# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5962d7f1-6a22-4394-b154-f44bf06f6b95/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 Cd2As3Br / C2/c (15) / materials id 28900](https://mdr.nims.go.jp/datasets/8ce1ddee-e8d9-44f2-8375-c9178527dddb) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.129456120000000, -4.689256540000000, -0.021441325000000 ] # a - [ 4.129456120000000, 4.689256540000000, -0.021441325000000 ] # b - [ -1.591909780000000, 0.000000000000000, 7.789607600000000 ] # c points: - symbol: As # 1 coordinates: [ 0.176772810000000, 0.082372370000000, 0.975800270000000 ] mass: 74.921600 - symbol: As # 2 coordinates: [ 0.917627630000000, 0.823227190000000, 0.524199730000000 ] mass: 74.921600 - symbol: As # 3 coordinates: [ 0.823227190000000, 0.917627630000000, 0.024199730000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.789474340000000, 0.210525660000000, 0.250000000000000 ] mass: 74.921600 - symbol: As # 5 coordinates: [ 0.210525660000000, 0.789474340000000, 0.750000000000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.082372370000000, 0.176772810000000, 0.475800270000000 ] mass: 74.921600 - symbol: Br # 7 coordinates: [ 0.367303230000000, 0.632696770000000, 0.250000000000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.632696770000000, 0.367303230000000, 0.750000000000000 ] mass: 79.904000 - symbol: Cd # 9 coordinates: [ 0.391574500000000, 0.085833940000000, 0.298205920000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.914166060000000, 0.608425500000000, 0.201794080000000 ] mass: 112.411000 - symbol: Cd # 11 coordinates: [ 0.085833940000000, 0.391574500000000, 0.798205920000000 ] mass: 112.411000 - symbol: Cd # 12 coordinates: [ 0.608425500000000, 0.914166060000000, 0.701794080000000 ] mass: 112.411000 reciprocal_lattice: # without 2pi - [ 0.121209937951163, -0.106626710595791, 0.024770860814305 ] # a* - [ 0.121209937951163, 0.106626710595791, 0.024770860814305 ] # b* - [ 0.000667274092944, 0.000000000000000, 0.128512537673207 ] # c*unit_cell: lattice: - [ 8.258912240000001, 0.000000000000000, -0.042882650000000 ] # a - [ 0.000000000000000, 9.378513079999999, 0.000000000000000 ] # b - [ -1.591909780000000, 0.000000000000000, 7.789607600000000 ] # c points: - symbol: As # 1 coordinates: [ 0.129572590000000, 0.952799780000000, 0.975800270000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.870427410000000, 0.952799780000000, 0.524199730000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.870427410000000, 0.047200220000000, 0.024199730000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.500000000000000, 0.710525660000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.500000000000000, 0.289474340000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.129572590000000, 0.047200220000000, 0.475800270000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.629572590000000, 0.452799780000000, 0.975800270000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 8 coordinates: [ 0.370427410000000, 0.452799780000000, 0.524199730000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 9 coordinates: [ 0.370427410000000, 0.547200220000000, 0.024199730000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 10 coordinates: [ 0.000000000000000, 0.210525660000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 11 coordinates: [ 0.000000000000000, 0.789474340000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 12 coordinates: [ 0.629572590000000, 0.547200220000000, 0.475800270000000 ] mass: 74.921600 reduced_to: 6 - symbol: Br # 13 coordinates: [ 0.500000000000000, 0.132696770000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.867303230000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.000000000000000, 0.632696770000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 16 coordinates: [ 0.000000000000000, 0.367303230000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Cd # 17 coordinates: [ 0.238704220000000, 0.847129720000000, 0.298205920000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 18 coordinates: [ 0.761295780000000, 0.847129720000000, 0.201794080000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 19 coordinates: [ 0.238704220000000, 0.152870280000000, 0.798205920000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 