# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c0dce4c5-4af1-4989-9f50-468abdc90643/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 Cd(GaS2)2 / I-4 (82) / materials id 4452](https://mdr.nims.go.jp/datasets/268816e4-825b-4b02-a8d2-a968114d57dd) ## 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.755434950000000, 2.755434940000000, 5.084704590000000 ] # a - [ 2.755434950000000, -2.755434940000000, 5.084704590000000 ] # b - [ 2.755434940000000, 2.755434950000000, -5.084704590000000 ] # c points: - symbol: S # 1 coordinates: [ 0.865922230000000, 0.403580090000000, 0.993783000000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.596419910000000, 0.590202910000000, 0.462342140000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.127860770000000, 0.134077770000000, 0.537657860000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.409797090000000, 0.872139230000000, 0.006217000000000 ] mass: 32.065000 - symbol: Ga # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Cd # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ -0.000000000329276, 0.181459555380648, 0.098334129574281 ] # a* - [ 0.181459555380648, 0.000000000329276, 0.098334129574281 ] # b* - [ 0.181459555051372, 0.181459555709924, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.510869890000000, 0.000000010000000, 0.000000000000000 ] # a - [ -0.000000010000000, 5.510869890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.169409180000001 ] # c points: - symbol: S # 1 coordinates: [ 0.265720430000000, 0.728062570000000, 0.137859660000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.228062570000000, 0.234279570000000, 0.362140340000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.771937430000000, 0.765720430000000, 0.362140340000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.734279570000000, 0.271937430000000, 0.137859660000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.765720430000000, 0.228062570000000, 0.637859660000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.728062570000000, 0.734279570000000, 0.862140340000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 7 coordinates: [ 0.271937430000000, 0.265720430000000, 0.862140340000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 8 coordinates: [ 0.234279570000000, 0.771937430000000, 0.637859660000000 ] mass: 32.065000 reduced_to: 4 - symbol: Ga # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 10 - symbol: Cd # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 13supercell: lattice: - [ 11.021739780000001, 0.000000020000000, 0.000000000000000 ] # a - [ -0.000000020000000, 11.021739780000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.338818360000001 ] # c points: - symbol: S # 1 coordinates: [ 0.132860215000000, 0.364031285000000, 0.068929830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.632860215000000, 0.364031285000000, 0.068929830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.132860215000000, 0.864031285000000, 0.068929830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.632860215000000, 0.864031285000000, 0.068929830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.132860215000000, 0.364031285000000, 0.568929830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.632860215000000, 0.364031285000000, 0.568929830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.132860215000000, 0.864031285000000, 0.568929830000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 8 coordinates: [ 0.632860215000000, 0.864031285000000, 0.568929830000000 ] mass: 32.065000 reduced_to: 1 - 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symbol: S # 54 coordinates: [ 0.635968715000000, 0.132860215000000, 0.931070170000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 55 coordinates: [ 0.135968715000000, 0.632860215000000, 0.931070170000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 56 coordinates: [ 0.635968715000000, 0.632860215000000, 0.931070170000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 57 coordinates: [ 0.117139785000000, 0.385968715000000, 0.318929830000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 58 coordinates: [ 0.617139785000000, 0.385968715000000, 0.318929830000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 59 coordinates: [ 0.117139785000000, 0.885968715000000, 0.318929830000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 60 coordinates: [ 0.617139785000000, 0.885968715000000, 0.318929830000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 61 coordinates: [ 0.117139785000000, 0.385968715000000, 0.818929830000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 62 coordinates: [ 0.617139785000000, 0.385968715000000, 0.818929830000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 63 coordinates: [ 0.117139785000000, 0.885968715000000, 0.818929830000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 64 coordinates: [ 0.617139785000000, 0.885968715000000, 0.818929830000000 ] mass: 32.065000 reduced_to: 25 - symbol: Ga # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.125000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.625000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 81 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 82 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 83 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 84 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 85 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 86 coordinates: [ 0.500000000000000, 0.250000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 87 coordinates: [ 0.000000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 88 coordinates: [ 0.500000000000000, 0.750000000000000, 0.875000000000000 ] mass: 69.723000 reduced_to: 65 - symbol: Ga # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Ga # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 73 - symbol: Cd # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 109 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 110 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 111 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 97 - symbol: Cd # 112 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 97born_effective_charge:- # 1 (S) - [ -1.698600950000000, 0.319839360000000, -0.259996190000000 ] - [ 0.388735180000000, -2.020632160000000, -0.564822660000000 ] - [ -0.372685710000000, -0.551131440000000, -1.874295570000000 ]- # 2 (S) - [ -2.020632160000000, -0.388735180000000, 0.564822660000000 ] - [ -0.319839360000000, -1.698600950000000, -0.259996190000000 ] - [ 0.551131440000000, -0.372685710000000, -1.874295570000000 ]- # 3 (S) - [ -2.020632160000000, -0.388735180000000, -0.564822660000000 ] - [ -0.319839360000000, -1.698600950000000, 0.259996190000000 ] - [ -0.551131440000000, 0.372685710000000, -1.874295570000000 ]- # 4 (S) - [ -1.698600950000000, 0.319839360000000, 0.259996190000000 ] - [ 0.388735180000000, -2.020632160000000, 0.564822660000000 ] - [ 0.372685710000000, 0.551131440000000, -1.874295570000000 ]- # 5 (Ga) - [ 2.471266340000000, -0.176220670000000, -0.000000000000000 ] - [ 0.176220670000000, 2.471266340000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.890967450000000 ]- # 6 (Ga) - [ 2.669414950000000, 0.574459170000000, -0.000000000000000 ] - [ -0.574459170000000, 2.669414950000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.670845340000000 ]- # 7 (Cd) - [ 2.297784940000000, -0.260446870000000, 0.000000000000000 ] - [ 0.260446870000000, 2.297784940000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.935369490000000 ]dielectric_constant: - [ 6.229670010000000, 0.000000270000000, 0.000000000000000 ] - [ -0.000000270000000, 6.229670010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.187599410000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000181460, 0.0000000000000000 ] forces: - [ -0.0931295500000000, 0.0134766400000000, -0.0105393300000000 ] - [ 0.0006263500000000, 0.0000359800000000, -0.0001492600000000 ] - [ -0.0005861700000000, -0.0000165000000000, -0.0003796800000000 ] - [ 0.0010086200000000, -0.0006400100000000, -0.0000383100000000 ] - [ -0.0000191400000000, 0.0000511100000000, 0.0000712000000000 ] - [ 0.0000209400000000, 0.0000549300000000, 0.0000663300000000 ] - [ -0.0000375100000000, 0.0000548600000000, 0.0000497200000000 ] - [ 0.0000415400000000, 0.0000304500000000, 0.0000614700000000 ] - [ -0.0005328400000000, -0.0001536000000000, 0.0003281900000000 ] - [ 0.0003101200000000, 0.0000415100000000, -0.0001696300000000 ] - [ -0.0005649500000000, -0.0026929200000000, -0.0027282000000000 ] - 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