# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3cff3dbe-9c63-4975-85bb-f0747024fdf1/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-62m (189) / materials id 27370](https://mdr.nims.go.jp/datasets/49e38688-81e3-42d9-8299-899a21f856e4) ## 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, 2 ]primitive_cell: lattice: - [ 6.148091560000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.074045780000000, 5.324403470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.237375020000000 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.295114160000000 ] mass: 30.973762 - symbol: P # 2 coordinates: [ 0.375484500000000, 0.375484500000000, 0.202367010000000 ] mass: 30.973762 - symbol: P # 3 coordinates: [ 0.624515500000000, 0.000000000000000, 0.797632990000000 ] mass: 30.973762 - symbol: P # 4 coordinates: [ 0.000000000000000, 0.624515500000000, 0.797632990000000 ] mass: 30.973762 - symbol: P # 5 coordinates: [ 0.000000000000000, 0.624515500000000, 0.202367010000000 ] mass: 30.973762 - symbol: P # 6 coordinates: [ 0.624515500000000, 0.000000000000000, 0.202367010000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.375484500000000, 0.375484500000000, 0.797632990000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.704885840000000 ] mass: 30.973762 - symbol: P # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.295114160000000 ] mass: 30.973762 - symbol: P # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.704885840000000 ] mass: 30.973762 - symbol: I # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 - symbol: Au # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.768475600000000 ] mass: 196.966569 - symbol: Au # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 196.966569 - symbol: Au # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.231524400000000 ] mass: 196.966569 - symbol: Au # 16 coordinates: [ 0.000000000000000, 0.543271450000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 17 coordinates: [ 0.543271450000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 18 coordinates: [ 0.456728550000000, 0.456728550000000, 0.000000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.162652099475239, 0.093907233517748, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.187814467035497, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.088988753887827 ] # c*unit_cell: lattice: - [ 6.148091560000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.074045780000000, 5.324403470000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.237375020000000 ] # c points: - symbol: P # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.295114160000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.375484500000000, 0.375484500000000, 0.202367010000000 ] mass: 30.973762 reduced_to: 2 - symbol: P # 3 coordinates: [ 0.624515500000000, 0.000000000000000, 0.797632990000000 ] mass: 30.973762 reduced_to: 3 - symbol: P # 4 coordinates: [ 0.000000000000000, 0.624515500000000, 0.797632990000000 ] mass: 30.973762 reduced_to: 4 - symbol: P # 5 coordinates: [ 0.000000000000000, 0.624515500000000, 0.202367010000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.624515500000000, 0.000000000000000, 0.202367010000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.375484500000000, 0.375484500000000, 0.797632990000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.333333330000000, 0.666666670000000, 0.704885840000000 ] mass: 30.973762 reduced_to: 8 - symbol: P # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.295114160000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.704885840000000 ] mass: 30.973762 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 11 - symbol: Au # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 12 - symbol: Au # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.768475600000000 ] mass: 196.966569 reduced_to: 13 - symbol: Au # 14 coordinates: [ 0.666666670000000, 0.333333330000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 14 - symbol: Au # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.231524400000000 ] mass: 196.966569 reduced_to: 15 - symbol: Au # 16 coordinates: [ 0.000000000000000, 0.543271450000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 16 - symbol: Au # 17 coordinates: [ 0.543271450000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 18 coordinates: [ 0.456728550000000, 0.456728550000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 18supercell: lattice: - [ 12.296183120000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.148091560000000, 10.648806940000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.474750040000000 ] # c points: - symbol: P # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.147557080000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.147557080000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.147557080000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.147557080000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 5 coordinates: [ 0.333333335000000, 0.166666665000000, 0.647557080000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 6 coordinates: [ 0.833333335000000, 0.166666665000000, 0.647557080000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 7 coordinates: [ 0.333333335000000, 0.666666665000000, 0.647557080000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 8 coordinates: [ 0.833333335000000, 0.666666665000000, 0.647557080000000 ] mass: 30.973762 reduced_to: 1 - symbol: P # 9 coordinates: [ 0.187742250000000, 0.187742250000000, 0.101183505000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 10 coordinates: [ 0.687742250000000, 0.187742250000000, 0.101183505000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 11 coordinates: [ 0.187742250000000, 0.687742250000000, 0.101183505000000 ] mass: 30.973762 reduced_to: 9 - symbol: P # 12 coordinates: [ 0.687742250000000, 0.687742250000000, 0.101183505000000 ] mass: 30.973762 reduced_to: 9 - 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symbol: P # 76 coordinates: [ 0.833333335000000, 0.666666665000000, 0.352442920000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 77 coordinates: [ 0.333333335000000, 0.166666665000000, 0.852442920000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 78 coordinates: [ 0.833333335000000, 0.166666665000000, 0.852442920000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 79 coordinates: [ 0.333333335000000, 0.666666665000000, 0.852442920000000 ] mass: 30.973762 reduced_to: 73 - symbol: P # 80 coordinates: [ 0.833333335000000, 0.666666665000000, 0.852442920000000 ] mass: 30.973762 reduced_to: 73 - symbol: I # 81 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 82 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 83 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 84 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: I # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 126.904470 reduced_to: 81 - symbol: Au # 89 coordinates: [ 0.166666665000000, 0.333333335000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 90 coordinates: [ 0.666666665000000, 0.333333335000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 91 coordinates: [ 0.166666665000000, 0.833333335000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 92 coordinates: [ 0.666666665000000, 0.833333335000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 93 coordinates: [ 0.166666665000000, 0.333333335000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 94 coordinates: [ 0.666666665000000, 0.333333335000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 95 coordinates: [ 0.166666665000000, 