# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/344b3cda-4cdb-4828-abf5-2375e5da0243/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 Sr(BiO2)2 / C2/m (12) / materials id 29048](https://mdr.nims.go.jp/datasets/29838803-33ff-4227-b055-66e97a56d998) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.605583060000001, -2.161770455000000, 0.248362160000000 ] # a - [ 9.605583060000001, 2.161770455000000, 0.248362160000000 ] # b - [ -0.581663510000000, 0.000000000000000, 6.025442390000000 ] # c points: - symbol: O # 1 coordinates: [ 0.909565000000000, 0.909565000000000, 0.827366540000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.090435000000000, 0.090435000000000, 0.172633460000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.794733020000000, 0.794733020000000, 0.145196120000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.205266980000000, 0.205266980000000, 0.854803880000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.674868150000000, 0.674868150000000, 0.421597510000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.325131850000000, 0.325131850000000, 0.578402490000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.412211400000000, 0.412211400000000, 0.075728840000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.587788600000000, 0.587788600000000, 0.924271160000000 ] mass: 15.999400 - symbol: Sr # 9 coordinates: [ 0.764919020000000, 0.764919020000000, 0.740281050000000 ] mass: 87.620000 - symbol: Sr # 10 coordinates: [ 0.235080980000000, 0.235080980000000, 0.259718950000000 ] mass: 87.620000 - symbol: Bi # 11 coordinates: [ 0.574323350000000, 0.574323350000000, 0.276609910000000 ] mass: 208.980400 - symbol: Bi # 12 coordinates: [ 0.425676650000000, 0.425676650000000, 0.723390090000000 ] mass: 208.980400 - symbol: Bi # 13 coordinates: [ 0.900771650000000, 0.900771650000000, 0.186185160000000 ] mass: 208.980400 - symbol: Bi # 14 coordinates: [ 0.099228350000000, 0.099228350000000, 0.813814840000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.051923459944728, -0.231291901896217, 0.005012409049486 ] # a* - [ 0.051923459944728, 0.231291901896217, 0.005012409049486 ] # b* - [ -0.004280456713999, -0.000000000000000, 0.165549705724318 ] # c*unit_cell: lattice: - [ 19.211166120000001, 0.000000000000000, 0.496724320000000 ] # a - [ 0.000000000000000, 4.323540910000000, 0.000000000000000 ] # b - 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symbol: O # 9 coordinates: [ 0.909565000000000, 0.000000000000000, 0.827366540000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.590435000000000, 0.500000000000000, 0.172633460000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 11 coordinates: [ 0.794733020000000, 0.000000000000000, 0.145196120000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 12 coordinates: [ 0.705266980000000, 0.500000000000000, 0.854803880000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 13 coordinates: [ 0.674868150000000, 0.000000000000000, 0.421597510000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 14 coordinates: [ 0.825131850000000, 0.500000000000000, 0.578402490000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 15 coordinates: [ 0.912211400000000, 0.500000000000000, 0.075728840000000 ] mass: 15.999400 reduced_to: 7 - symbol: O # 16 coordinates: [ 0.587788600000000, 0.000000000000000, 0.924271160000000 ] mass: 15.999400 reduced_to: 8 - symbol: Sr # 17 coordinates: [ 0.264919020000000, 0.500000000000000, 0.740281050000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 18 coordinates: [ 0.235080980000000, 0.000000000000000, 0.259718950000000 ] mass: 87.620000 reduced_to: 18 - symbol: Sr # 19 coordinates: [ 0.764919020000000, 0.000000000000000, 0.740281050000000 ] mass: 87.620000 reduced_to: 17 - symbol: Sr # 20 coordinates: [ 0.735080980000000, 0.500000000000000, 0.259718950000000 ] mass: 87.620000 reduced_to: 18 - symbol: Bi # 21 coordinates: [ 0.074323350000000, 0.500000000000000, 0.276609910000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 22 coordinates: [ 0.425676650000000, 0.000000000000000, 0.723390090000000 ] mass: 208.980400 reduced_to: 22 - symbol: Bi # 23 coordinates: [ 0.400771650000000, 0.500000000000000, 0.186185160000000 ] mass: 208.980400 reduced_to: 23 - symbol: Bi # 24 coordinates: [ 0.099228350000000, 0.000000000000000, 0.813814840000000 ] mass: 208.980400 reduced_to: 24 - symbol: Bi # 25 coordinates: [ 0.574323350000000, 0.000000000000000, 0.276609910000000 ] mass: 208.980400 reduced_to: 21 - symbol: Bi # 26 coordinates: [ 0.925676650000000, 0.500000000000000, 0.723390090000000 ] mass: 208.980400 reduced_to: 22 - symbol: Bi # 27 coordinates: [ 0.900771650000000, 0.000000000000000, 0.186185160000000 ] mass: 208.980400 reduced_to: 23 - symbol: Bi # 28 coordinates: [ 0.599228350000000, 0.500000000000000, 0.813814840000000 ] mass: 208.980400 reduced_to: 24supercell: lattice: - [ 19.211166120000001, 0.000000000000000, 0.496724320000000 ] # a - [ 0.000000000000000, 8.647081820000000, 0.000000000000000 ] # b - [ -1.163327020000000, 0.000000000000000, 12.050884780000001 ] # c points: - symbol: O # 1 coordinates: [ 0.409565000000000, 0.250000000000000, 0.413683270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.409565000000000, 0.750000000000000, 0.413683270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.409565000000000, 0.250000000000000, 0.913683270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.409565000000000, 0.750000000000000, 0.913683270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.090435000000000, 