# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c81c43ce-345d-458a-ae44-cca169fe52f2/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 BaSeO3 / P2_1/m (11) / materials id 6989](https://mdr.nims.go.jp/datasets/f0fe67ad-1c95-485b-82e1-77c41357d503) ## 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: - [ 4.679905759999999, 0.000000000000000, 0.046212810000000 ] # a - [ 0.000000000000000, 5.659683280000000, 0.000000000000000 ] # b - 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symbol: Ba # 10 coordinates: [ 0.158209000000000, 0.250000000000000, 0.793478920000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.213010677617022, 0.000000000000000, 0.067732364220966 ] # a* - [ 0.000000000000000, 0.176688332284205, 0.000000000000000 ] # b* - [ -0.001512217413403, 0.000000000000000, 0.153140113820292 ] # c*unit_cell: lattice: - [ 4.679905760000000, 0.000000000000000, 0.046212810000000 ] # a - [ 0.000000000000000, 5.659683280000000, 0.000000000000000 ] # b - [ -2.069876230000000, 0.000000000000000, 6.509528250000000 ] # c points: - symbol: O # 1 coordinates: [ 0.676777970000000, 0.985035520000000, 0.822444630000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.323222030000000, 0.485035520000000, 0.177555370000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.323222030000000, 0.014964480000000, 0.177555370000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.676777970000000, 0.514964480000000, 0.822444630000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.186054080000000, 0.750000000000000, 0.616214730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.813945920000000, 0.250000000000000, 0.383785270000000 ] mass: 15.999400 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.433217540000000, 0.250000000000000, 0.341699180000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.566782460000000, 0.750000000000000, 0.658300820000000 ] mass: 78.960000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.841791000000000, 0.750000000000000, 0.206521080000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.158209000000000, 0.250000000000000, 0.793478920000000 ] mass: 137.327000 reduced_to: 10supercell: lattice: - [ 14.039717279999998, 0.000000000000000, 0.138638430000000 ] # a - [ 0.000000000000000, 11.319366560000001, 0.000000000000000 ] # b - [ -4.139752460000000, 0.000000000000000, 13.019056500000000 ] # c points: - symbol: O # 1 coordinates: [ 0.225592656666667, 0.492517760000000, 0.411222315000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 38 coordinates: [ 0.558925990000000, 0.257482240000000, 0.411222315000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.892259323333333, 0.257482240000000, 0.411222315000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.225592656666667, 0.757482240000000, 0.411222315000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.558925990000000, 0.757482240000000, 0.411222315000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 42 coordinates: [ 0.892259323333333, 0.757482240000000, 0.411222315000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 43 coordinates: [ 0.225592656666667, 0.257482240000000, 0.911222315000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 44 coordinates: [ 0.558925990000000, 0.257482240000000, 0.911222315000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 45 coordinates: [ 0.892259323333333, 0.257482240000000, 0.911222315000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 46 coordinates: [ 0.225592656666667, 0.757482240000000, 0.911222315000000 ] mass: 15.999400 reduced_to: 37 - 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symbol: O # 65 coordinates: [ 0.604648640000000, 0.625000000000000, 0.191892635000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 66 coordinates: [ 0.937981973333333, 0.625000000000000, 0.191892635000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 67 coordinates: [ 0.271315306666667, 0.125000000000000, 0.691892635000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 68 coordinates: [ 0.604648640000000, 0.125000000000000, 0.691892635000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 69 coordinates: [ 0.937981973333333, 0.125000000000000, 0.691892635000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 70 coordinates: [ 0.271315306666667, 0.625000000000000, 0.691892635000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 71 coordinates: [ 0.604648640000000, 0.625000000000000, 0.691892635000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 72 coordinates: [ 0.937981973333333, 0.625000000000000, 0.691892635000000 ] mass: 15.999400 reduced_to: 61 - symbol: Se # 73 coordinates: [ 0.144405846666667, 0.125000000000000, 0.170849590000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 74 coordinates: [ 0.477739180000000, 0.125000000000000, 0.170849590000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 75 coordinates: [ 0.811072513333333, 0.125000000000000, 0.170849590000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 76 coordinates: [ 0.144405846666667, 0.625000000000000, 0.170849590000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 77 coordinates: [ 0.477739180000000, 0.625000000000000, 0.170849590000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 78 coordinates: [ 0.811072513333333, 0.625000000000000, 0.170849590000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 79 coordinates: [ 0.144405846666667, 0.125000000000000, 0.670849590000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 80 coordinates: [ 0.477739180000000, 0.125000000000000, 0.670849590000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 81 coordinates: [ 0.811072513333333, 0.125000000000000, 0.670849590000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 82 coordinates: [ 0.144405846666667, 0.625000000000000, 0.670849590000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 83 coordinates: [ 0.477739180000000, 0.625000000000000, 0.670849590000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 84 coordinates: [ 0.811072513333333, 0.625000000000000, 0.670849590000000 ] mass: 78.960000 