# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2adf8000-7f91-4352-bc2c-4195bb51436f/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 Cd2As3I / C2/c (15) / materials id 27577](https://mdr.nims.go.jp/datasets/b5648dfa-a7e0-4b40-9b3b-bd9fefb575e7) ## 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: - [ 4.200200285000000, -4.776338420000000, -0.007147125000000 ] # a - [ 4.200200285000000, 4.776338420000000, -0.007147125000000 ] # b - [ -1.485916960000000, 0.000000000000000, 7.785798110000000 ] # c points: - symbol: As # 1 coordinates: [ 0.421326820000000, 0.326038480000000, 0.527172380000000 ] mass: 74.921600 - symbol: As # 2 coordinates: [ 0.326038480000000, 0.421326820000000, 0.027172380000000 ] mass: 74.921600 - symbol: As # 3 coordinates: [ 0.289557470000000, 0.710442530000000, 0.250000000000000 ] mass: 74.921600 - symbol: As # 4 coordinates: [ 0.710442530000000, 0.289557470000000, 0.750000000000000 ] mass: 74.921600 - symbol: As # 5 coordinates: [ 0.578673180000000, 0.673961520000000, 0.472827620000000 ] mass: 74.921600 - symbol: As # 6 coordinates: [ 0.673961520000000, 0.578673180000000, 0.972827620000000 ] mass: 74.921600 - symbol: Cd # 7 coordinates: [ 0.597494470000000, 0.890744870000000, 0.794899550000000 ] mass: 112.411000 - symbol: Cd # 8 coordinates: [ 0.109255130000000, 0.402505530000000, 0.705100450000000 ] mass: 112.411000 - symbol: Cd # 9 coordinates: [ 0.890744870000000, 0.597494470000000, 0.294899550000000 ] mass: 112.411000 - symbol: Cd # 10 coordinates: [ 0.402505530000000, 0.109255130000000, 0.205100450000000 ] mass: 112.411000 - symbol: I # 11 coordinates: [ 0.875535580000000, 0.124464420000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.124464420000000, 0.875535580000000, 0.750000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.119080614057578, -0.104682699598158, 0.022726495284806 ] # a* - [ 0.119080614057578, 0.104682699598158, 0.022726495284806 ] # b* - [ 0.000218624737431, 0.000000000000000, 0.128480708602040 ] # c*unit_cell: lattice: - [ 8.400400570000000, 0.000000000000000, -0.014294250000000 ] # a - [ 0.000000000000000, 9.552676840000000, 0.000000000000000 ] # b - [ -1.485916960000000, 0.000000000000000, 7.785798110000000 ] # c points: - symbol: As # 1 coordinates: [ 0.373682650000000, 0.952355830000000, 0.527172380000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.373682650000000, 0.047644170000000, 0.027172380000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.500000000000000, 0.210442530000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.500000000000000, 0.789557470000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 5 coordinates: [ 0.626317350000000, 0.047644170000000, 0.472827620000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 6 coordinates: [ 0.626317350000000, 0.952355830000000, 0.972827620000000 ] mass: 74.921600 reduced_to: 6 - symbol: As # 7 coordinates: [ 0.873682650000000, 0.452355830000000, 0.527172380000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 8 coordinates: [ 0.873682650000000, 0.547644170000000, 0.027172380000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 9 coordinates: [ 0.000000000000000, 0.710442530000000, 0.250000000000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 10 coordinates: [ 0.000000000000000, 0.289557470000000, 0.750000000000000 ] mass: 74.921600 reduced_to: 4 - symbol: As # 11 coordinates: [ 0.126317350000000, 0.547644170000000, 0.472827620000000 ] mass: 74.921600 reduced_to: 5 - symbol: As # 12 coordinates: [ 0.126317350000000, 0.452355830000000, 0.972827620000000 ] mass: 74.921600 reduced_to: 6 - symbol: Cd # 13 coordinates: [ 0.244119670000000, 0.646625200000000, 0.794899550000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 14 coordinates: [ 0.255880330000000, 0.146625200000000, 0.705100450000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 15 coordinates: [ 0.244119670000000, 0.353374800000000, 0.294899550000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 16 coordinates: [ 0.255880330000000, 0.853374800000000, 0.205100450000000 ] mass: 112.411000 reduced_to: 16 - symbol: Cd # 17 coordinates: [ 0.744119670000000, 0.146625200000000, 0.794899550000000 ] mass: 112.411000 reduced_to: 13 - symbol: Cd # 18 coordinates: [ 0.755880330000000, 0.646625200000000, 0.705100450000000 ] mass: 112.411000 reduced_to: 14 - symbol: Cd # 19 coordinates: [ 0.744119670000000, 0.853374800000000, 0.294899550000000 ] mass: 112.411000 reduced_to: 15 - symbol: Cd # 20 coordinates: [ 0.755880330000000, 0.353374800000000, 0.205100450000000 ] mass: 112.411000 reduced_to: 16 - symbol: I # 21 coordinates: [ 0.000000000000000, 