# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f5908750-2e0a-4b11-9b38-614bb19c21be/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 PbSeO3 / P2_1/m (11) / materials id 20716](https://mdr.nims.go.jp/datasets/d1918f89-bbb3-4011-b28e-da19ca470414) ## 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: - [ 4.486446380000000, 0.000000000000000, 0.012795300000000 ] # a - [ 0.000000000000000, 5.538712220000000, 0.000000000000000 ] # b - 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symbol: Pb # 10 coordinates: [ 0.638275140000000, 0.250000000000000, 0.301715500000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.222702042481690, 0.000000000000000, 0.067151820544613 ] # a* - [ 0.000000000000000, 0.180547383629908, 0.000000000000000 ] # b* - [ -0.000453557276188, 0.000000000000000, 0.159031863252533 ] # c*unit_cell: lattice: - [ 4.486446380000000, 0.000000000000000, 0.012795300000000 ] # a - [ 0.000000000000000, 5.538712220000000, 0.000000000000000 ] # b - [ -1.894419370000000, 0.000000000000000, 6.282645200000000 ] # c points: - symbol: O # 1 coordinates: [ 0.199859060000000, 0.987896350000000, 0.332073840000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.800140940000000, 0.487896350000000, 0.667926160000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.800140940000000, 0.012103650000000, 0.667926160000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.199859060000000, 0.512103650000000, 0.332073840000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.692857160000000, 0.750000000000000, 0.111626000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.307142840000000, 0.250000000000000, 0.888374000000000 ] mass: 15.999400 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.912301060000000, 0.250000000000000, 0.844442450000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.087698940000000, 0.750000000000000, 0.155557550000000 ] mass: 78.960000 reduced_to: 8 - symbol: Pb # 9 coordinates: [ 0.361724860000000, 0.750000000000000, 0.698284500000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.638275140000000, 0.250000000000000, 0.301715500000000 ] mass: 207.200000 reduced_to: 10supercell: lattice: - [ 13.459339140000001, 0.000000000000000, 0.038385900000000 ] # a - [ 0.000000000000000, 11.077424440000000, 0.000000000000000 ] # b - [ -3.788838740000000, 0.000000000000000, 12.565290400000000 ] # c points: - symbol: O # 1 coordinates: [ 0.066619686666667, 0.493948175000000, 0.166036920000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.399953020000000, 0.493948175000000, 0.166036920000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.733286353333333, 0.493948175000000, 0.166036920000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.066619686666667, 0.993948175000000, 0.166036920000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.399953020000000, 0.993948175000000, 0.166036920000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.733286353333333, 0.993948175000000, 0.166036920000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.066619686666667, 0.493948175000000, 0.666036920000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.399953020000000, 0.493948175000000, 0.666036920000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.733286353333333, 0.493948175000000, 0.666036920000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.066619686666667, 0.993948175000000, 0.666036920000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.399953020000000, 0.993948175000000, 0.666036920000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.733286353333333, 0.993948175000000, 0.666036920000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.266713646666667, 0.243948175000000, 0.333963080000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.600046980000000, 0.243948175000000, 0.333963080000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 15 coordinates: [ 0.933380313333333, 0.243948175000000, 0.333963080000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.266713646666667, 0.743948175000000, 0.333963080000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.600046980000000, 0.743948175000000, 0.333963080000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 18 coordinates: [ 0.933380313333333, 0.743948175000000, 0.333963080000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 19 coordinates: [ 0.266713646666667, 0.243948175000000, 0.833963080000000 ] mass: 15.999400 reduced_to: 13 - 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symbol: O # 29 coordinates: [ 0.600046980000000, 0.506051825000000, 0.333963080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 30 coordinates: [ 0.933380313333333, 0.506051825000000, 0.333963080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 31 coordinates: [ 0.266713646666667, 0.006051825000000, 0.833963080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 32 coordinates: [ 0.600046980000000, 0.006051825000000, 0.833963080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 33 coordinates: [ 0.933380313333333, 0.006051825000000, 0.833963080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 34 coordinates: [ 0.266713646666667, 0.506051825000000, 0.833963080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 35 coordinates: [ 0.600046980000000, 0.506051825000000, 0.833963080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 36 coordinates: [ 0.933380313333333, 0.506051825000000, 0.833963080000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 37 coordinates: [ 0.066619686666667, 0.256051825000000, 0.166036920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.399953020000000, 0.256051825000000, 