0.833333335000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 96 coordinates: [ 0.666666665000000, 0.833333335000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 89 - symbol: Au # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.384237800000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.384237800000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.384237800000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.384237800000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.884237800000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.884237800000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.884237800000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.884237800000000 ] mass: 196.966569 reduced_to: 97 - symbol: Au # 105 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 106 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 107 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 108 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 109 coordinates: [ 0.333333335000000, 0.166666665000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 110 coordinates: [ 0.833333335000000, 0.166666665000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 111 coordinates: [ 0.333333335000000, 0.666666665000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 112 coordinates: [ 0.833333335000000, 0.666666665000000, 0.750000000000000 ] mass: 196.966569 reduced_to: 105 - symbol: Au # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.115762200000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.115762200000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.115762200000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.115762200000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.615762200000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.615762200000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.615762200000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.615762200000000 ] mass: 196.966569 reduced_to: 113 - symbol: Au # 121 coordinates: [ 0.000000000000000, 0.271635725000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 122 coordinates: [ 0.500000000000000, 0.271635725000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 123 coordinates: [ 0.000000000000000, 0.771635725000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 124 coordinates: [ 0.500000000000000, 0.771635725000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 125 coordinates: [ 0.000000000000000, 0.271635725000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 126 coordinates: [ 0.500000000000000, 0.271635725000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 127 coordinates: [ 0.000000000000000, 0.771635725000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 128 coordinates: [ 0.500000000000000, 0.771635725000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 121 - symbol: Au # 129 coordinates: [ 0.271635725000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 129 - symbol: Au # 130 coordinates: [ 0.771635725000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 129 - symbol: Au # 131 coordinates: [ 0.271635725000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 129 - symbol: Au # 132 coordinates: [ 0.771635725000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 129 - symbol: Au # 133 coordinates: [ 0.271635725000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 129 - symbol: Au # 134 coordinates: [ 0.771635725000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 129 - symbol: Au # 135 coordinates: [ 0.271635725000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 129 - symbol: Au # 136 coordinates: [ 0.771635725000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 129 - symbol: Au # 137 coordinates: [ 0.228364275000000, 0.228364275000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 137 - symbol: Au # 138 coordinates: [ 0.728364275000000, 0.228364275000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 137 - symbol: Au # 139 coordinates: [ 0.228364275000000, 0.728364275000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 137 - symbol: Au # 140 coordinates: [ 0.728364275000000, 0.728364275000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 137 - symbol: Au # 141 coordinates: [ 0.228364275000000, 0.228364275000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 137 - symbol: Au # 142 coordinates: [ 0.728364275000000, 0.228364275000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 137 - symbol: Au # 143 coordinates: [ 0.228364275000000, 0.728364275000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 137 - symbol: Au # 144 coordinates: [ 0.728364275000000, 0.728364275000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 137born_effective_charge:- # 1 (P) - [ -0.336181500000000, -0.328004000000000, 0.000000000000000 ] - [ 0.328004000000000, -0.336181500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.764682390000000 ]- # 2 (P) - [ 0.112291190000000, -0.006205070000000, -0.020352650000000 ] - [ -0.006205070000000, 0.105126190000000, -0.035251820000000 ] - [ 0.005617930000000, 0.009730550000000, -0.510350180000000 ]- # 3 (P) - [ 0.101543691747739, -0.000000001015762, -0.040705296616652 ] - [ -0.000000001002354, 0.115873688252261, 0.000000001953377 ] - [ 0.011235868501899, 0.000000004908574, -0.510350180000000 ]- # 4 (P) - [ 0.112291188252261, 0.006205070995649, 0.020352646616652 ] - [ 0.006205071022466, 0.105126191747739, -0.035251821953377 ] - [ -0.005617938501899, 0.009730545091426, -0.510350180000000 ]- # 5 (P) - [ 0.112291188252261, 0.006205070995649, -0.020352646616652 ] - [ 0.006205071022466, 0.105126191747739, 0.035251821953377 ] - [ 0.005617938501899, -0.009730545091426, -0.510350180000000 ]- # 6 (P) - [ 0.101543691747739, -0.000000001015762, 0.040705296616652 ] - [ -0.000000001002354, 0.115873688252261, -0.000000001953377 ] - [ -0.011235868501899, -0.000000004908574, -0.510350180000000 ]- # 7 (P) - [ 0.112291190000000, -0.006205070000000, 0.020352650000000 ] - [ -0.006205070000000, 0.105126190000000, 0.035251820000000 ] - [ -0.005617930000000, -0.009730550000000, -0.510350180000000 ]- # 8 (P) - [ -0.336181500306910, 0.328003999468417, 0.000000000000000 ] - [ -0.328004000531583, -0.336181499693090, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.764682390000000 ]- # 9 (P) - [ -0.336181499693090, 0.328003999468417, 0.000000000000000 ] - [ -0.328004000531583, -0.336181500306910, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.764682390000000 ]- # 10 (P) - [ -0.336181500306910, -0.328003999468417, 0.000000000000000 ] - [ 0.328004000531583, -0.336181499693090, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.764682390000000 ]- # 11 (I) - [ -2.340300880000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.340300880000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.248376730000000 ]- # 12 (Au) - [ 1.034382140000000, -0.103958370000000, 0.000000000000000 ] - [ 0.103958360000000, 1.034382140000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.519698850000000 ]- # 13 (Au) - [ -0.853096360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.853096360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.229436030000000 ]- # 14 (Au) - [ 1.034382144427400, 0.103958362331519, 0.000000000000000 ] - [ -0.103958367668481, 1.034382135572600, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.519698850000000 ]- # 15 (Au) - [ -0.853096360000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.853096360000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.229436030000000 ]- # 16 (Au) - 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