# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/75a96b44-af2c-415b-b677-bc6125f0be2a/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 CaPtO3 / Cmcm (63) / materials id 4784](https://mdr.nims.go.jp/datasets/4b468f5f-cd56-46b9-9fa2-564089a1d9fe) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 1.571517335000000, -4.905154350000000, 0.000000000000000 ] # a - [ 1.571517335000000, 4.905154350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.326256200000000 ] # c points: - symbol: O # 1 coordinates: [ 0.371413070000000, 0.628586930000000, 0.546398860000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.628586930000000, 0.371413070000000, 0.453601140000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.628586930000000, 0.371413070000000, 0.046398860000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.371413070000000, 0.628586930000000, 0.953601140000000 ] mass: 15.999400 - symbol: O # 5 coordinates: [ 0.084363890000000, 0.915636110000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 6 coordinates: [ 0.915636110000000, 0.084363890000000, 0.250000000000000 ] mass: 15.999400 - symbol: Ca # 7 coordinates: [ 0.750717500000000, 0.249282500000000, 0.750000000000000 ] mass: 40.078000 - symbol: Ca # 8 coordinates: [ 0.249282500000000, 0.750717500000000, 0.250000000000000 ] mass: 40.078000 - symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.318163846407714, -0.101933591549469, 0.000000000000000 ] # a* - [ 0.318163846407714, 0.101933591549469, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.136495363075072 ] # c*unit_cell: lattice: - [ 3.143034670000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.810308700000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.326256200000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.128586930000000, 0.546398860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.371413070000000, 0.453601140000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.371413070000000, 0.046398860000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.128586930000000, 0.953601140000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.415636110000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.084363890000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: O # 7 coordinates: [ 0.000000000000000, 0.628586930000000, 0.546398860000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.500000000000000, 0.871413070000000, 0.453601140000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 9 coordinates: [ 0.500000000000000, 0.871413070000000, 0.046398860000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 10 coordinates: [ 0.000000000000000, 0.628586930000000, 0.953601140000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 11 coordinates: [ 0.000000000000000, 0.915636110000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 5 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.584363890000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 6 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.249282500000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 14 coordinates: [ 0.500000000000000, 0.250717500000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 14 - symbol: Ca # 15 coordinates: [ 0.500000000000000, 0.749282500000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 13 - symbol: Ca # 16 coordinates: [ 0.000000000000000, 0.750717500000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 14 - symbol: Pt # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 18 - symbol: Pt # 19 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 17 - symbol: Pt # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 18supercell: lattice: - [ 9.429104010000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 63 coordinates: [ 0.666666666666667, 0.915636110000000, 0.375000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 64 coordinates: [ 0.000000000000000, 0.915636110000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 65 coordinates: [ 0.333333333333333, 0.915636110000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 66 coordinates: [ 0.666666666666667, 0.915636110000000, 0.875000000000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 67 coordinates: [ 0.166666666666667, 0.584363890000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 68 coordinates: [ 0.500000000000000, 0.584363890000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 69 coordinates: [ 0.833333333333333, 0.584363890000000, 0.125000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 70 coordinates: [ 0.166666666666667, 0.584363890000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 71 coordinates: [ 0.500000000000000, 0.584363890000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: O # 72 coordinates: [ 0.833333333333333, 0.584363890000000, 0.625000000000000 ] mass: 15.999400 reduced_to: 31 - symbol: Ca # 73 coordinates: [ 0.000000000000000, 0.249282500000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 74 coordinates: [ 0.333333333333333, 0.249282500000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 75 coordinates: [ 0.666666666666667, 0.249282500000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 76 coordinates: [ 0.000000000000000, 0.249282500000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 77 coordinates: [ 0.333333333333333, 0.249282500000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 78 coordinates: [ 0.666666666666667, 0.249282500000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 79 coordinates: [ 0.166666666666667, 0.250717500000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 79 - symbol: Ca # 80 coordinates: [ 0.500000000000000, 0.250717500000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 79 - symbol: Ca # 81 coordinates: [ 0.833333333333333, 0.250717500000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 79 - symbol: Ca # 82 coordinates: [ 0.166666666666667, 0.250717500000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 79 - symbol: Ca # 83 coordinates: [ 0.500000000000000, 0.250717500000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 79 - symbol: Ca # 84 coordinates: [ 0.833333333333333, 0.250717500000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 79 - symbol: Ca # 85 coordinates: [ 0.166666666666667, 0.749282500000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 86 coordinates: [ 0.500000000000000, 0.749282500000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 87 coordinates: [ 0.833333333333333, 0.749282500000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 88 coordinates: [ 0.166666666666667, 0.749282500000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 89 coordinates: [ 0.500000000000000, 0.749282500000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 90 coordinates: [ 0.833333333333333, 0.749282500000000, 0.875000000000000 ] mass: 40.078000 reduced_to: 73 - symbol: Ca # 91 coordinates: [ 0.000000000000000, 0.750717500000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 79 - symbol: Ca # 92 coordinates: [ 0.333333333333333, 0.750717500000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 79 - symbol: Ca # 93 coordinates: [ 0.666666666666667, 0.750717500000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 79 - symbol: Ca # 94 coordinates: [ 0.000000000000000, 0.750717500000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 79 - symbol: Ca # 95 coordinates: [ 0.333333333333333, 0.750717500000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 79 - symbol: Ca # 96 coordinates: [ 0.666666666666667, 0.750717500000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 79 - symbol: Pt # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 98 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 99 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 103 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 104 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 105 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 106 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 107 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 108 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 109 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 110 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 111 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 115 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 117 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 118 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 119 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 103 - symbol: Pt # 120 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 195.084000 reduced_to: 103born_effective_charge:- # 1 (O) - [ -2.949945590000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.627972760000000, -0.364547330000000 ] - [ 0.000000000000000, -0.269249260000000, -0.990859940000000 ]- # 2 (O) - [ -2.949945590000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.627972760000000, -0.364547330000000 ] - [ 0.000000000000000, -0.269249260000000, -0.990859940000000 ]- # 3 (O) - [ -2.949945590000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.627972760000000, 0.364547330000000 ] - [ -0.000000000000000, 0.269249260000000, -0.990859940000000 ]- # 4 (O) - [ -2.949945590000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -1.627972760000000, 0.364547330000000 ] - [ -0.000000000000000, 0.269249260000000, -0.990859940000000 ]- # 5 (O) - [ -0.999239470000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.099197510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.929027620000000 ]- # 6 (O) - [ -0.999239470000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.099197510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.929027620000000 ]- # 7 (Ca) - [ 2.470750360000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.392835500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.369073660000000 ]- # 8 (Ca) - [ 2.470750360000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.392835500000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.369073660000000 ]- # 9 (Pt) - 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