0.000000000000000, 0.086316730000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: O # 15 coordinates: [ 0.205266980000000, 0.000000000000000, 0.927401940000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 16 coordinates: [ 0.205266980000000, 0.500000000000000, 0.927401940000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 17 coordinates: [ 0.174868150000000, 0.250000000000000, 0.210798755000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.174868150000000, 0.750000000000000, 0.210798755000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.174868150000000, 0.250000000000000, 0.710798755000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.174868150000000, 0.750000000000000, 0.710798755000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.325131850000000, 0.000000000000000, 0.289201245000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.325131850000000, 0.500000000000000, 0.289201245000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 23 coordinates: [ 0.325131850000000, 0.000000000000000, 0.789201245000000 ] mass: 15.999400 reduced_to: 21 - 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symbol: O # 33 coordinates: [ 0.909565000000000, 0.000000000000000, 0.413683270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 34 coordinates: [ 0.909565000000000, 0.500000000000000, 0.413683270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 35 coordinates: [ 0.909565000000000, 0.000000000000000, 0.913683270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 36 coordinates: [ 0.909565000000000, 0.500000000000000, 0.913683270000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 37 coordinates: [ 0.590435000000000, 0.250000000000000, 0.086316730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 38 coordinates: [ 0.590435000000000, 0.750000000000000, 0.086316730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 39 coordinates: [ 0.590435000000000, 0.250000000000000, 0.586316730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 40 coordinates: [ 0.590435000000000, 0.750000000000000, 0.586316730000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 41 coordinates: [ 0.794733020000000, 0.000000000000000, 0.072598060000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 42 coordinates: [ 0.794733020000000, 0.500000000000000, 0.072598060000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 43 coordinates: [ 0.794733020000000, 0.000000000000000, 0.572598060000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 44 coordinates: [ 0.794733020000000, 0.500000000000000, 0.572598060000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 45 coordinates: [ 0.705266980000000, 0.250000000000000, 0.427401940000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 46 coordinates: [ 0.705266980000000, 0.750000000000000, 0.427401940000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 47 coordinates: [ 0.705266980000000, 0.250000000000000, 0.927401940000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 48 coordinates: [ 0.705266980000000, 0.750000000000000, 0.927401940000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 49 coordinates: [ 0.674868150000000, 0.000000000000000, 0.210798755000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 50 coordinates: [ 0.674868150000000, 0.500000000000000, 0.210798755000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 51 coordinates: [ 0.674868150000000, 0.000000000000000, 0.710798755000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 52 coordinates: [ 0.674868150000000, 0.500000000000000, 0.710798755000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 53 coordinates: [ 0.825131850000000, 0.250000000000000, 0.289201245000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 54 coordinates: [ 0.825131850000000, 0.750000000000000, 0.289201245000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 55 coordinates: [ 0.825131850000000, 0.250000000000000, 0.789201245000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 56 coordinates: [ 0.825131850000000, 0.750000000000000, 0.789201245000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 57 coordinates: [ 0.912211400000000, 0.250000000000000, 0.037864420000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 58 coordinates: [ 0.912211400000000, 0.750000000000000, 0.037864420000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 59 coordinates: [ 0.912211400000000, 0.250000000000000, 0.537864420000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 60 coordinates: [ 0.912211400000000, 0.750000000000000, 0.537864420000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 61 coordinates: [ 0.587788600000000, 0.000000000000000, 0.462135580000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 62 coordinates: [ 0.587788600000000, 0.500000000000000, 0.462135580000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 63 coordinates: [ 0.587788600000000, 0.000000000000000, 0.962135580000000 ] mass: 15.999400 reduced_to: 29 - symbol: O # 64 coordinates: [ 0.587788600000000, 0.500000000000000, 0.962135580000000 ] mass: 15.999400 reduced_to: 29 - symbol: Sr # 65 coordinates: [ 0.264919020000000, 0.250000000000000, 0.370140525000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 66 coordinates: [ 0.264919020000000, 0.750000000000000, 0.370140525000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 67 coordinates: [ 0.264919020000000, 0.250000000000000, 0.870140525000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 68 coordinates: [ 0.264919020000000, 0.750000000000000, 