# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/56672d85-0a56-4747-a599-8f8941396593/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 Zn2GeS4 / I-42m (121) / materials id 675748](https://mdr.nims.go.jp/datasets/8df0ba5f-96c5-4b3d-822a-c1e0876bc733) ## 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: "I-42m" number: 121 Hall_symbol: "I -4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.690719240000000, 2.690719240000000, 4.975085300000000 ] # a - [ 2.690719240000000, -2.690719240000000, 4.975085300000000 ] # b - [ 2.690719240000000, 2.690719240000000, -4.975085300000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Ge # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 - symbol: S # 4 coordinates: [ 0.633972000000000, 0.633972000000000, 0.500360620000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.133611380000000, 0.133611380000000, 0.499639380000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.366028000000000, 0.866388620000000, 0.000000000000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.866388620000000, 0.366028000000000, 0.000000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.185823921190678, 0.100500789403551 ] # a* - [ 0.185823921190678, 0.000000000000000, 0.100500789403551 ] # b* - [ 0.185823921190678, 0.185823921190678, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.381438480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.381438480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.950170600000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Ge # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.250180310000000, 0.250180310000000, 0.383791690000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.749819690000000, 0.749819690000000, 0.383791690000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.250180310000000, 0.749819690000000, 0.616208310000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.749819690000000, 0.250180310000000, 0.616208310000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.750180310000000, 0.750180310000000, 0.883791690000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 12 coordinates: [ 0.249819690000000, 0.249819690000000, 0.883791690000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 13 coordinates: [ 0.750180310000000, 0.249819690000000, 0.116208310000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 14 coordinates: [ 0.249819690000000, 0.750180310000000, 0.116208310000000 ] mass: 32.065000 reduced_to: 10supercell: lattice: - [ 10.762876960000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.762876960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.900341200000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 26 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 27 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 28 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Zn # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 65.380000 reduced_to: 9 - symbol: Ge # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 42 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 43 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 44 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 45 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 46 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 47 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: Ge # 48 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 72.640000 reduced_to: 33 - symbol: S # 49 coordinates: [ 0.125090155000000, 0.125090155000000, 0.191895845000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.625090155000000, 0.125090155000000, 0.191895845000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.125090155000000, 0.625090155000000, 0.191895845000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.625090155000000, 0.625090155000000, 0.191895845000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.125090155000000, 0.125090155000000, 0.691895845000000 ] mass: 32.065000 reduced_to: 49 - 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symbol: S # 81 coordinates: [ 0.375090155000000, 0.375090155000000, 0.441895845000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 82 coordinates: [ 0.875090155000000, 0.375090155000000, 0.441895845000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 83 coordinates: [ 0.375090155000000, 0.875090155000000, 0.441895845000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 84 coordinates: [ 0.875090155000000, 0.875090155000000, 0.441895845000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 85 coordinates: [ 0.375090155000000, 0.375090155000000, 0.941895845000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 86 coordinates: [ 0.875090155000000, 0.375090155000000, 0.941895845000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 87 coordinates: [ 0.375090155000000, 0.875090155000000, 0.941895845000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 88 coordinates: [ 0.875090155000000, 0.875090155000000, 0.941895845000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 89 coordinates: [ 0.124909845000000, 0.124909845000000, 0.441895845000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 