# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4a8aa42f-e779-4a4f-a6df-ed0100f4995d/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 Hg2GeSe4 / I-4 (82) / materials id 3167](https://mdr.nims.go.jp/datasets/a6fea797-d5da-40f2-9924-02b4566c49c6) ## 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-4" number: 82 Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.175765483595817, 0.000000000000000, 0.088663809542789 ] # b* - [ 0.175765483595817, 0.175765483595817, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.689399190000000, 0.000000000000000, 0.000000000000000 ] # a - [ -0.000000000000000, 5.689399190000000, -0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.278558920000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.189341170000000, 0.234691560000000, 0.116331970000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.265308440000000, 0.689341170000000, 0.383668030000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.810658830000000, 0.765308440000000, 0.116331970000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.734691560000000, 0.310658830000000, 0.383668030000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.689341170000000, 0.734691560000000, 0.616331970000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 8 coordinates: [ 0.765308440000000, 0.189341170000000, 0.883668030000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.310658830000000, 0.265308440000000, 0.616331970000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 10 coordinates: [ 0.234691560000000, 0.810658830000000, 0.883668030000000 ] mass: 78.960000 reduced_to: 6 - symbol: Hg # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 12 - symbol: Hg # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 11 - symbol: Hg # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 12supercell: lattice: - [ 17.068197569999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.068197569999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.278558920000000 ] # c points: - symbol: Ge # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.250000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.250000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.250000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 6 coordinates: [ 0.666666666666667, 0.500000000000000, 0.250000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 7 coordinates: [ 0.000000000000000, 0.833333333333333, 0.250000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 8 coordinates: [ 0.333333333333333, 0.833333333333333, 0.250000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 9 coordinates: [ 0.666666666666667, 0.833333333333333, 0.250000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 12 coordinates: [ 0.833333333333333, 0.000000000000000, 0.750000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 13 coordinates: [ 0.166666666666667, 0.333333333333333, 0.750000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 14 coordinates: [ 0.500000000000000, 0.333333333333333, 0.750000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 15 coordinates: [ 0.833333333333333, 0.333333333333333, 0.750000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 16 coordinates: [ 0.166666666666667, 0.666666666666667, 0.750000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 17 coordinates: [ 0.500000000000000, 0.666666666666667, 0.750000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Ge # 18 coordinates: [ 0.833333333333333, 0.666666666666667, 0.750000000000000 ] mass: 72.640000 reduced_to: 1 - symbol: Se # 19 coordinates: [ 0.063113723333333, 0.078230520000000, 0.116331970000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.396447056666667, 0.078230520000000, 0.116331970000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.729780390000000, 0.078230520000000, 0.116331970000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 22 coordinates: [ 0.063113723333333, 0.411563853333333, 0.116331970000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 23 coordinates: [ 0.396447056666667, 0.411563853333333, 0.116331970000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 24 coordinates: [ 0.729780390000000, 0.411563853333333, 0.116331970000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 25 coordinates: [ 0.063113723333333, 0.744897186666667, 0.116331970000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 26 coordinates: [ 0.396447056666667, 0.744897186666667, 0.116331970000000 ] mass: 78.960000 reduced_to: 19 - 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symbol: Se # 81 coordinates: [ 0.770219610000000, 0.755102813333333, 0.616331970000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 82 coordinates: [ 0.078230520000000, 0.270219610000000, 0.883668030000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 83 coordinates: [ 0.411563853333333, 0.270219610000000, 0.883668030000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 84 coordinates: [ 0.744897186666667, 0.270219610000000, 0.883668030000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 85 coordinates: [ 0.078230520000000, 0.603552943333333, 0.883668030000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 86 coordinates: [ 0.411563853333333, 0.603552943333333, 0.883668030000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 87 coordinates: [ 0.744897186666667, 0.603552943333333, 0.883668030000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 88 coordinates: [ 0.078230520000000, 0.936886276666667, 0.883668030000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 89 coordinates: [ 0.411563853333333, 0.936886276666667, 0.883668030000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 90 coordinates: [ 0.744897186666667, 0.936886276666667, 0.883668030000000 ] mass: 78.960000 reduced_to: 46 - symbol: Hg # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 100 coordinates: [ 0.166666666666667, 0.000000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 100 - symbol: Hg # 101 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 100 - symbol: Hg # 102 coordinates: [ 0.833333333333333, 0.000000000000000, 0.250000000000000 ] mass: 200.590000 reduced_to: 100 - symbol: Hg # 103 coordinates: [ 0.166666666666667, 0.333333333333333, 0.250000000000000 ] mass: 200.590000 reduced_to: 100 - symbol: Hg # 104 coordinates: [ 0.500000000000000, 0.333333333333333, 0.250000000000000 ] mass: 200.590000 reduced_to: 100 - symbol: Hg # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.250000000000000 ] mass: 200.590000 reduced_to: 100 - symbol: Hg # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.250000000000000 ] mass: 200.590000 reduced_to: 100 - symbol: Hg # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.250000000000000 ] mass: 200.590000 reduced_to: 100 - symbol: Hg # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.250000000000000 ] mass: 200.590000 reduced_to: 100 - symbol: Hg # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 200.590000 reduced_to: 91 - symbol: Hg # 118 coordinates: [ 0.000000000000000, 0.166666666666667, 0.750000000000000 ] mass: 200.590000 reduced_to: 100 - symbol: Hg # 119 coordinates: [ 0.333333333333333, 0.166666666666667, 0.750000000000000 ] mass: 200.590000 reduced_to: 100 - symbol: Hg # 120 coordinates: [ 0.666666666666667, 0.166666666666667, 0.750000000000000 ] mass: 200.590000 reduced_to: 100 - symbol: Hg # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 100 - symbol: Hg # 122 coordinates: [ 0.333333333333333, 0.500000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 100 - symbol: Hg # 123 coordinates: [ 0.666666666666667, 0.500000000000000, 0.750000000000000 ] mass: 200.590000 reduced_to: 100 - symbol: Hg # 124 coordinates: [ 0.000000000000000, 0.833333333333333, 0.750000000000000 ] mass: 200.590000 reduced_to: 100 - symbol: Hg # 125 coordinates: [ 0.333333333333333, 0.833333333333333, 0.750000000000000 ] mass: 200.590000 reduced_to: 100 - symbol: Hg # 126 coordinates: [ 0.666666666666667, 0.833333333333333, 0.750000000000000 ] mass: 200.590000 reduced_to: 100born_effective_charge:- # 1 (Ge) - [ 2.076605320000000, -2.034947870000000, -0.000000000000000 ] - [ 2.034947870000000, 2.076605320000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.695035730000000 ]- # 2 (Se) - [ -2.911171910000000, 1.534348560000000, 0.540442820000000 ] - [ 0.797829150000000, -2.028213760000000, -0.017547420000000 ] - [ -0.003572950000000, 0.270081120000000, -2.360789700000000 ]- # 3 (Se) - [ -2.028213760000000, -0.797829150000000, -0.017547420000000 ] - [ -1.534348560000000, -2.911171910000000, -0.540442820000000 ] - [ 0.270081120000000, 0.003572950000000, -2.360789700000000 ]- # 4 (Se) - [ -2.911171910000000, 1.534348560000000, -0.540442820000000 ] - [ 0.797829150000000, -2.028213760000000, 0.017547420000000 ] - [ 0.003572950000000, -0.270081120000000, -2.360789700000000 ]- # 5 (Se) - [ -2.028213760000000, -0.797829150000000, 0.017547420000000 ] - 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