# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/df860e05-7773-4530-9269-6f86b8960412/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 P10Au7I / P-31m (162) / materials id 570238](https://mdr.nims.go.jp/datasets/b3966ef8-a67b-4733-98f4-8a5a95e1502f) ## 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-31m" number: 162 Hall_symbol: "-P 3 2"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.166711480000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.083355730000000, 5.340528800000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.092238320000000 ] # c points: - symbol: P # 1 coordinates: [ 0.000000000000000, 0.374393390000000, 0.198566170000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.707179910000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.000000000000000, 0.625606610000000, 0.801433830000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.374393390000000, 0.000000000000000, 0.198566170000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.666666670000000, 0.333333330000000, 0.292820090000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.625606610000000, 0.625606610000000, 0.198566170000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.625606610000000, 0.000000000000000, 0.801433830000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.707179910000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.292820090000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.374393390000000, 0.374393390000000, 0.801433830000000 ] mass: 30.973762 - symbol: Au # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.773144180000000 ] mass: 196.966569 - symbol: Au # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 13 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.226855820000000 ] mass: 196.966569 - symbol: Au # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - 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symbol: Au # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 15 - symbol: Au # 16 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 16 - symbol: Au # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 18supercell: lattice: - [ 12.333422960000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.166711460000000, 10.681057600000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.184476640000000 ] # c points: - symbol: P # 1 coordinates: [ 0.000000000000000, 0.187196695000000, 0.099283085000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.500000000000000, 0.187196695000000, 0.099283085000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.000000000000000, 0.687196695000000, 0.099283085000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.500000000000000, 0.687196695000000, 0.099283085000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.000000000000000, 0.187196695000000, 0.599283085000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.500000000000000, 0.187196695000000, 0.599283085000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 7 coordinates: [ 0.000000000000000, 0.687196695000000, 0.599283085000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.500000000000000, 0.687196695000000, 0.599283085000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.353589955000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.353589955000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.353589955000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.353589955000000 ] mass: 30.973762 reduced_to: 9 - 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symbol: P # 67 coordinates: [ 0.166666665000000, 0.833333335000000, 0.146410045000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 68 coordinates: [ 0.666666665000000, 0.833333335000000, 0.146410045000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 69 coordinates: [ 0.166666665000000, 0.333333335000000, 0.646410045000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 70 coordinates: [ 0.666666665000000, 0.333333335000000, 0.646410045000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 71 coordinates: [ 0.166666665000000, 0.833333335000000, 0.646410045000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 72 coordinates: [ 0.666666665000000, 0.833333335000000, 0.646410045000000 ] mass: 30.973762 reduced_to: 65 - symbol: P # 73 coordinates: [ 0.187196695000000, 0.187196695000000, 0.400716915000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 74 coordinates: [ 0.687196695000000, 0.187196695000000, 0.400716915000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 75 coordinates: [ 0.187196695000000, 0.687196695000000, 0.400716915000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 76 coordinates: [ 0.687196695000000, 0.687196695000000, 0.400716915000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 77 coordinates: [ 0.187196695000000, 0.187196695000000, 0.900716915000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 78 coordinates: [ 0.687196695000000, 0.187196695000000, 0.900716915000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 79 coordinates: [ 0.187196695000000, 0.687196695000000, 0.900716915000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 80 coordinates: [ 0.687196695000000, 0.687196695000000, 0.900716915000000 ] mass: 30.973762 reduced_to: 73 - symbol: Au # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.386572090000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.386572090000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.386572090000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.386572090000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.886572090000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.886572090000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.886572090000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.886572090000000 ] mass: 196.966569 reduced_to: 81 - symbol: Au # 89 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 90 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 91 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 92 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 93 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 94 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 95 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 96 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 97 