# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dd21f1f3-e963-4a70-8060-335ee0a40108/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 GaCuS2 / I-42d (122) / materials id 5238](https://mdr.nims.go.jp/datasets/f1234741-12d8-4cef-b335-11e50ea10d3e) ## 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-42d" number: 122 Hall_symbol: "I -4 2bw"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: - 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[ 0.000000000000000, 0.189607191823539, 0.095525489130744 ] # a* - [ 0.189607191823539, 0.000000000000000, 0.095525489130744 ] # b* - [ 0.189607191823539, 0.189607191823539, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.274061550000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.274061550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.468410150000000 ] # c points: - symbol: S # 1 coordinates: [ 0.745920730000000, 0.750000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.250000000000000, 0.745920730000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.254079270000000, 0.250000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.750000000000000, 0.254079270000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.245920730000000, 0.250000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.750000000000000, 0.245920730000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 7 coordinates: [ 0.754079270000000, 0.750000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 8 coordinates: [ 0.250000000000000, 0.754079270000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 4 - symbol: Cu # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Cu # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 10 - symbol: Ga # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 14 - 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symbol: Cu # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 65 - symbol: Cu # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Cu # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 73 - symbol: Ga # 97 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 98 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 99 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 100 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 101 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 102 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 103 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 104 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 113 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 114 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 115 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 116 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 118 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 119 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 120 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 97 - symbol: Ga # 121 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 122 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 123 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 124 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 125 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 126 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 127 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 105 - symbol: Ga # 128 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 105born_effective_charge:- # 1 (S) - [ -1.481286510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.933162420000000, 0.885469860000000 ] - [ -0.000000000000000, 0.815028390000000, -1.851126470000000 ]- # 2 (S) - [ -1.933162420000000, -0.000000000000000, 0.885469860000000 ] - [ -0.000000000000000, -1.481286510000000, 0.000000000000000 ] - [ 0.815028390000000, 0.000000000000000, -1.851126470000000 ]- # 3 (S) - [ -1.481286510000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.933162420000000, -0.885469860000000 ] - [ 0.000000000000000, -0.815028390000000, -1.851126470000000 ]- # 4 (S) - [ -1.933162420000000, -0.000000000000000, -0.885469860000000 ] - [ 0.000000000000000, -1.481286510000000, 0.000000000000000 ] - [ -0.815028390000000, -0.000000000000000, -1.851126470000000 ]- # 5 (Cu) - [ 0.750583130000000, -0.175782900000000, 0.000000000000000 ] - [ 0.175782900000000, 0.750583130000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.838278070000000 ]- # 6 (Cu) - [ 0.750583130000000, 0.175782900000000, 0.000000000000000 ] - [ -0.175782900000000, 0.750583130000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.838278070000000 ]- # 7 (Ga) - [ 2.663865800000000, 0.177720020000000, 0.000000000000000 ] - [ -0.177720020000000, 2.663865800000000, 0.000000000000000 ] - 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