0.124464420000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 22 coordinates: [ 0.000000000000000, 0.875535580000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 22 - symbol: I # 23 coordinates: [ 0.500000000000000, 0.624464420000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 21 - symbol: I # 24 coordinates: [ 0.500000000000000, 0.375535580000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 22supercell: lattice: - [ 16.800801140000001, 0.000000000000000, -0.028588500000000 ] # a - [ 0.000000000000000, 9.552676840000000, 0.000000000000000 ] # b - [ -2.971833920000000, 0.000000000000000, 15.571596220000000 ] # c points: - symbol: As # 1 coordinates: [ 0.186841325000000, 0.952355830000000, 0.263586190000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.686841325000000, 0.952355830000000, 0.263586190000000 ] mass: 74.921600 reduced_to: 1 - 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symbol: As # 48 coordinates: [ 0.563158675000000, 0.452355830000000, 0.986413810000000 ] mass: 74.921600 reduced_to: 21 - symbol: Cd # 49 coordinates: [ 0.122059835000000, 0.646625200000000, 0.397449775000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 50 coordinates: [ 0.622059835000000, 0.646625200000000, 0.397449775000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 51 coordinates: [ 0.122059835000000, 0.646625200000000, 0.897449775000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 52 coordinates: [ 0.622059835000000, 0.646625200000000, 0.897449775000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 53 coordinates: [ 0.127940165000000, 0.146625200000000, 0.352550225000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 54 coordinates: [ 0.627940165000000, 0.146625200000000, 0.352550225000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 55 coordinates: [ 0.127940165000000, 0.146625200000000, 0.852550225000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 56 coordinates: [ 0.627940165000000, 0.146625200000000, 0.852550225000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 57 coordinates: [ 0.122059835000000, 0.353374800000000, 0.147449775000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 58 coordinates: [ 0.622059835000000, 0.353374800000000, 0.147449775000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 59 coordinates: [ 0.122059835000000, 0.353374800000000, 0.647449775000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 60 coordinates: [ 0.622059835000000, 0.353374800000000, 0.647449775000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 61 coordinates: [ 0.127940165000000, 0.853374800000000, 0.102550225000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 62 coordinates: [ 0.627940165000000, 0.853374800000000, 0.102550225000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 63 coordinates: [ 0.127940165000000, 0.853374800000000, 0.602550225000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 64 coordinates: [ 0.627940165000000, 0.853374800000000, 0.602550225000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 65 coordinates: [ 0.372059835000000, 0.146625200000000, 0.397449775000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 66 coordinates: [ 0.872059835000000, 0.146625200000000, 0.397449775000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 67 coordinates: [ 0.372059835000000, 0.146625200000000, 0.897449775000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 68 coordinates: [ 0.872059835000000, 0.146625200000000, 0.897449775000000 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 69 coordinates: [ 0.377940165000000, 0.646625200000000, 0.352550225000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 70 coordinates: [ 0.877940165000000, 0.646625200000000, 0.352550225000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 71 coordinates: [ 0.377940165000000, 0.646625200000000, 0.852550225000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 72 coordinates: [ 0.877940165000000, 0.646625200000000, 0.852550225000000 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 73 coordinates: [ 0.372059835000000, 0.853374800000000, 0.147449775000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 74 coordinates: [ 0.872059835000000, 0.853374800000000, 0.147449775000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 75 coordinates: [ 0.372059835000000, 0.853374800000000, 0.647449775000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 76 coordinates: [ 0.872059835000000, 0.853374800000000, 0.647449775000000 ] mass: 112.411000 reduced_to: 57 - symbol: Cd # 77 coordinates: [ 0.377940165000000, 0.353374800000000, 0.102550225000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 78 