# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/52ce9ec5-5f2f-4801-bd4d-73db77178fe1/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 PdSeO3 / P2_1/m (11) / materials id 545482](https://mdr.nims.go.jp/datasets/8df43cea-8d85-4c9c-b053-1d88edbd617b) ## 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: - [ 3.892764430000000, 0.000000000000000, -0.036467450000000 ] # a - [ 0.000000000000000, 6.370040870000000, 0.000000000000000 ] # b - [ -0.679612690000000, 0.000000000000000, 6.107044040000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.935049360000000, 0.250000000000000, 0.169575140000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.064950640000000, 0.750000000000000, 0.830424860000000 ] mass: 78.960000 - symbol: O # 3 coordinates: [ 0.796962230000000, 0.963222270000000, 0.787906000000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.786957630000000, 0.250000000000000, 0.442558810000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.203037770000000, 0.036777730000000, 0.212094000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.203037770000000, 0.463222270000000, 0.212094000000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.213042370000000, 0.750000000000000, 0.557441190000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.796962230000000, 0.536777730000000, 0.787906000000000 ] mass: 15.999400 - symbol: Pd # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 - symbol: Pd # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reciprocal_lattice: # without 2pi - [ 0.257154937032292, 0.000000000000000, 0.028617078468505 ] # a* - [ 0.000000000000000, 0.156984864054726, 0.000000000000000 ] # b* - [ 0.001535568557727, 0.000000000000000, 0.163916222860282 ] # c*unit_cell: lattice: - [ 3.892764430000000, 0.000000000000000, -0.036467450000000 ] # a - [ 0.000000000000000, 6.370040870000000, 0.000000000000000 ] # b - [ -0.679612690000000, 0.000000000000000, 6.107044040000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.935049360000000, 0.250000000000000, 0.169575140000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.064950640000000, 0.750000000000000, 0.830424860000000 ] mass: 78.960000 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.796962230000000, 0.963222270000000, 0.787906000000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.786957630000000, 0.250000000000000, 0.442558810000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.203037770000000, 0.036777730000000, 0.212094000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.203037770000000, 0.463222270000000, 0.212094000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.213042370000000, 0.750000000000000, 0.557441190000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 8 coordinates: [ 0.796962230000000, 0.536777730000000, 0.787906000000000 ] mass: 15.999400 reduced_to: 8 - symbol: Pd # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 9 - symbol: Pd # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 10supercell: lattice: - [ 11.678293290000001, 0.000000000000000, -0.109402350000000 ] # a - [ 0.000000000000000, 12.740081740000001, 0.000000000000000 ] # b - [ -1.359225380000000, 0.000000000000000, 12.214088080000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.311683120000000, 0.125000000000000, 0.084787570000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.645016453333333, 0.125000000000000, 0.084787570000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.978349786666667, 0.125000000000000, 0.084787570000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.311683120000000, 0.625000000000000, 0.084787570000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.645016453333333, 0.625000000000000, 0.084787570000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.978349786666667, 0.625000000000000, 0.084787570000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.311683120000000, 0.125000000000000, 0.584787570000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.645016453333333, 0.125000000000000, 0.584787570000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.978349786666667, 0.125000000000000, 0.584787570000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.311683120000000, 0.625000000000000, 0.584787570000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 11 coordinates: [ 0.645016453333333, 0.625000000000000, 0.584787570000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 12 coordinates: [ 0.978349786666667, 0.625000000000000, 0.584787570000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 13 coordinates: [ 0.021650213333333, 0.375000000000000, 0.415212430000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.354983546666667, 0.375000000000000, 0.415212430000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.688316880000000, 0.375000000000000, 0.415212430000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 16 coordinates: [ 0.021650213333333, 0.875000000000000, 0.415212430000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 17 coordinates: [ 0.354983546666667, 0.875000000000000, 0.415212430000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 18 coordinates: [ 0.688316880000000, 0.875000000000000, 0.415212430000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 19 coordinates: [ 0.021650213333333, 0.375000000000000, 0.915212430000000 ] mass: 78.960000 reduced_to: 13 - 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symbol: O # 83 coordinates: [ 0.404347456666667, 0.875000000000000, 0.778720595000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 84 coordinates: [ 0.737680790000000, 0.875000000000000, 0.778720595000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 85 coordinates: [ 0.265654076666667, 0.268388865000000, 0.393953000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.598987410000000, 0.268388865000000, 0.393953000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.932320743333333, 0.268388865000000, 0.393953000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.265654076666667, 0.768388865000000, 0.393953000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.598987410000000, 0.768388865000000, 0.393953000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 90 coordinates: [ 0.932320743333333, 0.768388865000000, 0.393953000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 91 coordinates: [ 0.265654076666667, 0.268388865000000, 0.893953000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 92 coordinates: [ 0.598987410000000, 0.268388865000000, 0.893953000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 93 coordinates: [ 0.932320743333333, 0.268388865000000, 0.893953000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 94 coordinates: [ 0.265654076666667, 0.768388865000000, 0.893953000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 95 coordinates: [ 0.598987410000000, 0.768388865000000, 0.893953000000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 96 coordinates: [ 0.932320743333333, 0.768388865000000, 0.893953000000000 ] mass: 15.999400 reduced_to: 85 - symbol: Pd # 97 coordinates: [ 0.166666666666667, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 99 coordinates: [ 0.833333333333333, 0.000000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 100 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 101 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 102 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 103 coordinates: [ 0.166666666666667, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 104 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 105 coordinates: [ 0.833333333333333, 0.000000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 106 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 107 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 108 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 97 - symbol: Pd # 109 coordinates: [ 0.166666666666667, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 111 coordinates: [ 0.833333333333333, 0.250000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 112 coordinates: [ 0.166666666666667, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 113 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 114 coordinates: [ 0.833333333333333, 0.750000000000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 115 coordinates: [ 0.166666666666667, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 116 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 117 coordinates: [ 0.833333333333333, 0.250000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 118 coordinates: [ 0.166666666666667, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 119 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 109 - symbol: Pd # 120 coordinates: [ 0.833333333333333, 0.750000000000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 109born_effective_charge:- # 1 (Se) - [ 3.052563920000000, 0.000000000000000, -1.347062590000000 ] - [ 0.000000000000000, 3.115581320000000, 0.000000000000000 ] - [ -0.357518400000000, 0.000000000000000, 2.331577430000000 ]- # 2 (Se) - [ 3.052563920000000, 0.000000000000000, -1.347062590000000 ] - [ 0.000000000000000, 3.115581320000000, 0.000000000000000 ] - [ -0.357518400000000, 0.000000000000000, 2.331577430000000 ]- # 3 (O) - [ -1.575298290000000, 0.614823020000000, -0.395950960000000 ] - [ 0.952879330000000, -1.604946150000000, 0.392151990000000 ] - [ -0.215417140000000, -0.087376660000000, -1.210924380000000 ]- # 4 (O) - [ -1.286687410000000, 0.000000000000000, 1.510453150000000 ] - [ 0.000000000000000, -1.402790410000000, 0.000000000000000 ] - [ 0.568158130000000, 0.000000000000000, -0.956656210000000 ]- # 5 (O) - [ -1.575298290000000, 0.614823020000000, -0.395950960000000 ] - [ 0.952879330000000, -1.604946150000000, 0.392151990000000 ] - [ -0.215417140000000, -0.087376660000000, -1.210924380000000 ]- # 6 (O) - [ -1.575298290000000, -0.614823020000000, -0.395950960000000 ] - [ -0.952879330000000, -1.604946150000000, -0.392151990000000 ] - [ -0.215417140000000, 0.087376660000000, -1.210924380000000 ]- # 7 (O) - [ -1.286687410000000, 0.000000000000000, 1.510453150000000 ] - [ 0.000000000000000, -1.402790410000000, 0.000000000000000 ] - [ 0.568158130000000, 0.000000000000000, -0.956656210000000 ]- # 8 (O) - [ -1.575298290000000, -0.614823020000000, -0.395950960000000 ] - [ -0.952879330000000, -1.604946150000000, -0.392151990000000 ] - [ -0.215417140000000, 0.087376660000000, -1.210924380000000 ]- # 9 (Pd) - 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