# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fa699c65-d603-41cc-a075-4e34977db3e9/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 Cu2WS4 / P-42m (111) / materials id 8976](https://mdr.nims.go.jp/datasets/dbbdb564-cf3c-407a-8707-77396802cc12) ## 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: "P-42m" number: 111 Hall_symbol: "P -4 2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.354223450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.354223450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.233834580000000 ] # c points: - symbol: S # 1 coordinates: [ 0.240439860000000, 0.759560140000000, 0.246696410000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.759560140000000, 0.759560140000000, 0.753303590000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.240439860000000, 0.240439860000000, 0.753303590000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.759560140000000, 0.240439860000000, 0.246696410000000 ] mass: 32.065000 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 - symbol: W # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 183.840000 reciprocal_lattice: # without 2pi - [ 0.186768447252608, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.186768447252608, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.191064502462743 ] # c*unit_cell: lattice: - [ 5.354223450000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.354223450000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.233834580000000 ] # c points: - symbol: S # 1 coordinates: [ 0.240439860000000, 0.759560140000000, 0.246696410000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.759560140000000, 0.759560140000000, 0.753303590000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.240439860000000, 0.240439860000000, 0.753303590000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.759560140000000, 0.240439860000000, 0.246696410000000 ] mass: 32.065000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 6 - symbol: W # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 183.840000 reduced_to: 7supercell: lattice: - [ 16.062670350000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.062670350000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.467669160000000 ] # c points: - symbol: S # 1 coordinates: [ 0.080146620000000, 0.253186713333333, 0.123348205000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.413479953333333, 0.253186713333333, 0.123348205000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.746813286666667, 0.253186713333333, 0.123348205000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.080146620000000, 0.586520046666667, 0.123348205000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.413479953333333, 0.586520046666667, 0.123348205000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.746813286666667, 0.586520046666667, 0.123348205000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.080146620000000, 0.919853380000000, 0.123348205000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: S # 53 coordinates: [ 0.413479953333333, 0.746813286666667, 0.876651795000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 54 coordinates: [ 0.746813286666667, 0.746813286666667, 0.876651795000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 55 coordinates: [ 0.253186713333333, 0.080146620000000, 0.123348205000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.586520046666667, 0.080146620000000, 0.123348205000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.919853380000000, 0.080146620000000, 0.123348205000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 58 coordinates: [ 0.253186713333333, 0.413479953333333, 0.123348205000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 59 coordinates: [ 0.586520046666667, 0.413479953333333, 0.123348205000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 60 coordinates: [ 0.919853380000000, 0.413479953333333, 0.123348205000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 61 coordinates: [ 0.253186713333333, 0.746813286666667, 0.123348205000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 62 coordinates: [ 0.586520046666667, 0.746813286666667, 0.123348205000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 63 coordinates: [ 0.919853380000000, 0.746813286666667, 0.123348205000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 64 coordinates: [ 0.253186713333333, 0.080146620000000, 0.623348205000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 65 coordinates: [ 0.586520046666667, 0.080146620000000, 0.623348205000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 66 coordinates: [ 0.919853380000000, 0.080146620000000, 0.623348205000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 67 coordinates: [ 0.253186713333333, 0.413479953333333, 0.623348205000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 68 coordinates: [ 0.586520046666667, 0.413479953333333, 0.623348205000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 69 coordinates: [ 0.919853380000000, 0.413479953333333, 0.623348205000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 70 coordinates: [ 0.253186713333333, 0.746813286666667, 0.623348205000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 71 coordinates: [ 0.586520046666667, 0.746813286666667, 0.623348205000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 72 coordinates: [ 0.919853380000000, 0.746813286666667, 0.623348205000000 ] mass: 32.065000 reduced_to: 55 - symbol: Cu # 73 coordinates: [ 0.000000000000000, 0.166666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 74 coordinates: [ 0.333333333333333, 0.166666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 75 coordinates: [ 0.666666666666667, 0.166666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 79 coordinates: [ 0.000000000000000, 0.833333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 80 coordinates: [ 0.333333333333333, 0.833333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 81 coordinates: [ 0.666666666666667, 0.833333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 83 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 91 coordinates: [ 0.166666666666667, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 93 coordinates: [ 0.833333333333333, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 94 coordinates: [ 0.166666666666667, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 95 coordinates: [ 0.500000000000000, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 96 coordinates: [ 0.833333333333333, 0.333333333333333, 0.000000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 97 coordinates: [ 0.166666666666667, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 98 coordinates: [ 0.500000000000000, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 99 coordinates: [ 0.833333333333333, 0.666666666666667, 0.000000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: Cu # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 63.546000 reduced_to: 91 - symbol: W # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 183.840000 reduced_to: 109 - symbol: W # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 183.840000 reduced_to: 109born_effective_charge:- # 1 (S) - [ -0.600597880000000, 0.501084780000000, -0.842145210000000 ] - [ 0.501084780000000, -0.600597880000000, 0.842145210000000 ] - [ -0.440358400000000, 0.440358400000000, -0.329550190000000 ]- # 2 (S) - [ -0.600597880000000, -0.501084780000000, -0.842145210000000 ] - [ -0.501084780000000, -0.600597880000000, -0.842145210000000 ] - [ -0.440358400000000, -0.440358400000000, -0.329550190000000 ]- # 3 (S) - [ -0.600597880000000, -0.501084780000000, 0.842145210000000 ] - [ -0.501084780000000, -0.600597880000000, 0.842145210000000 ] - [ 0.440358400000000, 0.440358400000000, -0.329550190000000 ]- # 4 (S) - [ -0.600597880000000, 0.501084780000000, 0.842145210000000 ] - [ 0.501084780000000, -0.600597880000000, -0.842145210000000 ] - [ 0.440358400000000, -0.440358400000000, -0.329550190000000 ]- # 5 (Cu) - [ 0.336068880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.333320410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.198265070000000 ]- # 6 (Cu) - [ -0.333320410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.336068880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.198265070000000 ]- # 7 (W) - [ 2.399643050000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.399643050000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.921670640000000 ]dielectric_constant: - [ 6.939607590000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.939607590000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.559676900000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1037368100000000, 0.0267557800000000, -0.0560384500000000 ] - 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