coordinates: [ 0.877940165000000, 0.353374800000000, 0.102550225000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 79 coordinates: [ 0.377940165000000, 0.353374800000000, 0.602550225000000 ] mass: 112.411000 reduced_to: 61 - symbol: Cd # 80 coordinates: [ 0.877940165000000, 0.353374800000000, 0.602550225000000 ] mass: 112.411000 reduced_to: 61 - symbol: I # 81 coordinates: [ 0.000000000000000, 0.124464420000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.500000000000000, 0.124464420000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.000000000000000, 0.124464420000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.500000000000000, 0.124464420000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.000000000000000, 0.875535580000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 86 coordinates: [ 0.500000000000000, 0.875535580000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 87 coordinates: [ 0.000000000000000, 0.875535580000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 88 coordinates: [ 0.500000000000000, 0.875535580000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 89 coordinates: [ 0.250000000000000, 0.624464420000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 90 coordinates: [ 0.750000000000000, 0.624464420000000, 0.125000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 91 coordinates: [ 0.250000000000000, 0.624464420000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 92 coordinates: [ 0.750000000000000, 0.624464420000000, 0.625000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 93 coordinates: [ 0.250000000000000, 0.375535580000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 94 coordinates: [ 0.750000000000000, 0.375535580000000, 0.375000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 95 coordinates: [ 0.250000000000000, 0.375535580000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 85 - symbol: I # 96 coordinates: [ 0.750000000000000, 0.375535580000000, 0.875000000000000 ] mass: 126.904470 reduced_to: 85born_effective_charge:- # 1 (As) - [ -0.484276840000000, 0.226141250000000, -0.168301770000000 ] - [ 0.074367710000000, -0.864580960000000, -0.342965740000000 ] - [ -0.219156330000000, -0.367171960000000, -1.407740070000000 ]- # 2 (As) - [ -0.484276840000000, -0.226141250000000, -0.168301770000000 ] - [ -0.074367710000000, -0.864580960000000, 0.342965740000000 ] - [ -0.219156330000000, 0.367171960000000, -1.407740070000000 ]- # 3 (As) - [ -1.367605970000000, 0.000000000000000, 0.144530400000000 ] - [ 0.000000000000000, -0.554300680000000, -0.000000000000000 ] - [ 0.354907930000000, -0.000000000000000, -0.589051440000000 ]- # 4 (As) - [ -1.367605970000000, 0.000000000000000, 0.144530400000000 ] - [ 0.000000000000000, -0.554300680000000, -0.000000000000000 ] - [ 0.354907930000000, -0.000000000000000, -0.589051440000000 ]- # 5 (As) - [ -0.484276840000000, 0.226141250000000, -0.168301770000000 ] - [ 0.074367710000000, -0.864580960000000, -0.342965740000000 ] - [ -0.219156330000000, -0.367171960000000, -1.407740070000000 ]- # 6 (As) - [ -0.484276840000000, -0.226141250000000, -0.168301770000000 ] - [ -0.074367710000000, -0.864580960000000, 0.342965740000000 ] - [ -0.219156330000000, 0.367171960000000, -1.407740070000000 ]- # 7 (Cd) - [ 2.547306830000000, 0.245844100000000, 0.163625890000000 ] - [ 0.288896800000000, 2.411001810000000, 0.117944850000000 ] - [ 0.157613240000000, 0.074117060000000, 2.355736940000000 ]- # 8 (Cd) - [ 2.547306830000000, -0.245844100000000, 0.163625890000000 ] - [ -0.288896800000000, 2.411001810000000, -0.117944850000000 ] - [ 0.157613240000000, -0.074117060000000, 2.355736940000000 ]- # 9 (Cd) - [ 2.547306830000000, -0.245844100000000, 0.163625890000000 ] - [ -0.288896800000000, 2.411001810000000, -0.117944850000000 ] - [ 0.157613240000000, -0.074117060000000, 2.355736940000000 ]- # 10 (Cd) - [ 2.547306830000000, 0.245844100000000, 0.163625890000000 ] - [ 0.288896800000000, 2.411001810000000, 0.117944850000000 ] - [ 0.157613240000000, 0.074117060000000, 2.355736940000000 ]- # 11 (I) - [ -2.758454020000000, 0.000000000000000, -0.135178640000000 ] - [ 0.000000000000000, -2.538541030000000, 0.000000000000000 ] - [ -0.231821750000000, 0.000000000000000, -1.306942300000000 ]- # 12 (I) - [ -2.758454020000000, 0.000000000000000, -0.135178640000000 ] - [ 0.000000000000000, -2.538541030000000, 0.000000000000000 ] - [ -0.231821750000000, 0.000000000000000, -1.306942300000000 ]dielectric_constant: - [ 13.580225410000001, 0.000000000000000, 0.722434050000000 ] - [ 0.000000000000000, 12.259976410000000, 0.000000000000000 ] - 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