# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/be174c20-5bbb-46ba-9894-d33fa1ecbf50/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 BaHfN2 / P4/nmm (129) / materials id 10322](https://mdr.nims.go.jp/datasets/9757295c-d2a5-4670-8e78-7a826e058849) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.103753350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.103753350000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.243679362454861, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.119370821800401 ] # c*unit_cell: lattice: - [ 4.103753350000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.103753350000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.377256559999999 ] # c points: - symbol: N # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.821046540000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.178953460000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 14.006700 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.152063960000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.847936040000000 ] mass: 137.327000 reduced_to: 6 - 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symbol: N # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 14.006700 reduced_to: 55 - symbol: N # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 14.006700 reduced_to: 55 - symbol: Ba # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.076031980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.076031980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.076031980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.076031980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.076031980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.076031980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.076031980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.076031980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.076031980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.576031980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.576031980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.576031980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.576031980000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.576031980000000 ] mass: 137.327000 reduced_to: 73 - 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symbol: Ba # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.423968020000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.423968020000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.423968020000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.423968020000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.923968020000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.923968020000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.923968020000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.923968020000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.923968020000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.923968020000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.923968020000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.923968020000000 ] mass: 137.327000 reduced_to: 91 - symbol: Ba # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.923968020000000 ] mass: 137.327000 reduced_to: 91 - symbol: Hf # 109 coordinates: [ 0.000000000000000, 0.166666666666667, 0.207513375000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 110 coordinates: [ 0.333333333333333, 0.166666666666667, 0.207513375000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 111 coordinates: [ 0.666666666666667, 0.166666666666667, 0.207513375000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.207513375000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.207513375000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.207513375000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 115 coordinates: [ 0.000000000000000, 0.833333333333333, 0.207513375000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 116 coordinates: [ 0.333333333333333, 0.833333333333333, 0.207513375000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 117 coordinates: [ 0.666666666666667, 0.833333333333333, 0.207513375000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 118 coordinates: [ 0.000000000000000, 0.166666666666667, 0.707513375000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 119 coordinates: [ 0.333333333333333, 0.166666666666667, 0.707513375000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 120 coordinates: [ 0.666666666666667, 0.166666666666667, 0.707513375000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 121 coordinates: [ 0.000000000000000, 0.500000000000000, 0.707513375000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 122 coordinates: [ 0.333333333333333, 0.500000000000000, 0.707513375000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 123 coordinates: [ 0.666666666666667, 0.500000000000000, 0.707513375000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 124 coordinates: [ 0.000000000000000, 0.833333333333333, 0.707513375000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 125 coordinates: [ 0.333333333333333, 0.833333333333333, 0.707513375000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 126 coordinates: [ 0.666666666666667, 0.833333333333333, 0.707513375000000 ] mass: 178.490000 reduced_to: 109 - symbol: Hf # 127 coordinates: [ 0.166666666666667, 0.000000000000000, 0.292486625000000 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 128 coordinates: [ 0.500000000000000, 0.000000000000000, 0.292486625000000 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 129 coordinates: [ 0.833333333333333, 0.000000000000000, 0.292486625000000 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 130 coordinates: [ 0.166666666666667, 0.333333333333333, 0.292486625000000 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 131 coordinates: [ 0.500000000000000, 0.333333333333333, 0.292486625000000 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 132 coordinates: [ 0.833333333333333, 0.333333333333333, 0.292486625000000 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 133 coordinates: [ 0.166666666666667, 0.666666666666667, 0.292486625000000 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 134 coordinates: [ 0.500000000000000, 0.666666666666667, 0.292486625000000 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 135 coordinates: [ 0.833333333333333, 0.666666666666667, 0.292486625000000 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 136 coordinates: [ 0.166666666666667, 0.000000000000000, 0.792486625000000 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 137 coordinates: [ 0.500000000000000, 0.000000000000000, 0.792486625000000 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 138 coordinates: [ 0.833333333333333, 0.000000000000000, 0.792486625000000 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 139 coordinates: [ 0.166666666666667, 0.333333333333333, 0.792486625000000 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 140 coordinates: [ 0.500000000000000, 0.333333333333333, 0.792486625000000 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 141 coordinates: [ 0.833333333333333, 0.333333333333333, 0.792486625000000 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 142 coordinates: [ 0.166666666666667, 0.666666666666667, 0.792486625000000 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 143 coordinates: [ 0.500000000000000, 0.666666666666667, 0.792486625000000 ] mass: 178.490000 reduced_to: 127 - symbol: Hf # 144 coordinates: [ 0.833333333333333, 0.666666666666667, 0.792486625000000 ] mass: 178.490000 reduced_to: 127born_effective_charge:- # 1 (N) - [ -2.803141190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.803141190000000, 0.000000000000000 ] - 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