# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fb093970-29df-4484-b159-d8696b183728/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 SrSeO3 / P2_1/m (11) / materials id 3395](https://mdr.nims.go.jp/datasets/14db7820-bd06-40f6-9fc7-792c756806a6) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.413916960000000, 0.000000000000000, 0.041952500000000 ] # a - [ 0.000000000000000, 5.487659820000000, 0.000000000000000 ] # b - 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symbol: Sr # 10 coordinates: [ 0.657596750000000, 0.750000000000000, 0.303075060000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.225865080193966, 0.000000000000000, 0.072708226210388 ] # a* - [ 0.000000000000000, 0.182227038993099, 0.000000000000000 ] # b* - [ -0.001523318047404, 0.000000000000000, 0.160271720753531 ] # c*unit_cell: lattice: - [ 4.413916960000000, 0.000000000000000, 0.041952500000000 ] # a - [ 0.000000000000000, 5.487659820000000, 0.000000000000000 ] # b - [ -2.002399870000000, 0.000000000000000, 6.220371900000000 ] # c points: - symbol: O # 1 coordinates: [ 0.823312970000000, 0.991281730000000, 0.671683620000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.176687030000000, 0.491281730000000, 0.328316380000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.176687030000000, 0.008718270000000, 0.328316380000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.823312970000000, 0.508718270000000, 0.671683620000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: Se # 83 coordinates: [ 0.355364596666667, 0.625000000000000, 0.576703855000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 84 coordinates: [ 0.688697930000000, 0.625000000000000, 0.576703855000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 85 coordinates: [ 0.311302070000000, 0.375000000000000, 0.423296145000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.644635403333333, 0.375000000000000, 0.423296145000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.977968736666667, 0.375000000000000, 0.423296145000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.311302070000000, 0.875000000000000, 0.423296145000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.644635403333333, 0.875000000000000, 0.423296145000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 90 coordinates: [ 0.977968736666667, 0.875000000000000, 0.423296145000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 91 coordinates: [ 0.311302070000000, 0.375000000000000, 0.923296145000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 92 coordinates: [ 0.644635403333333, 0.375000000000000, 0.923296145000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 93 coordinates: [ 0.977968736666667, 0.375000000000000, 0.923296145000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 94 coordinates: [ 0.311302070000000, 0.875000000000000, 0.923296145000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 95 coordinates: [ 0.644635403333333, 0.875000000000000, 0.923296145000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 96 coordinates: [ 0.977968736666667, 0.875000000000000, 0.923296145000000 ] mass: 78.960000 reduced_to: 85 - symbol: Sr # 97 coordinates: [ 0.114134416666667, 0.125000000000000, 0.348462470000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.447467750000000, 0.125000000000000, 0.348462470000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.780801083333333, 0.125000000000000, 0.348462470000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.114134416666667, 0.625000000000000, 0.348462470000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.447467750000000, 0.625000000000000, 0.348462470000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 102 coordinates: [ 0.780801083333333, 0.625000000000000, 0.348462470000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 103 coordinates: [ 0.114134416666667, 0.125000000000000, 0.848462470000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 104 coordinates: [ 0.447467750000000, 0.125000000000000, 0.848462470000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 105 coordinates: [ 0.780801083333333, 0.125000000000000, 0.848462470000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 106 coordinates: [ 0.114134416666667, 0.625000000000000, 0.848462470000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 107 coordinates: [ 0.447467750000000, 0.625000000000000, 0.848462470000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 108 coordinates: [ 0.780801083333333, 0.625000000000000, 0.848462470000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 109 coordinates: [ 0.219198916666667, 0.375000000000000, 0.151537530000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 110 coordinates: [ 0.552532250000000, 0.375000000000000, 0.151537530000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 111 coordinates: [ 0.885865583333333, 0.375000000000000, 0.151537530000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 112 coordinates: [ 0.219198916666667, 0.875000000000000, 0.151537530000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 113 coordinates: [ 0.552532250000000, 0.875000000000000, 0.151537530000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 114 coordinates: [ 0.885865583333333, 0.875000000000000, 0.151537530000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 115 coordinates: [ 0.219198916666667, 0.375000000000000, 0.651537530000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 116 coordinates: [ 0.552532250000000, 0.375000000000000, 0.651537530000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 117 coordinates: [ 0.885865583333333, 0.375000000000000, 0.651537530000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 118 coordinates: [ 0.219198916666667, 0.875000000000000, 0.651537530000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 119 coordinates: [ 0.552532250000000, 0.875000000000000, 0.651537530000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 120 coordinates: [ 0.885865583333333, 0.875000000000000, 0.651537530000000 ] mass: 87.620000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.293314330000000, 0.286777670000000, -0.298675810000000 ] - [ 0.032955330000000, -2.122770660000000, 0.771069510000000 ] - [ -0.014779270000000, 0.276510480000000, -1.731238440000000 ]- # 2 (O) - [ -1.293314330000000, -0.286777670000000, -0.298675810000000 ] - [ -0.032955330000000, -2.122770660000000, -0.771069510000000 ] - [ -0.014779270000000, -0.276510480000000, -1.731238440000000 ]- # 3 (O) - [ -1.293314330000000, 0.286777670000000, -0.298675810000000 ] - [ 0.032955330000000, -2.122770660000000, 0.771069510000000 ] - [ -0.014779270000000, 0.276510480000000, -1.731238440000000 ]- # 4 (O) - [ -1.293314330000000, -0.286777670000000, -0.298675810000000 ] - [ -0.032955330000000, -2.122770660000000, -0.771069510000000 ] - 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