0.166036920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.733286353333333, 0.256051825000000, 0.166036920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.066619686666667, 0.756051825000000, 0.166036920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.399953020000000, 0.756051825000000, 0.166036920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.733286353333333, 0.756051825000000, 0.166036920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.066619686666667, 0.256051825000000, 0.666036920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 44 coordinates: [ 0.399953020000000, 0.256051825000000, 0.666036920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 45 coordinates: [ 0.733286353333333, 0.256051825000000, 0.666036920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.066619686666667, 0.756051825000000, 0.666036920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 47 coordinates: [ 0.399953020000000, 0.756051825000000, 0.666036920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 48 coordinates: [ 0.733286353333333, 0.756051825000000, 0.666036920000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 49 coordinates: [ 0.230952386666667, 0.375000000000000, 0.055813000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.564285720000000, 0.375000000000000, 0.055813000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.897619053333333, 0.375000000000000, 0.055813000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.230952386666667, 0.875000000000000, 0.055813000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.564285720000000, 0.875000000000000, 0.055813000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 54 coordinates: [ 0.897619053333333, 0.875000000000000, 0.055813000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 55 coordinates: [ 0.230952386666667, 0.375000000000000, 0.555813000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 56 coordinates: [ 0.564285720000000, 0.375000000000000, 0.555813000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 57 coordinates: [ 0.897619053333333, 0.375000000000000, 0.555813000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 58 coordinates: [ 0.230952386666667, 0.875000000000000, 0.555813000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 59 coordinates: [ 0.564285720000000, 0.875000000000000, 0.555813000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 60 coordinates: [ 0.897619053333333, 0.875000000000000, 0.555813000000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 61 coordinates: [ 0.102380946666667, 0.125000000000000, 0.444187000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.435714280000000, 0.125000000000000, 0.444187000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.769047613333333, 0.125000000000000, 0.444187000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.102380946666667, 0.625000000000000, 0.444187000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.435714280000000, 0.625000000000000, 0.444187000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.769047613333333, 0.625000000000000, 0.444187000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.102380946666667, 0.125000000000000, 0.944187000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 68 coordinates: [ 0.435714280000000, 0.125000000000000, 0.944187000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 69 coordinates: [ 0.769047613333333, 0.125000000000000, 0.944187000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 70 coordinates: [ 0.102380946666667, 0.625000000000000, 0.944187000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 71 coordinates: [ 0.435714280000000, 0.625000000000000, 0.944187000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 72 coordinates: [ 0.769047613333333, 0.625000000000000, 0.944187000000000 ] mass: 15.999400 reduced_to: 61 - symbol: Se # 73 coordinates: [ 0.304100353333333, 0.125000000000000, 0.422221225000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.637433686666667, 0.125000000000000, 0.422221225000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.970767020000000, 0.125000000000000, 0.422221225000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.304100353333333, 0.625000000000000, 0.422221225000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.637433686666667, 0.625000000000000, 0.422221225000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.970767020000000, 0.625000000000000, 0.422221225000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.304100353333333, 0.125000000000000, 0.922221225000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.637433686666667, 0.125000000000000, 0.922221225000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.970767020000000, 0.125000000000000, 0.922221225000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 82 coordinates: [ 0.304100353333333, 0.625000000000000, 0.922221225000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 83 coordinates: [ 0.637433686666667, 0.625000000000000, 0.922221225000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 84 coordinates: [ 0.970767020000000, 0.625000000000000, 0.922221225000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 85 coordinates: [ 0.029232980000000, 0.375000000000000, 0.077778775000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.362566313333333, 0.375000000000000, 0.077778775000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.695899646666667, 0.375000000000000, 0.077778775000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.029232980000000, 0.875000000000000, 0.077778775000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.362566313333333, 0.875000000000000, 