# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/07b32bc0-6714-42e4-9837-611f1309bd3b/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 BaTeO3 / P2_1/m (11) / materials id 5431](https://mdr.nims.go.jp/datasets/a29d817a-14e8-4b5c-9972-beadbf62d596) ## 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: - [ 4.539953710000000, 0.000000000000000, 0.031007820000000 ] # a - [ 0.000000000000000, 5.976674630000000, 0.000000000000000 ] # b - 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symbol: Ba # 10 coordinates: [ 0.336250550000000, 0.250000000000000, 0.685975000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.219821004747397, 0.000000000000000, 0.065235607054272 ] # a* - [ 0.000000000000000, 0.167317122297487, 0.000000000000000 ] # b* - [ -0.001006345340248, 0.000000000000000, 0.147342227251111 ] # c*unit_cell: lattice: - [ 4.539953710000000, 0.000000000000000, 0.031007820000000 ] # a - [ 0.000000000000000, 5.976674630000000, 0.000000000000000 ] # b - [ -2.010059450000000, 0.000000000000000, 6.773191940000000 ] # c points: - symbol: O # 1 coordinates: [ 0.176605730000000, 0.487196310000000, 0.325360100000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.823394270000000, 0.987196310000000, 0.674639900000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.823394270000000, 0.512803690000000, 0.674639900000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.176605730000000, 0.012803690000000, 0.325360100000000 ] mass: 15.999400 reduced_to: 4 - 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symbol: Te # 83 coordinates: [ 0.642728216666667, 0.875000000000000, 0.928357460000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 84 coordinates: [ 0.976061550000000, 0.875000000000000, 0.928357460000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 85 coordinates: [ 0.023938450000000, 0.125000000000000, 0.071642540000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.357271783333333, 0.125000000000000, 0.071642540000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.690605116666667, 0.125000000000000, 0.071642540000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.023938450000000, 0.625000000000000, 0.071642540000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.357271783333333, 0.625000000000000, 0.071642540000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 90 coordinates: [ 0.690605116666667, 0.625000000000000, 0.071642540000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 91 coordinates: [ 0.023938450000000, 0.125000000000000, 0.571642540000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 92 coordinates: [ 0.357271783333333, 0.125000000000000, 0.571642540000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 93 coordinates: [ 0.690605116666667, 0.125000000000000, 0.571642540000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 94 coordinates: [ 0.023938450000000, 0.625000000000000, 0.571642540000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 95 coordinates: [ 0.357271783333333, 0.625000000000000, 0.571642540000000 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 96 coordinates: [ 0.690605116666667, 0.625000000000000, 0.571642540000000 ] mass: 127.600000 reduced_to: 85 - symbol: Ba # 97 coordinates: [ 0.221249816666667, 0.375000000000000, 0.157012500000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.554583150000000, 0.375000000000000, 0.157012500000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.887916483333333, 0.375000000000000, 0.157012500000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.221249816666667, 0.875000000000000, 0.157012500000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.554583150000000, 0.875000000000000, 0.157012500000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.887916483333333, 0.875000000000000, 0.157012500000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.221249816666667, 0.375000000000000, 0.657012500000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.554583150000000, 0.375000000000000, 0.657012500000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.887916483333333, 0.375000000000000, 0.657012500000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 106 coordinates: [ 0.221249816666667, 0.875000000000000, 0.657012500000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 107 coordinates: [ 0.554583150000000, 0.875000000000000, 0.657012500000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 108 coordinates: [ 0.887916483333333, 0.875000000000000, 0.657012500000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 109 coordinates: [ 0.112083516666667, 0.125000000000000, 0.342987500000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.445416850000000, 0.125000000000000, 0.342987500000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.778750183333333, 0.125000000000000, 0.342987500000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.112083516666667, 0.625000000000000, 0.342987500000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.445416850000000, 0.625000000000000, 0.342987500000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 114 coordinates: [ 0.778750183333333, 0.625000000000000, 0.342987500000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 115 coordinates: [ 0.112083516666667, 0.125000000000000, 0.842987500000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 116 coordinates: [ 0.445416850000000, 0.125000000000000, 0.842987500000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 117 coordinates: [ 0.778750183333333, 0.125000000000000, 0.842987500000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 118 coordinates: [ 0.112083516666667, 0.625000000000000, 0.842987500000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 119 coordinates: [ 0.445416850000000, 0.625000000000000, 0.842987500000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 120 coordinates: [ 0.778750183333333, 0.625000000000000, 0.842987500000000 ] mass: 137.327000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.516795760000000, -0.270856470000000, -0.309786810000000 ] - [ -0.017826250000000, -2.273520810000000, -0.718252400000000 ] - [ -0.011442720000000, -0.238403950000000, -1.914338980000000 ]- # 2 (O) - [ -1.516795760000000, 0.270856470000000, -0.309786810000000 ] - [ 0.017826250000000, -2.273520810000000, 0.718252400000000 ] - [ -0.011442720000000, 0.238403950000000, -1.914338980000000 ]- # 3 (O) - [ -1.516795760000000, -0.270856470000000, -0.309786810000000 ] - [ -0.017826250000000, -2.273520810000000, -0.718252400000000 ] - [ -0.011442720000000, -0.238403950000000, -1.914338980000000 ]- # 4 (O) - [ -1.516795760000000, 0.270856470000000, -0.309786810000000 ] - [ 0.017826250000000, -2.273520810000000, 0.718252400000000 ] - [ -0.011442720000000, 0.238403950000000, -1.914338980000000 ]- # 5 (O) - [ -3.744957560000000, 0.000000000000000, -0.081672580000000 ] - [ 0.000000000000000, -1.203924720000000, 0.000000000000000 ] - [ -0.551876750000000, 0.000000000000000, -1.277691100000000 ]- # 6 (O) - [ -3.744957560000000, 0.000000000000000, -0.081672580000000 ] - [ 0.000000000000000, -1.203924720000000, 0.000000000000000 ] - [ -0.551876750000000, 0.000000000000000, -1.277691100000000 ]- # 7 (Te) - [ 4.012981600000000, 0.000000000000000, 0.594047280000000 ] - [ 0.000000000000000, 3.026315730000000, 0.000000000000000 ] - [ 0.527070470000000, 0.000000000000000, 2.237053730000000 ]- # 8 (Te) - [ 4.012981600000000, 0.000000000000000, 0.594047280000000 ] - [ 0.000000000000000, 3.026315730000001, 0.000000000000000 ] - [ 0.527070470000000, 0.000000000000000, 2.237053730000000 ]- # 9 (Ba) - [ 2.765567490000000, 0.000000000000000, 0.107198920000000 ] - 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