# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/28c393d8-296d-4885-b5d9-19d15c333f9e/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 TiPbO3 / P4mm (99) / materials id 20459](https://mdr.nims.go.jp/datasets/5a2d7dd4-855b-4839-bcbb-403b681f53c1) ## 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: "P4mm" number: 99 Hall_symbol: "P 4 -2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.877689380000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.877689380000000, 0.000000000000000 ] # b - 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symbol: Ti # 84 coordinates: [ 0.833333333333333, 0.166666666666667, 0.192800753333333 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 85 coordinates: [ 0.166666666666667, 0.500000000000000, 0.192800753333333 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 86 coordinates: [ 0.500000000000000, 0.500000000000000, 0.192800753333333 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 87 coordinates: [ 0.833333333333333, 0.500000000000000, 0.192800753333333 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 88 coordinates: [ 0.166666666666667, 0.833333333333333, 0.192800753333333 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 89 coordinates: [ 0.500000000000000, 0.833333333333333, 0.192800753333333 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 90 coordinates: [ 0.833333333333333, 0.833333333333333, 0.192800753333333 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 91 coordinates: [ 0.166666666666667, 0.166666666666667, 0.526134086666667 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 92 coordinates: [ 0.500000000000000, 0.166666666666667, 0.526134086666667 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 93 coordinates: [ 0.833333333333333, 0.166666666666667, 0.526134086666667 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.526134086666667 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.526134086666667 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.526134086666667 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 97 coordinates: [ 0.166666666666667, 0.833333333333333, 0.526134086666667 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 98 coordinates: [ 0.500000000000000, 0.833333333333333, 0.526134086666667 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 99 coordinates: [ 0.833333333333333, 0.833333333333333, 0.526134086666667 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 100 coordinates: [ 0.166666666666667, 0.166666666666667, 0.859467420000000 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 101 coordinates: [ 0.500000000000000, 0.166666666666667, 0.859467420000000 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 102 coordinates: [ 0.833333333333333, 0.166666666666667, 0.859467420000000 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 103 coordinates: [ 0.166666666666667, 0.500000000000000, 0.859467420000000 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.859467420000000 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 105 coordinates: [ 0.833333333333333, 0.500000000000000, 0.859467420000000 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 106 coordinates: [ 0.166666666666667, 0.833333333333333, 0.859467420000000 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 107 coordinates: [ 0.500000000000000, 0.833333333333333, 0.859467420000000 ] mass: 47.867000 reduced_to: 82 - symbol: Ti # 108 coordinates: [ 0.833333333333333, 0.833333333333333, 0.859467420000000 ] mass: 47.867000 reduced_to: 82 - symbol: Pb # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.038925326666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.038925326666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.038925326666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.038925326666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.038925326666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.038925326666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.038925326666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.038925326666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.038925326666667 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.372258660000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.372258660000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.372258660000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.372258660000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.372258660000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.372258660000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.372258660000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.372258660000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.372258660000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 127 coordinates: [ 0.000000000000000, 0.000000000000000, 0.705591993333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 128 coordinates: [ 0.333333333333333, 0.000000000000000, 0.705591993333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 129 coordinates: [ 0.666666666666667, 0.000000000000000, 0.705591993333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 130 coordinates: [ 0.000000000000000, 0.333333333333333, 0.705591993333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 131 coordinates: [ 0.333333333333333, 0.333333333333333, 0.705591993333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 132 coordinates: [ 0.666666666666667, 0.333333333333333, 0.705591993333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 133 coordinates: [ 0.000000000000000, 0.666666666666667, 0.705591993333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 134 coordinates: [ 0.333333333333333, 0.666666666666667, 0.705591993333333 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 135 coordinates: [ 0.666666666666667, 0.666666666666667, 0.705591993333333 ] mass: 207.200000 reduced_to: 109born_effective_charge:- # 1 (O) - [ -5.215905890000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.646787490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.123710410000000 ]- # 2 (O) - [ -2.646787490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.215905890000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.123710410000000 ]- # 3 (O) - [ -2.114003230000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.114003230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.422229690000000 ]- # 4 (Ti) - [ 6.226736770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.226736770000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.221546090000000 ]- # 5 (Pb) - [ 3.749959840000000, 0.000000000000000, 0.000000000000000 ] - 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