20 coordinates: [ 0.761295780000000, 0.152870280000000, 0.701794080000000 ] mass: 112.411000 reduced_to: 20 - symbol: Cd # 21 coordinates: [ 0.738704220000000, 0.347129720000000, 0.298205920000000 ] mass: 112.411000 reduced_to: 17 - symbol: Cd # 22 coordinates: [ 0.261295780000000, 0.347129720000000, 0.201794080000000 ] mass: 112.411000 reduced_to: 18 - symbol: Cd # 23 coordinates: [ 0.738704220000000, 0.652870280000000, 0.798205920000000 ] mass: 112.411000 reduced_to: 19 - symbol: Cd # 24 coordinates: [ 0.261295780000000, 0.652870280000000, 0.701794080000000 ] mass: 112.411000 reduced_to: 20supercell: lattice: - [ 16.517824480000002, 0.000000000000000, -0.085765300000000 ] # a - [ 0.000000000000000, 9.378513079999999, 0.000000000000000 ] # b - [ -3.183819560000000, 0.000000000000000, 15.579215200000000 ] # c points: - symbol: As # 1 coordinates: [ 0.064786295000000, 0.952799780000000, 0.487900135000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.564786295000000, 0.952799780000000, 0.487900135000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 3 coordinates: [ 0.064786295000000, 0.952799780000000, 0.987900135000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 4 coordinates: [ 0.564786295000000, 0.952799780000000, 0.987900135000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 5 coordinates: [ 0.435213705000000, 0.952799780000000, 0.262099865000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.935213705000000, 0.952799780000000, 0.262099865000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 7 coordinates: [ 0.435213705000000, 0.952799780000000, 0.762099865000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 8 coordinates: [ 0.935213705000000, 0.952799780000000, 0.762099865000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 9 coordinates: [ 0.435213705000000, 0.047200220000000, 0.012099865000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 10 coordinates: [ 0.935213705000000, 0.047200220000000, 0.012099865000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 11 coordinates: [ 0.435213705000000, 0.047200220000000, 0.512099865000000 ] mass: 74.921600 reduced_to: 9 - 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symbol: As # 30 coordinates: [ 0.685213705000000, 0.452799780000000, 0.262099865000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 31 coordinates: [ 0.185213705000000, 0.452799780000000, 0.762099865000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 32 coordinates: [ 0.685213705000000, 0.452799780000000, 0.762099865000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 33 coordinates: [ 0.185213705000000, 0.547200220000000, 0.012099865000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 34 coordinates: [ 0.685213705000000, 0.547200220000000, 0.012099865000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 35 coordinates: [ 0.185213705000000, 0.547200220000000, 0.512099865000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 36 coordinates: [ 0.685213705000000, 0.547200220000000, 0.512099865000000 ] mass: 74.921600 reduced_to: 9 - symbol: As # 37 coordinates: [ 0.000000000000000, 0.210525660000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 38 coordinates: [ 0.500000000000000, 0.210525660000000, 0.125000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 39 coordinates: [ 0.000000000000000, 0.210525660000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 40 coordinates: [ 0.500000000000000, 0.210525660000000, 0.625000000000000 ] mass: 74.921600 reduced_to: 13 - symbol: As # 41 coordinates: [ 0.000000000000000, 0.789474340000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 42 coordinates: [ 0.500000000000000, 0.789474340000000, 0.375000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 43 coordinates: [ 0.000000000000000, 0.789474340000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 44 coordinates: [ 0.500000000000000, 0.789474340000000, 0.875000000000000 ] mass: 74.921600 reduced_to: 17 - symbol: As # 45 coordinates: [ 0.314786295000000, 0.547200220000000, 0.237900135000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 46 coordinates: [ 0.814786295000000, 0.547200220000000, 0.237900135000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 47 coordinates: [ 0.314786295000000, 0.547200220000000, 0.737900135000000 ] mass: 74.921600 reduced_to: 21 - symbol: As # 48 coordinates: [ 0.814786295000000, 0.547200220000000, 0.737900135000000 ] mass: 74.921600 reduced_to: 21 - symbol: Br # 49 coordinates: [ 0.250000000000000, 0.132696770000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 50 coordinates: [ 0.750000000000000, 0.132696770000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 51 coordinates: [ 0.250000000000000, 0.132696770000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 52 coordinates: [ 0.750000000000000, 0.132696770000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 53 coordinates: [ 0.250000000000000, 0.867303230000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 54 coordinates: [ 0.750000000000000, 0.867303230000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 55 coordinates: [ 0.250000000000000, 0.867303230000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 56 coordinates: [ 0.750000000000000, 0.867303230000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 57 coordinates: [ 0.000000000000000, 0.632696770000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 58 coordinates: [ 0.500000000000000, 0.632696770000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 59 coordinates: [ 0.000000000000000, 0.632696770000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 60 coordinates: [ 0.500000000000000, 0.632696770000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 61 coordinates: [ 0.000000000000000, 0.367303230000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 62 coordinates: [ 0.500000000000000, 0.367303230000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 63 coordinates: [ 0.000000000000000, 0.367303230000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Br # 64 coordinates: [ 0.500000000000000, 0.367303230000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 53 - symbol: Cd # 65 coordinates: [ 0.119352110000000, 0.847129720000000, 0.149102960000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 66 coordinates: [ 0.619352110000000, 0.847129720000000, 0.149102960000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 67 coordinates: [ 0.119352110000000, 0.847129720000000, 0.649102960000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 68 coordinates: [ 0.619352110000000, 0.847129720000000, 0.649102960000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 69 coordinates: [ 0.380647890000000, 0.847129720000000, 0.100897040000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 70 coordinates: [ 0.880647890000000, 0.847129720000000, 0.100897040000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 71 coordinates: [ 0.380647890000000, 0.847129720000000, 0.600897040000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 72 coordinates: [ 0.880647890000000, 0.847129720000000, 0.600897040000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 73 coordinates: [ 0.119352110000000, 0.152870280000000, 0.399102960000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 74 coordinates: [ 0.619352110000000, 0.152870280000000, 0.399102960000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 75 coordinates: [ 0.119352110000000, 0.152870280000000, 0.899102960000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 76 coordinates: [ 0.619352110000000, 0.152870280000000, 0.899102960000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 77 coordinates: [ 0.380647890000000, 0.152870280000000, 0.350897040000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 78 coordinates: [ 0.880647890000000, 0.152870280000000, 0.350897040000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 79 coordinates: [ 0.380647890000000, 0.152870280000000, 0.850897040000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 80 coordinates: [ 0.880647890000000, 0.152870280000000, 0.850897040000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 81 coordinates: [ 0.369352110000000, 0.347129720000000, 0.149102960000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 82 coordinates: [ 0.869352110000000, 0.347129720000000, 0.149102960000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 83 coordinates: [ 0.369352110000000, 0.347129720000000, 0.649102960000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 