reduced_to: 73 - symbol: Se # 85 coordinates: [ 0.188927486666667, 0.375000000000000, 0.329150410000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 86 coordinates: [ 0.522260820000000, 0.375000000000000, 0.329150410000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 87 coordinates: [ 0.855594153333333, 0.375000000000000, 0.329150410000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 88 coordinates: [ 0.188927486666667, 0.875000000000000, 0.329150410000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 89 coordinates: [ 0.522260820000000, 0.875000000000000, 0.329150410000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 90 coordinates: [ 0.855594153333333, 0.875000000000000, 0.329150410000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 91 coordinates: [ 0.188927486666667, 0.375000000000000, 0.829150410000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 92 coordinates: [ 0.522260820000000, 0.375000000000000, 0.829150410000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 93 coordinates: [ 0.855594153333333, 0.375000000000000, 0.829150410000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 94 coordinates: [ 0.188927486666667, 0.875000000000000, 0.829150410000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 95 coordinates: [ 0.522260820000000, 0.875000000000000, 0.829150410000000 ] mass: 78.960000 reduced_to: 85 - symbol: Se # 96 coordinates: [ 0.855594153333333, 0.875000000000000, 0.829150410000000 ] mass: 78.960000 reduced_to: 85 - symbol: Ba # 97 coordinates: [ 0.280597000000000, 0.375000000000000, 0.103260540000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.613930333333333, 0.375000000000000, 0.103260540000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.947263666666667, 0.375000000000000, 0.103260540000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.280597000000000, 0.875000000000000, 0.103260540000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.613930333333333, 0.875000000000000, 0.103260540000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 102 coordinates: [ 0.947263666666667, 0.875000000000000, 0.103260540000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 103 coordinates: [ 0.280597000000000, 0.375000000000000, 0.603260540000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 104 coordinates: [ 0.613930333333333, 0.375000000000000, 0.603260540000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 105 coordinates: [ 0.947263666666667, 0.375000000000000, 0.603260540000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 106 coordinates: [ 0.280597000000000, 0.875000000000000, 0.603260540000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 107 coordinates: [ 0.613930333333333, 0.875000000000000, 0.603260540000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 108 coordinates: [ 0.947263666666667, 0.875000000000000, 0.603260540000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 109 coordinates: [ 0.052736333333333, 0.125000000000000, 0.396739460000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.386069666666667, 0.125000000000000, 0.396739460000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.719403000000000, 0.125000000000000, 0.396739460000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.052736333333333, 0.625000000000000, 0.396739460000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.386069666666667, 0.625000000000000, 0.396739460000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 114 coordinates: [ 0.719403000000000, 0.625000000000000, 0.396739460000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 115 coordinates: [ 0.052736333333333, 0.125000000000000, 0.896739460000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 116 coordinates: [ 0.386069666666667, 0.125000000000000, 0.896739460000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 117 coordinates: [ 0.719403000000000, 0.125000000000000, 0.896739460000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 118 coordinates: [ 0.052736333333333, 0.625000000000000, 0.896739460000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 119 coordinates: [ 0.386069666666667, 0.625000000000000, 0.896739460000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 120 coordinates: [ 0.719403000000000, 0.625000000000000, 0.896739460000000 ] mass: 137.327000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -1.324442990000000, -0.311134580000000, -0.307096080000000 ] - [ -0.070658190000000, -2.162859380000000, -0.748367860000000 ] - [ -0.042023600000000, -0.287109320000000, -1.703264280000000 ]- # 2 (O) - [ -1.324442990000000, 0.311134580000000, -0.307096080000000 ] - [ 0.070658190000000, -2.162859380000000, 0.748367860000000 ] - [ -0.042023600000000, 0.287109320000000, -1.703264280000000 ]- # 3 (O) - [ -1.324442990000000, -0.311134580000000, -0.307096080000000 ] - [ -0.070658190000000, -2.162859380000000, -0.748367860000000 ] - [ -0.042023600000000, -0.287109320000000, -1.703264280000000 ]- # 4 (O) - [ -1.324442990000000, 0.311134580000000, -0.307096080000000 ] - [ 0.070658190000000, -2.162859380000000, 0.748367860000000 ] - [ -0.042023600000000, 0.287109320000000, -1.703264280000000 ]- # 5 (O) - [ -2.576457700000000, 0.000000000000000, -0.247932030000000 ] - [ 0.000000000000000, -1.263205100000000, 0.000000000000000 ] - [ -0.695765470000000, 0.000000000000000, -1.279676830000000 ]- # 6 (O) - [ -2.576457700000000, 0.000000000000000, -0.247932030000000 ] - [ 0.000000000000000, -1.263205100000000, 0.000000000000000 ] - [ -0.695765470000000, 0.000000000000000, -1.279676830000000 ]- # 7 (Se) - [ 2.424468310000000, 0.000000000000000, 0.712596150000000 ] - [ 0.000000000000000, 2.905704580000000, 0.000000000000000 ] - [ 0.707192870000000, 0.000000000000000, 1.896334940000000 ]- # 8 (Se) - [ 2.424468310000000, 0.000000000000000, 0.712596150000000 ] - [ 0.000000000000000, 2.905704580000000, 0.000000000000000 ] - [ 0.707192870000000, 0.000000000000000, 1.896334940000000 ]- # 9 (Ba) - [ 2.800875360000000, 0.000000000000000, 0.149528040000000 ] - 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