# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4801115b-f273-4d87-bf12-6afd91f107ba/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 As2Se3 / P2_1/c (14) / materials id 909](https://mdr.nims.go.jp/datasets/ef4e3641-c791-48a0-8e69-b8762b40650c) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.062950020000000, 0.000000000000000, 0.004900530000000 ] # a - [ 0.000000000000000, 9.737340400000001, 0.000000000000000 ] # b - 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symbol: Se # 20 coordinates: [ 0.571532550000000, 0.201597920000000, 0.617569470000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.246029370530141, 0.000000000000000, 0.080596197549254 ] # a* - [ 0.000000000000000, 0.102697447035948, 0.000000000000000 ] # b* - [ -0.000099489552530, 0.000000000000000, 0.082485175979386 ] # c*unit_cell: lattice: - [ 4.062950020000000, 0.000000000000000, 0.004900530000000 ] # a - [ 0.000000000000000, 9.737340400000001, 0.000000000000000 ] # b - [ -3.969905120000000, 0.000000000000000, 12.118602210000001 ] # c points: - symbol: As # 1 coordinates: [ 0.350542030000000, 0.193435330000000, 0.259933510000000 ] mass: 74.921600 reduced_to: 1 - symbol: As # 2 coordinates: [ 0.649457970000000, 0.693435330000000, 0.240066490000000 ] mass: 74.921600 reduced_to: 2 - symbol: As # 3 coordinates: [ 0.649457970000000, 0.806564670000000, 0.740066490000000 ] mass: 74.921600 reduced_to: 3 - symbol: As # 4 coordinates: [ 0.350542030000000, 0.306564670000000, 0.759933510000000 ] mass: 74.921600 reduced_to: 4 - 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symbol: Se # 99 coordinates: [ 0.857177516666667, 0.149201040000000, 0.117569470000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.190510850000000, 0.649201040000000, 0.117569470000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.523844183333333, 0.649201040000000, 0.117569470000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 102 coordinates: [ 0.857177516666667, 0.649201040000000, 0.117569470000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 103 coordinates: [ 0.142822483333333, 0.399201040000000, 0.382430530000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 104 coordinates: [ 0.476155816666667, 0.399201040000000, 0.382430530000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 105 coordinates: [ 0.809489150000000, 0.399201040000000, 0.382430530000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 106 coordinates: [ 0.142822483333333, 0.899201040000000, 0.382430530000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 107 coordinates: [ 0.476155816666667, 0.899201040000000, 0.382430530000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 108 coordinates: [ 0.809489150000000, 0.899201040000000, 0.382430530000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 109 coordinates: [ 0.142822483333333, 0.350798960000000, 0.882430530000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.476155816666667, 0.350798960000000, 0.882430530000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.809489150000000, 0.350798960000000, 0.882430530000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.142822483333333, 0.850798960000000, 0.882430530000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.476155816666667, 0.850798960000000, 0.882430530000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 114 coordinates: [ 0.809489150000000, 0.850798960000000, 0.882430530000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 115 coordinates: [ 0.190510850000000, 0.100798960000000, 0.617569470000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 116 coordinates: [ 0.523844183333333, 0.100798960000000, 0.617569470000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 117 coordinates: [ 0.857177516666667, 0.100798960000000, 0.617569470000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 118 coordinates: [ 0.190510850000000, 0.600798960000000, 0.617569470000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 119 coordinates: [ 0.523844183333333, 0.600798960000000, 0.617569470000000 ] mass: 78.960000 reduced_to: 115 - symbol: Se # 120 coordinates: [ 0.857177516666667, 0.600798960000000, 0.617569470000000 ] mass: 78.960000 reduced_to: 115born_effective_charge:- # 1 (As) - [ 3.347531720000000, -0.091631870000000, -0.117504540000000 ] - [ -0.292838010000000, 1.383546110000000, 0.353094130000000 ] - [ -0.634284600000000, -0.702312250000000, 3.417664500000000 ]- # 2 (As) - [ 3.347531720000000, 0.091631870000000, -0.117504540000000 ] - [ 0.292838010000000, 1.383546110000000, -0.353094130000000 ] - [ -0.634284600000000, 0.702312250000000, 3.417664500000000 ]- # 3 (As) - [ 3.347531720000000, -0.091631870000000, -0.117504540000000 ] - [ -0.292838010000000, 1.383546110000000, 0.353094130000000 ] - [ -0.634284600000000, -0.702312250000000, 3.417664500000000 ]- # 4 (As) - [ 3.347531720000000, 0.091631870000000, -0.117504540000000 ] - [ 0.292838010000000, 1.383546110000000, -0.353094130000000 ] - [ -0.634284600000000, 0.702312250000000, 3.417664500000000 ]- # 5 (As) - [ 2.951792870000000, 0.035793910000000, -0.150034500000000 ] - [ 0.128948630000000, 1.159850300000000, -0.399295570000000 ] - [ 0.427747620000000, -0.982472500000000, 3.201382760000000 ]- # 6 (As) - [ 2.951792870000000, -0.035793910000000, -0.150034500000000 ] - [ -0.128948630000000, 1.159850300000000, 0.399295570000000 ] - [ 0.427747620000000, 0.982472500000000, 3.201382760000000 ]- # 7 (As) - [ 2.951792870000000, 0.035793910000000, -0.150034500000000 ] - [ 0.128948630000000, 1.159850300000000, -0.399295570000000 ] - [ 0.427747620000000, -0.982472500000000, 3.201382760000000 ]- # 8 (As) - [ 2.951792870000000, -0.035793910000000, -0.150034500000000 ] - [ -0.128948630000000, 1.159850300000000, 0.399295570000000 ] - [ 0.427747620000000, 0.982472500000000, 3.201382760000000 ]- # 9 (Se) - 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