0.077778775000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 90 coordinates: [ 0.695899646666667, 0.875000000000000, 0.077778775000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 91 coordinates: [ 0.029232980000000, 0.375000000000000, 0.577778775000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 92 coordinates: [ 0.362566313333333, 0.375000000000000, 0.577778775000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 93 coordinates: [ 0.695899646666667, 0.375000000000000, 0.577778775000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 94 coordinates: [ 0.029232980000000, 0.875000000000000, 0.577778775000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 95 coordinates: [ 0.362566313333333, 0.875000000000000, 0.577778775000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 96 coordinates: [ 0.695899646666667, 0.875000000000000, 0.577778775000000 ] mass: 78.960000 reduced_to: 85 - symbol: Pb # 97 coordinates: [ 0.120574953333333, 0.375000000000000, 0.349142250000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 98 coordinates: [ 0.453908286666667, 0.375000000000000, 0.349142250000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 99 coordinates: [ 0.787241620000000, 0.375000000000000, 0.349142250000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 100 coordinates: [ 0.120574953333333, 0.875000000000000, 0.349142250000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 101 coordinates: [ 0.453908286666667, 0.875000000000000, 0.349142250000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 102 coordinates: [ 0.787241620000000, 0.875000000000000, 0.349142250000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 103 coordinates: [ 0.120574953333333, 0.375000000000000, 0.849142250000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 104 coordinates: [ 0.453908286666667, 0.375000000000000, 0.849142250000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 105 coordinates: [ 0.787241620000000, 0.375000000000000, 0.849142250000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 106 coordinates: [ 0.120574953333333, 0.875000000000000, 0.849142250000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 107 coordinates: [ 0.453908286666667, 0.875000000000000, 0.849142250000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 108 coordinates: [ 0.787241620000000, 0.875000000000000, 0.849142250000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 109 coordinates: [ 0.212758380000000, 0.125000000000000, 0.150857750000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 110 coordinates: [ 0.546091713333333, 0.125000000000000, 0.150857750000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 111 coordinates: [ 0.879425046666667, 0.125000000000000, 0.150857750000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 112 coordinates: [ 0.212758380000000, 0.625000000000000, 0.150857750000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 113 coordinates: [ 0.546091713333333, 0.625000000000000, 0.150857750000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 114 coordinates: [ 0.879425046666667, 0.625000000000000, 0.150857750000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 115 coordinates: [ 0.212758380000000, 0.125000000000000, 0.650857750000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 116 coordinates: [ 0.546091713333333, 0.125000000000000, 0.650857750000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 117 coordinates: [ 0.879425046666667, 0.125000000000000, 0.650857750000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 118 coordinates: [ 0.212758380000000, 0.625000000000000, 0.650857750000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 119 coordinates: [ 0.546091713333333, 0.625000000000000, 0.650857750000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 120 coordinates: [ 0.879425046666667, 0.625000000000000, 0.650857750000000 ] mass: 207.200000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.726597210000000, -0.515877800000000, -0.458638050000000 ] - [ -0.326409070000000, -2.532570810000000, -0.630430520000000 ] - [ -0.150263300000000, -0.176074510000000, -2.104272760000000 ]- # 2 (O) - [ -1.726597210000000, 0.515877800000000, -0.458638050000000 ] - [ 0.326409070000000, -2.532570810000000, 0.630430520000000 ] - [ -0.150263300000000, 0.176074510000000, -2.104272760000000 ]- # 3 (O) - [ -1.726597210000000, -0.515877800000000, -0.458638050000000 ] - [ -0.326409070000000, -2.532570810000000, -0.630430520000000 ] - [ -0.150263300000000, -0.176074510000000, -2.104272760000000 ]- # 4 (O) - [ -1.726597210000000, 0.515877800000000, -0.458638050000000 ] - [ 0.326409070000000, -2.532570810000000, 0.630430520000000 ] - [ -0.150263300000000, 0.176074510000000, -2.104272760000000 ]- # 5 (O) - [ -2.966257780000000, 0.000000000000000, -0.372467320000000 ] - [ 0.000000000000000, -1.530837510000000, 0.000000000000000 ] - [ -1.004856410000000, 0.000000000000000, -1.677776360000000 ]- # 6 (O) - [ -2.966257780000000, 0.000000000000000, -0.372467320000000 ] - [ 0.000000000000000, -1.530837510000000, 0.000000000000000 ] - [ -1.004856410000000, 0.000000000000000, -1.677776360000000 ]- # 7 (Se) - [ 2.806462550000000, 0.000000000000000, 1.006646780000000 ] - [ 0.000000000000000, 3.265057410000000, 0.000000000000000 ] - [ 1.082640280000000, 0.000000000000000, 2.303226600000000 ]- # 8 (Se) - [ 2.806462550000000, 0.000000000000000, 1.006646780000000 ] - [ 0.000000000000000, 3.265057410000000, 0.000000000000000 ] - [ 1.082640280000000, 0.000000000000000, 2.303226600000000 ]- # 9 (Pb) - [ 3.612989660000000, 0.000000000000000, 0.283096620000000 ] - 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