# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7f6c5ff1-15b2-4a3b-bc9b-5e3edee06592/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 CuBS2 / I-42d (122) / materials id 12954](https://mdr.nims.go.jp/datasets/d308ba70-b210-4424-903c-4e7bfa5376bd) ## 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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symbol: Cu # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 14supercell: lattice: - [ 9.875291300000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.875291300000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.012655599999999 ] # c points: - symbol: B # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.375000000000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.875000000000000 ] mass: 10.811000 reduced_to: 1 - 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symbol: S # 96 coordinates: [ 0.900843790000000, 0.625000000000000, 0.562500000000000 ] mass: 32.065000 reduced_to: 57 - symbol: Cu # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 113 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 114 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 115 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 116 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 117 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 118 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 119 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 120 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 121 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 122 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 123 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 124 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 125 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 126 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 127 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 105 - symbol: Cu # 128 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 63.546000 reduced_to: 105born_effective_charge:- # 1 (B) - [ 1.709167870000000, 0.025354010000000, 0.000000000000000 ] - [ -0.025354010000000, 1.709167870000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.994648020000000 ]- # 2 (B) - [ 1.709167870000000, -0.025354010000000, 0.000000000000000 ] - [ 0.025354010000000, 1.709167870000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.994648020000000 ]- # 3 (S) - [ -1.329956460000000, 0.000000000000000, 0.592184850000000 ] - [ 0.000000000000000, -0.902760410000000, -0.000000000000000 ] - [ 0.581755360000000, -0.000000000000000, -1.170004180000000 ]- # 4 (S) - [ -0.902760410000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.329956460000000, 0.592184850000000 ] - [ 0.000000000000000, 0.581755360000000, -1.170004180000000 ]- # 5 (S) - [ -1.329956460000000, 0.000000000000000, -0.592184850000000 ] - [ 0.000000000000000, -0.902760410000000, 0.000000000000000 ] - [ -0.581755360000000, 0.000000000000000, -1.170004180000000 ]- # 6 (S) - [ -0.902760410000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.329956460000000, -0.592184850000000 ] - [ -0.000000000000000, -0.581755360000000, -1.170004180000000 ]- # 7 (Cu) - [ 0.523549000000000, 0.177896920000000, -0.000000000000000 ] - 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