# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e39300fa-fbdd-40b1-a9eb-3fc077f9a0de/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 SrP / P-62m (189) / materials id 7931](https://mdr.nims.go.jp/datasets/6fae40ef-aae0-4583-8843-b809da2c6cd3) ## 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: "P-62m" number: 189 Hall_symbol: "P -6 -2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 8.011350820000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.005675410000000, 6.938033330000000, 0.000000000000000 ] # b - 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symbol: Sr # 10 coordinates: [ 0.693574670000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 11 coordinates: [ 0.306425330000000, 0.306425330000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 12 coordinates: [ 0.000000000000000, 0.693574670000000, 0.000000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.124822894723764, 0.072066531856802, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.144133063713604, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.168471483701267 ] # c*unit_cell: lattice: - [ 8.011350820000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.005675410000000, 6.938033330000000, -0.000000000000000 ] # b - [ 0.000000000000000, -0.000000000000000, 5.935722640000000 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.804863150000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.195136850000000 ] mass: 30.973762 reduced_to: 2 - 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symbol: P # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.896536323333333 ] mass: 30.973762 reduced_to: 61 - symbol: P # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.896536323333333 ] mass: 30.973762 reduced_to: 61 - symbol: P # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.896536323333333 ] mass: 30.973762 reduced_to: 61 - symbol: Sr # 73 coordinates: [ 0.179369020000000, 0.000000000000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 74 coordinates: [ 0.679369020000000, 0.000000000000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 75 coordinates: [ 0.179369020000000, 0.500000000000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 76 coordinates: [ 0.679369020000000, 0.500000000000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 77 coordinates: [ 0.179369020000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 78 coordinates: [ 0.679369020000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 79 coordinates: [ 0.179369020000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 80 coordinates: [ 0.679369020000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 81 coordinates: [ 0.179369020000000, 0.000000000000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 82 coordinates: [ 0.679369020000000, 0.000000000000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 83 coordinates: [ 0.179369020000000, 0.500000000000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 84 coordinates: [ 0.679369020000000, 0.500000000000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 73 - symbol: Sr # 85 coordinates: [ 0.320630980000000, 0.320630980000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 86 coordinates: [ 0.820630980000000, 0.320630980000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 87 coordinates: [ 0.320630980000000, 0.820630980000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 88 coordinates: [ 0.820630980000000, 0.820630980000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 89 coordinates: [ 0.320630980000000, 0.320630980000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 90 coordinates: [ 0.820630980000000, 0.320630980000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 91 coordinates: [ 0.320630980000000, 0.820630980000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 92 coordinates: [ 0.820630980000000, 0.820630980000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 93 coordinates: [ 0.320630980000000, 0.320630980000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 94 coordinates: [ 0.820630980000000, 0.320630980000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 95 coordinates: [ 0.320630980000000, 0.820630980000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 96 coordinates: [ 0.820630980000000, 0.820630980000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 85 - symbol: Sr # 97 coordinates: [ 0.000000000000000, 0.179369020000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 98 coordinates: [ 0.500000000000000, 0.179369020000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 99 coordinates: [ 0.000000000000000, 0.679369020000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 100 coordinates: [ 0.500000000000000, 0.679369020000000, 0.166666666666667 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 101 coordinates: [ 0.000000000000000, 0.179369020000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 102 coordinates: [ 0.500000000000000, 0.179369020000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 103 coordinates: [ 0.000000000000000, 0.679369020000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 104 coordinates: [ 0.500000000000000, 0.679369020000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 105 coordinates: [ 0.000000000000000, 0.179369020000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 106 coordinates: [ 0.500000000000000, 0.179369020000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 107 coordinates: [ 0.000000000000000, 0.679369020000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 108 coordinates: [ 0.500000000000000, 0.679369020000000, 0.833333333333333 ] mass: 87.620000 reduced_to: 97 - symbol: Sr # 109 coordinates: [ 0.346787335000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 110 coordinates: [ 0.846787335000000, 0.000000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 111 coordinates: [ 0.346787335000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 112 coordinates: [ 0.846787335000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 113 coordinates: [ 0.346787335000000, 0.000000000000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 114 coordinates: [ 0.846787335000000, 0.000000000000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 115 coordinates: [ 0.346787335000000, 0.500000000000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 116 coordinates: [ 0.846787335000000, 0.500000000000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 117 coordinates: [ 0.346787335000000, 0.000000000000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 118 coordinates: [ 0.846787335000000, 0.000000000000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 119 coordinates: [ 0.346787335000000, 0.500000000000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 120 coordinates: [ 0.846787335000000, 0.500000000000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 121 coordinates: [ 0.153212665000000, 0.153212665000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 122 coordinates: [ 0.653212665000000, 0.153212665000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 123 coordinates: [ 0.153212665000000, 0.653212665000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 124 coordinates: [ 0.653212665000000, 0.653212665000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 125 coordinates: [ 0.153212665000000, 0.153212665000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 126 coordinates: [ 0.653212665000000, 0.153212665000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 127 coordinates: [ 0.153212665000000, 0.653212665000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 128 coordinates: [ 0.653212665000000, 0.653212665000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 129 coordinates: [ 0.153212665000000, 0.153212665000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 130 coordinates: [ 0.653212665000000, 0.153212665000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 131 coordinates: [ 0.153212665000000, 0.653212665000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 132 coordinates: [ 0.653212665000000, 0.653212665000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 121 - symbol: Sr # 133 coordinates: [ 0.000000000000000, 0.346787335000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 133 - symbol: Sr # 134 coordinates: [ 0.500000000000000, 0.346787335000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 133 - symbol: Sr # 135 coordinates: [ 0.000000000000000, 0.846787335000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 133 - symbol: Sr # 136 coordinates: [ 0.500000000000000, 0.846787335000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 133 - symbol: Sr # 137 coordinates: [ 0.000000000000000, 0.346787335000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 133 - symbol: Sr # 138 coordinates: [ 0.500000000000000, 0.346787335000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 133 - symbol: Sr # 139 coordinates: [ 0.000000000000000, 0.846787335000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 133 - symbol: Sr # 140 coordinates: [ 0.500000000000000, 0.846787335000000, 0.333333333333333 ] mass: 87.620000 reduced_to: 133 - symbol: Sr # 141 coordinates: [ 0.000000000000000, 0.346787335000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 133 - symbol: Sr # 142 coordinates: [ 0.500000000000000, 0.346787335000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 133 - symbol: Sr # 143 coordinates: [ 0.000000000000000, 0.846787335000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 133 - symbol: Sr # 144 coordinates: [ 0.500000000000000, 0.846787335000000, 0.666666666666667 ] mass: 87.620000 reduced_to: 133born_effective_charge:- # 1 (P) - [ -2.071953340000000, 0.043636790000000, 0.000000000000000 ] - [ -0.043636790000000, -2.071953340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.108662820000000 ]- # 2 (P) - [ -2.071953340006812, 0.043636790011799, 0.000000000000000 ] - [ -0.043636789988201, -2.071953339993188, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.108662820000000 ]- # 3 (P) - [ -2.071953340006812, -0.043636790011799, 0.000000000000000 ] - [ 0.043636789988201, -2.071953339993188, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.108662820000000 ]- # 4 (P) - 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