# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/05bf2854-5199-40c1-a5b6-1659321dd0d2/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 CdBiO3 / R3 (146) / materials id 755478](https://mdr.nims.go.jp/datasets/53165900-1ccd-4f4b-95eb-36a9c1bd5fc9) ## 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: "R3" number: 146 Hall_symbol: "R 3"primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.911624266666669, 1.681027049999998, 4.932915849999994 ] # a - [ -2.911624263333330, 1.681027049999998, 4.932915849999994 ] # b - [ -0.000000003333330, -3.362054100000001, 4.932915849999994 ] # c points: - symbol: Cd # 1 coordinates: [ 0.362632720000000, 0.362632710000002, 0.362632720000000 ] mass: 112.411000 - symbol: Cd # 2 coordinates: [ 0.633262930000000, 0.633262920000003, 0.633262930000000 ] mass: 112.411000 - symbol: Bi # 3 coordinates: [ 0.139116770000000, 0.139116780000002, 0.139116770000000 ] mass: 208.980400 - symbol: Bi # 4 coordinates: [ 0.850527610000000, 0.850527610000002, 0.850527610000000 ] mass: 208.980400 - symbol: O # 5 coordinates: [ 0.043419620000000, 0.735961890000002, 0.485462970000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.485462970000000, 0.043419610000002, 0.735961900000000 ] mass: 15.999400 - symbol: O # 7 coordinates: [ 0.735961900000000, 0.485462960000002, 0.043419620000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.217084080000000, 0.566164070000003, 0.965936880000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.566164060000000, 0.965936890000003, 0.217084080000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.965936880000000, 0.217084090000003, 0.566164060000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.171725454417450, 0.099145737351732, 0.067573285956892 ] # a* - [ -0.171725454417450, 0.099145737692249, 0.067573285956892 ] # b* - [ -0.000000000000000, -0.198291475043982, 0.067573285956892 ] # c*unit_cell: lattice: - [ 5.823248530000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.911624260000000, 5.043081150000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.798747550000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.695966050000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.966596260000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.029299380000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.299929590000000 ] mass: 112.411000 reduced_to: 2 - symbol: Cd # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.362632710000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.633262930000000 ] mass: 112.411000 reduced_to: 2 - symbol: Bi # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.805783440000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.850527610000000 ] mass: 208.980400 reduced_to: 8 - symbol: Bi # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.139116770000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.183860940000000 ] mass: 208.980400 reduced_to: 8 - symbol: Bi # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.472450110000000 ] mass: 208.980400 reduced_to: 7 - symbol: Bi # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.517194280000000 ] mass: 208.980400 reduced_to: 8 - 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symbol: O # 22 coordinates: [ 0.967355730000000, 0.283791460000000, 0.249728350000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 23 coordinates: [ 0.316435720000000, 0.032644270000000, 0.249728350000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.716208540000000, 0.683564280000000, 0.249728350000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 25 coordinates: [ 0.621804790000000, 0.936151860000000, 0.421614820000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 26 coordinates: [ 0.063848140000000, 0.685652930000000, 0.421614820000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 27 coordinates: [ 0.314347070000000, 0.378195210000000, 0.421614820000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 28 coordinates: [ 0.634022400000000, 0.617124800000000, 0.583061680000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 29 coordinates: [ 0.983102390000000, 0.365977600000000, 0.583061680000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 30 coordinates: [ 0.382875200000000, 0.016897610000000, 0.583061680000000 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 11.646497060000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.823248520000000, 10.086162300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.798747550000000 ] # c points: - symbol: Cd # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.695966050000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.695966050000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.695966050000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.695966050000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.966596260000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.966596260000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.966596260000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.966596260000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.029299380000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.029299380000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.029299380000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.029299380000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 13 coordinates: [ 0.166666665000000, 0.333333335000000, 0.299929590000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 14 coordinates: [ 0.666666665000000, 0.333333335000000, 0.299929590000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 15 coordinates: [ 0.166666665000000, 0.833333335000000, 0.299929590000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 16 coordinates: [ 0.666666665000000, 0.833333335000000, 0.299929590000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.362632710000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.362632710000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.362632710000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.362632710000000 ] mass: 112.411000 reduced_to: 1 - symbol: Cd # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.633262930000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.633262930000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.633262930000000 ] mass: 112.411000 reduced_to: 5 - symbol: Cd # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.633262930000000 ] mass: 112.411000 reduced_to: 5 - symbol: Bi # 25 coordinates: [ 0.166666665000000, 0.333333335000000, 0.805783440000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 26 coordinates: [ 0.666666665000000, 0.333333335000000, 0.805783440000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 27 coordinates: [ 0.166666665000000, 0.833333335000000, 0.805783440000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.666666665000000, 0.833333335000000, 0.805783440000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.850527610000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.850527610000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.850527610000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.850527610000000 ] mass: 208.980400 reduced_to: 29 - symbol: Bi # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.139116770000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.139116770000000 ] mass: 208.980400 reduced_to: 25 - 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symbol: O # 89 coordinates: [ 0.158217860000000, 0.016322135000000, 0.249728350000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 90 coordinates: [ 0.658217860000000, 0.016322135000000, 0.249728350000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 91 coordinates: [ 0.158217860000000, 0.516322135000000, 0.249728350000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 92 coordinates: [ 0.658217860000000, 0.516322135000000, 0.249728350000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 93 coordinates: [ 0.358104270000000, 0.341782140000000, 0.249728350000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 94 coordinates: [ 0.858104270000000, 0.341782140000000, 0.249728350000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 95 coordinates: [ 0.358104270000000, 0.841782140000000, 0.249728350000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 96 coordinates: [ 0.858104270000000, 0.841782140000000, 0.249728350000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 97 coordinates: [ 0.310902395000000, 0.468075930000000, 0.421614820000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 98 coordinates: [ 0.810902395000000, 0.468075930000000, 0.421614820000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 99 coordinates: [ 0.310902395000000, 0.968075930000000, 0.421614820000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 100 coordinates: [ 0.810902395000000, 0.968075930000000, 0.421614820000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 101 coordinates: [ 0.031924070000000, 0.342826465000000, 0.421614820000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 102 coordinates: [ 0.531924070000000, 0.342826465000000, 0.421614820000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 103 coordinates: [ 0.031924070000000, 0.842826465000000, 0.421614820000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 104 coordinates: [ 0.531924070000000, 0.842826465000000, 0.421614820000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 105 coordinates: [ 0.157173535000000, 0.189097605000000, 0.421614820000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 106 coordinates: [ 0.657173535000000, 0.189097605000000, 0.421614820000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 107 coordinates: [ 0.157173535000000, 0.689097605000000, 0.421614820000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 108 coordinates: [ 0.657173535000000, 0.689097605000000, 0.421614820000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 109 coordinates: [ 0.317011200000000, 0.308562400000000, 0.583061680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 110 coordinates: [ 0.817011200000000, 0.308562400000000, 0.583061680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 111 coordinates: [ 0.317011200000000, 0.808562400000000, 0.583061680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 112 coordinates: [ 0.817011200000000, 0.808562400000000, 0.583061680000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 113 coordinates: [ 0.491551195000000, 0.182988800000000, 0.583061680000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 114 coordinates: [ 0.991551195000000, 0.182988800000000, 0.583061680000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 115 coordinates: [ 0.491551195000000, 0.682988800000000, 0.583061680000000 ] mass: 15.999400 reduced_to: 65 - 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