84 coordinates: [ 0.869352110000000, 0.347129720000000, 0.649102960000000 ] mass: 112.411000 reduced_to: 65 - symbol: Cd # 85 coordinates: [ 0.130647890000000, 0.347129720000000, 0.100897040000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 86 coordinates: [ 0.630647890000000, 0.347129720000000, 0.100897040000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 87 coordinates: [ 0.130647890000000, 0.347129720000000, 0.600897040000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 88 coordinates: [ 0.630647890000000, 0.347129720000000, 0.600897040000000 ] mass: 112.411000 reduced_to: 69 - symbol: Cd # 89 coordinates: [ 0.369352110000000, 0.652870280000000, 0.399102960000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 90 coordinates: [ 0.869352110000000, 0.652870280000000, 0.399102960000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 91 coordinates: [ 0.369352110000000, 0.652870280000000, 0.899102960000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 92 coordinates: [ 0.869352110000000, 0.652870280000000, 0.899102960000000 ] mass: 112.411000 reduced_to: 73 - symbol: Cd # 93 coordinates: [ 0.130647890000000, 0.652870280000000, 0.350897040000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 94 coordinates: [ 0.630647890000000, 0.652870280000000, 0.350897040000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 95 coordinates: [ 0.130647890000000, 0.652870280000000, 0.850897040000000 ] mass: 112.411000 reduced_to: 77 - symbol: Cd # 96 coordinates: [ 0.630647890000000, 0.652870280000000, 0.850897040000000 ] mass: 112.411000 reduced_to: 77born_effective_charge:- # 1 (As) - [ -0.468410290000000, -0.239006930000000, -0.143169580000000 ] - [ -0.143532570000000, -0.724224220000000, 0.341418980000000 ] - [ -0.236249330000000, 0.306302040000000, -1.395057980000000 ]- # 2 (As) - [ -0.468410290000000, 0.239006930000000, -0.143169580000000 ] - [ 0.143532570000000, -0.724224220000000, -0.341418980000000 ] - [ -0.236249330000000, -0.306302040000000, -1.395057980000000 ]- # 3 (As) - [ -0.468410290000000, -0.239006930000000, -0.143169580000000 ] - [ -0.143532570000000, -0.724224220000000, 0.341418980000000 ] - [ -0.236249330000000, 0.306302040000000, -1.395057980000000 ]- # 4 (As) - [ -1.198679680000000, -0.000000000000000, 0.342963770000000 ] - [ 0.000000000000000, -0.504206940000000, -0.000000000000000 ] - [ 0.537131400000000, 0.000000000000000, -0.511759510000000 ]- # 5 (As) - [ -1.198679680000000, -0.000000000000000, 0.342963770000000 ] - [ 0.000000000000000, -0.504206940000000, -0.000000000000000 ] - [ 0.537131400000000, 0.000000000000000, -0.511759510000000 ]- # 6 (As) - [ -0.468410290000000, 0.239006930000000, -0.143169580000000 ] - [ 0.143532570000000, -0.724224220000000, -0.341418980000000 ] - [ -0.236249330000000, -0.306302040000000, -1.395057980000000 ]- # 7 (Br) - [ -2.547596640000000, -0.000000000000000, -0.181423070000000 ] - [ 0.000000000000000, -2.266739410000000, 0.000000000000000 ] - [ -0.176969060000000, -0.000000000000000, -1.315800490000000 ]- # 8 (Br) - [ -2.547596640000000, -0.000000000000000, -0.181423070000000 ] - [ 0.000000000000000, -2.266739410000000, 0.000000000000000 ] - [ -0.176969060000000, -0.000000000000000, -1.315800490000000 ]- # 9 (Cd) - [ 2.341548450000000, -0.438734180000000, 0.062399230000000 ] - [ -0.520177080000000, 2.109697390000000, -0.142959830000000 ] - [ 0.056168160000000, -0.139187570000000, 2.308837980000000 ]- # 10 (Cd) - [ 2.341548450000000, 0.438734180000000, 0.062399230000000 ] - [ 0.520177080000000, 2.109697390000000, 0.142959830000000 ] - [ 0.056168160000000, 0.139187570000000, 2.308837980000000 ]- # 11 (Cd) - [ 2.341548450000000, 0.438734180000000, 0.062399230000000 ] - [ 0.520177080000000, 2.109697390000000, 0.142959830000000 ] - [ 0.056168160000000, 0.139187570000000, 2.308837980000000 ]- # 12 (Cd) - [ 2.341548450000000, -0.438734180000000, 0.062399230000000 ] - [ -0.520177080000000, 2.109697390000000, -0.142959830000000 ] - [ 0.056168160000000, -0.139187570000000, 2.308837980000000 ]dielectric_constant: - [ 11.644331019999999, 0.000000000000000, 0.212286050000000 ] - [ 0.000000000000000, 10.616915400000000, 0.000000000000000 ] - 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