90 coordinates: [ 0.624909845000000, 0.124909845000000, 0.441895845000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 91 coordinates: [ 0.124909845000000, 0.624909845000000, 0.441895845000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 92 coordinates: [ 0.624909845000000, 0.624909845000000, 0.441895845000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 93 coordinates: [ 0.124909845000000, 0.124909845000000, 0.941895845000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 94 coordinates: [ 0.624909845000000, 0.124909845000000, 0.941895845000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 95 coordinates: [ 0.124909845000000, 0.624909845000000, 0.941895845000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 96 coordinates: [ 0.624909845000000, 0.624909845000000, 0.941895845000000 ] mass: 32.065000 reduced_to: 57 - symbol: S # 97 coordinates: [ 0.375090155000000, 0.124909845000000, 0.058104155000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 98 coordinates: [ 0.875090155000000, 0.124909845000000, 0.058104155000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 99 coordinates: [ 0.375090155000000, 0.624909845000000, 0.058104155000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 100 coordinates: [ 0.875090155000000, 0.624909845000000, 0.058104155000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 101 coordinates: [ 0.375090155000000, 0.124909845000000, 0.558104155000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 102 coordinates: [ 0.875090155000000, 0.124909845000000, 0.558104155000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 103 coordinates: [ 0.375090155000000, 0.624909845000000, 0.558104155000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 104 coordinates: [ 0.875090155000000, 0.624909845000000, 0.558104155000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 105 coordinates: [ 0.124909845000000, 0.375090155000000, 0.058104155000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.624909845000000, 0.375090155000000, 0.058104155000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.124909845000000, 0.875090155000000, 0.058104155000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 108 coordinates: [ 0.624909845000000, 0.875090155000000, 0.058104155000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 109 coordinates: [ 0.124909845000000, 0.375090155000000, 0.558104155000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 110 coordinates: [ 0.624909845000000, 0.375090155000000, 0.558104155000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 111 coordinates: [ 0.124909845000000, 0.875090155000000, 0.558104155000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 112 coordinates: [ 0.624909845000000, 0.875090155000000, 0.558104155000000 ] mass: 32.065000 reduced_to: 73born_effective_charge:- # 1 (Zn) - [ 2.014621860000000, 0.410140390000000, -0.000000000000000 ] - [ -0.410140390000000, 2.014621860000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.906471940000000 ]- # 2 (Zn) - [ 2.014621860000000, -0.410140390000000, -0.000000000000000 ] - [ 0.410140390000000, 2.014621860000001, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 1.906471940000000 ]- # 3 (Ge) - [ 2.701444720000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.701444720000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.251506980000000 ]- # 4 (S) - [ -1.682672110000000, 0.173115720000000, 0.411801090000000 ] - [ 0.173115720000000, -1.682672110000000, 0.411801090000000 ] - [ 0.481620920000000, 0.481620920000000, -1.766112720000000 ]- # 5 (S) - [ -1.682672110000000, 0.173115720000000, -0.411801090000000 ] - [ 0.173115720000000, -1.682672110000000, -0.411801090000000 ] - [ -0.481620920000000, -0.481620920000000, -1.766112720000000 ]- # 6 (S) - [ -1.682672110000000, -0.173115720000000, -0.411801090000000 ] - [ -0.173115720000000, -1.682672110000000, 0.411801090000000 ] - [ -0.481620920000000, 0.481620920000000, -1.766112720000000 ]- # 7 (S) - [ -1.682672110000000, -0.173115720000000, 0.411801090000000 ] - [ -0.173115720000000, -1.682672110000000, -0.411801090000000 ] - [ 0.481620920000000, -0.481620920000000, -1.766112720000000 ]dielectric_constant: - [ 6.209805930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.209805930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.461539630000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0706972100000000, -0.0000012100000000, 0.0000650700000000 ] - [ 0.0018223400000000, 0.0005053600000000, -0.0000060600000000 ] - [ -0.0005220800000000, -0.0005059400000000, -0.0000006300000000 ] - [ 0.0008028300000000, -0.0000003600000000, -0.0000001800000000 ] - [ -0.0000661700000000, -0.0000004000000000, 0.0000002100000000 ] - [ 0.0000399200000000, 0.0000056300000000, 0.0000005100000000 ] - [ -0.0000532700000000, -0.0000063100000000, 0.0000004300000000 ] - [ 0.0000296500000000, -0.0000002600000000, 0.0000002300000000 ] - [ -0.0009724400000000, 0.0003701300000000, -0.0000007600000000 ] - [ 0.0008491800000000, -0.0009623900000000, 0.0000017500000000 ] - [ -0.0009933000000000, 0.0002976500000000, 0.0000001100000000 ] - 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