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 98 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 99 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 100 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 101 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 102 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 103 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 104 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 105 coordinates: [ 0.000000000000000, 0.000000000000000, 0.113427910000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 106 coordinates: [ 0.500000000000000, 0.000000000000000, 0.113427910000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 107 coordinates: [ 0.000000000000000, 0.500000000000000, 0.113427910000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 108 coordinates: [ 0.500000000000000, 0.500000000000000, 0.113427910000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.613427910000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.613427910000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.613427910000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.613427910000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 113 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 114 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 115 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 116 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 118 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 119 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 120 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 121 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 122 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 123 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 124 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 125 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 126 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 127 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 128 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 129 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 129 - symbol: Au # 130 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 129 - symbol: Au # 131 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 129 - symbol: Au # 132 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 129 - symbol: Au # 133 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 129 - symbol: Au # 134 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 129 - symbol: Au # 135 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 129 - symbol: Au # 136 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 129 - symbol: I # 137 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 137 - symbol: I # 138 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 137 - symbol: I # 139 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 137 - symbol: I # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 137 - symbol: I # 141 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 137 - symbol: I # 142 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 137 - symbol: I # 143 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 137 - symbol: I # 144 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 137born_effective_charge:- # 1 (P) - [ -0.001686270000000, -0.121650050000000, 0.257690170000000 ] - [ -0.121650050000000, 0.138783110000000, -0.446332480000000 ] - [ 0.018699020000000, -0.032387650000000, -0.356641590000000 ]- # 2 (P) - [ -0.226908850000000, -0.478603230000000, 0.000000000000000 ] - [ 0.478603230000000, -0.226908850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.886317620000000 ]- # 3 (P) - [ -0.001686270000000, -0.121650050000000, 0.257690170000000 ] - [ -0.121650050000000, 0.138783110000000, -0.446332480000000 ] - [ 0.018699020000000, -0.032387650000000, -0.356641590000000 ]- # 4 (P) - [ 0.209017798671647, -0.000000000360750, -0.515380350833213 ] - [ -0.000000001173100, -0.071920958671647, 0.000000007219594 ] - [ -0.037398037696518, -0.000000001399943, -0.356641590000000 ]- # 5 (P) - [ -0.226908849591563, 0.478603229292566, 0.000000000000000 ] - [ -0.478603230707434, -0.226908850408437, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.886317620000000 ]- # 6 (P) - [ -0.001686268671647, 0.121650050790199, 0.257690180833212 ] - [ 0.121650050743651, 0.138783108671647, 0.446332472780406 ] - [ 0.018699017696518, 0.032387651399942, -0.356641590000000 ]- # 7 (P) - [ 0.209017798671647, -0.000000000360750, -0.515380350833213 ] - [ -0.000000001173100, -0.071920958671647, 0.000000007219594 ] - [ -0.037398037696518, -0.000000001399943, -0.356641590000000 ]- # 8 (P) - [ -0.226908849591563, 0.478603229292566, 0.000000000000000 ] - [ -0.478603230707434, -0.226908850408437, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.886317620000000 ]- # 9 (P) - [ -0.226908850000000, -0.478603230000000, 0.000000000000000 ] - [ 0.478603230000000, -0.226908850000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.886317620000000 ]- # 10 (P) - [ -0.001686268671647, 0.121650050790199, 0.257690180833212 ] - [ 0.121650050743651, 0.138783108671647, 0.446332472780406 ] - [ 0.018699017696518, 0.032387651399942, -0.356641590000000 ]- # 11 (Au) - [ -0.871956490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.871956490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.461139320000000 ]- # 12 (Au) - [ 0.753287110000000, 0.000000000000000, 0.409434150000000 ] - [ 0.000000000000000, 1.199820580000000, -0.000000000000000 ] - [ 0.208139240000000, 0.000000000000000, 0.066169670000000 ]- # 13 (Au) - [ 0.808695380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.808695380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.667390250000000 ]- # 14 (Au) - [ -0.871956490000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.871956490000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.461139320000000 ]- # 15 (Au) - [ 1.088187212500000, 0.193354664975596, -0.204717075663943 ] - [ 0.193354663684421, 0.864920477500000, 0.354580375042970 ] - [ -0.104069619662479, 0.180253869381629, 0.066169670000000 ]- # 16 (Au) - [ 0.808695380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.808695380000000, 0.000000000000000 ] - 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