c9d22f-9ad9-4e98-a0c9-e364b44b4db2) ## 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: "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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.891695746666668, 1.092171046666665, 9.296906723333324 ] # a - [ -1.891695743333331, 1.092171046666665, 9.296906723333324 ] # b - [ -0.000000003333331, -2.184342093333334, 9.296906723333324 ] # c points: - symbol: Zn # 1 coordinates: [ 0.000017750000000, 0.000017760000002, 0.000017750000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.777705860000000, 0.777705860000002, 0.777705860000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.555428460000000, 0.555428450000003, 0.555428460000000 ] mass: 65.380000 - symbol: S # 4 coordinates: [ 0.916738950000000, 0.916738950000003, 0.916738950000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.472176470000000, 0.472176460000002, 0.472176470000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.694606520000000, 0.694606520000002, 0.694606520000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.264313117646728, 0.152601249350837, 0.035854219392858 ] # a* - [ -0.264313117646728, 0.152601250157527, 0.035854219392858 ] # b* - [ 0.000000000000000, -0.305202499508365, 0.035854219392858 ] # c*unit_cell: lattice: - [ 3.783391490000000, 0.000000000000000, 0.000000000000000 ] # a - [ -1.891695740000000, 3.276513140000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.890720170000002 ] # c points: - symbol: Zn # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666684420000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.777705860000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.888761790000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000017760000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.111039190000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.222095120000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 7 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333351090000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.444372530000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.555428460000000 ] mass: 65.380000 reduced_to: 3 - symbol: S # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916738950000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.805509800000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.694606520000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250072280000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.138843130000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.027939850000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.583405620000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.472176460000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.361273180000000 ] mass: 32.065000 reduced_to: 12supercell: lattice: - [ 7.566782980000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.783391480000000, 6.553026280000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 27.890720170000002 ] # c points: - symbol: Zn # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666684420000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666684420000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666684420000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666684420000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.777705860000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.777705860000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.777705860000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.777705860000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.888761790000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.888761790000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.888761790000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.888761790000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000017760000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000017760000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000017760000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000017760000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.333333335000000, 0.166666665000000, 0.111039190000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 18 coordinates: [ 0.833333335000000, 0.166666665000000, 0.111039190000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 19 coordinates: [ 0.333333335000000, 0.666666665000000, 0.111039190000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 20 coordinates: [ 0.833333335000000, 0.666666665000000, 0.111039190000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.222095120000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.222095120000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.222095120000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.222095120000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 25 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333351090000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333351090000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 27 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333351090000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 28 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333351090000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 29 coordinates: [ 0.166666665000000, 0.333333335000000, 0.444372530000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 30 coordinates: [ 0.666666665000000, 0.333333335000000, 0.444372530000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 31 coordinates: [ 0.166666665000000, 0.833333335000000, 0.444372530000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 32 coordinates: [ 0.666666665000000, 0.833333335000000, 0.444372530000000 ] mass: 65.380000 reduced_to: 5 - symbol: Zn # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.555428460000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.555428460000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.555428460000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.555428460000000 ] mass: 65.380000 reduced_to: 9 - symbol: S # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.916738950000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.916738950000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.916738950000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.916738950000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.333333335000000, 0.166666665000000, 0.805509800000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.833333335000000, 0.166666665000000, 0.805509800000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.333333335000000, 0.666666665000000, 0.805509800000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 44 coordinates: [ 0.833333335000000, 0.666666665000000, 0.805509800000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 45 coordinates: [ 0.000000000000000, 0.000000000000000, 0.694606520000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.500000000000000, 0.000000000000000, 0.694606520000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.000000000000000, 0.500000000000000, 0.694606520000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 48 coordinates: [ 0.500000000000000, 0.500000000000000, 0.694606520000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 49 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250072280000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 50 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250072280000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 51 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250072280000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 52 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250072280000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 53 coordinates: [ 0.166666665000000, 0.333333335000000, 0.138843130000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 54 coordinates: [ 0.666666665000000, 0.333333335000000, 0.138843130000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 55 coordinates: [ 0.166666665000000, 0.833333335000000, 0.138843130000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 56 coordinates: [ 0.666666665000000, 0.833333335000000, 0.138843130000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 57 coordinates: [ 0.333333335000000, 0.166666665000000, 0.027939850000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 58 coordinates: [ 0.833333335000000, 0.166666665000000, 0.027939850000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 59 coordinates: [ 0.333333335000000, 0.666666665000000, 0.027939850000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 60 coordinates: [ 0.833333335000000, 0.666666665000000, 0.027939850000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 61 coordinates: [ 0.166666665000000, 0.333333335000000, 0.583405620000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 62 coordinates: [ 0.666666665000000, 0.333333335000000, 0.583405620000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 63 coordinates: [ 0.166666665000000, 0.833333335000000, 0.583405620000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 64 coordinates: [ 0.666666665000000, 0.833333335000000, 0.583405620000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.472176460000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.472176460000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.472176460000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.472176460000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.361273180000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.361273180000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.361273180000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.361273180000000 ] mass: 32.065000 reduced_to: 45born_effective_charge:- # 1 (Zn) - [ 1.978167100000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.978167100000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.972544560000000 ]- # 2 (Zn) - [ 1.960708900000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.960708900000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.999845460000000 ]- # 3 (Zn) - [ 1.937045770000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.937045770000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.993851330000000 ]- # 4 (S) - [ -1.947729330000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.947729330000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.011003600000000 ]- # 5 (S) - [ -1.961671620000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.961671620000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.981684250000000 ]- # 6 (S) - [ -1.966520810000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.966520810000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.973553500000000 ]dielectric_constant: - [ 6.292508900000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 6.292508900000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.148391380000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - 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