0.870140525000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 69 coordinates: [ 0.235080980000000, 0.000000000000000, 0.129859475000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 70 coordinates: [ 0.235080980000000, 0.500000000000000, 0.129859475000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 71 coordinates: [ 0.235080980000000, 0.000000000000000, 0.629859475000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 72 coordinates: [ 0.235080980000000, 0.500000000000000, 0.629859475000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 73 coordinates: [ 0.764919020000000, 0.000000000000000, 0.370140525000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 74 coordinates: [ 0.764919020000000, 0.500000000000000, 0.370140525000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 75 coordinates: [ 0.764919020000000, 0.000000000000000, 0.870140525000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 76 coordinates: [ 0.764919020000000, 0.500000000000000, 0.870140525000000 ] mass: 87.620000 reduced_to: 65 - symbol: Sr # 77 coordinates: [ 0.735080980000000, 0.250000000000000, 0.129859475000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 78 coordinates: [ 0.735080980000000, 0.750000000000000, 0.129859475000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 79 coordinates: [ 0.735080980000000, 0.250000000000000, 0.629859475000000 ] mass: 87.620000 reduced_to: 69 - symbol: Sr # 80 coordinates: [ 0.735080980000000, 0.750000000000000, 0.629859475000000 ] mass: 87.620000 reduced_to: 69 - symbol: Bi # 81 coordinates: [ 0.074323350000000, 0.250000000000000, 0.138304955000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 82 coordinates: [ 0.074323350000000, 0.750000000000000, 0.138304955000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 83 coordinates: [ 0.074323350000000, 0.250000000000000, 0.638304955000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 84 coordinates: [ 0.074323350000000, 0.750000000000000, 0.638304955000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 85 coordinates: [ 0.425676650000000, 0.000000000000000, 0.361695045000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 86 coordinates: [ 0.425676650000000, 0.500000000000000, 0.361695045000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 87 coordinates: [ 0.425676650000000, 0.000000000000000, 0.861695045000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 88 coordinates: [ 0.425676650000000, 0.500000000000000, 0.861695045000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 89 coordinates: [ 0.400771650000000, 0.250000000000000, 0.093092580000000 ] mass: 208.980400 reduced_to: 89 - symbol: Bi # 90 coordinates: [ 0.400771650000000, 0.750000000000000, 0.093092580000000 ] mass: 208.980400 reduced_to: 89 - symbol: Bi # 91 coordinates: [ 0.400771650000000, 0.250000000000000, 0.593092580000000 ] mass: 208.980400 reduced_to: 89 - symbol: Bi # 92 coordinates: [ 0.400771650000000, 0.750000000000000, 0.593092580000000 ] mass: 208.980400 reduced_to: 89 - symbol: Bi # 93 coordinates: [ 0.099228350000000, 0.000000000000000, 0.406907420000000 ] mass: 208.980400 reduced_to: 93 - symbol: Bi # 94 coordinates: [ 0.099228350000000, 0.500000000000000, 0.406907420000000 ] mass: 208.980400 reduced_to: 93 - symbol: Bi # 95 coordinates: [ 0.099228350000000, 0.000000000000000, 0.906907420000000 ] mass: 208.980400 reduced_to: 93 - symbol: Bi # 96 coordinates: [ 0.099228350000000, 0.500000000000000, 0.906907420000000 ] mass: 208.980400 reduced_to: 93 - symbol: Bi # 97 coordinates: [ 0.574323350000000, 0.000000000000000, 0.138304955000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 98 coordinates: [ 0.574323350000000, 0.500000000000000, 0.138304955000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 99 coordinates: [ 0.574323350000000, 0.000000000000000, 0.638304955000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 100 coordinates: [ 0.574323350000000, 0.500000000000000, 0.638304955000000 ] mass: 208.980400 reduced_to: 81 - symbol: Bi # 101 coordinates: [ 0.925676650000000, 0.250000000000000, 0.361695045000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 102 coordinates: [ 0.925676650000000, 0.750000000000000, 0.361695045000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 103 coordinates: [ 0.925676650000000, 0.250000000000000, 0.861695045000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 104 coordinates: [ 0.925676650000000, 0.750000000000000, 0.861695045000000 ] mass: 208.980400 reduced_to: 85 - symbol: Bi # 105 coordinates: [ 0.900771650000000, 0.000000000000000, 0.093092580000000 ] mass: 208.980400 reduced_to: 89 - symbol: Bi # 106 coordinates: [ 0.900771650000000, 0.500000000000000, 0.093092580000000 ] mass: 208.980400 reduced_to: 89 - symbol: Bi # 107 coordinates: [ 0.900771650000000, 0.000000000000000, 0.593092580000000 ] mass: 208.980400 reduced_to: 89 - symbol: Bi # 108 coordinates: [ 0.900771650000000, 0.500000000000000, 0.593092580000000 ] mass: 208.980400 reduced_to: 89 - symbol: Bi # 109 coordinates: [ 0.599228350000000, 0.250000000000000, 0.406907420000000 ] mass: 208.980400 reduced_to: 93 - symbol: Bi # 110 coordinates: [ 0.599228350000000, 0.750000000000000, 0.406907420000000 ] mass: 208.980400 reduced_to: 93 - symbol: Bi # 111 coordinates: [ 0.599228350000000, 0.250000000000000, 0.906907420000000 ] mass: 208.980400 reduced_to: 93 - symbol: Bi # 112 coordinates: [ 0.599228350000000, 0.750000000000000, 0.906907420000000 ] mass: 208.980400 reduced_to: 93born_effective_charge:- # 1 (O) - 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