# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7e6024b8-5ccc-4ebb-9ad0-54aa34fac0ce/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 BaZrN2 / P4/nmm (129) / materials id 3104](https://mdr.nims.go.jp/datasets/4461891e-671d-44c3-812e-313b10afc6b8) ## 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: - [ 4.142389820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.142389820000000, 0.000000000000000 ] # b - 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[ 0.000000000000000, 0.241406541502171, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.119223622352385 ] # c*unit_cell: lattice: - [ 4.142389820000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.142389820000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.387599540000000 ] # c points: - symbol: N # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.824459620000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.175540380000000 ] 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: Zr # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.412837520000000 ] mass: 91.224000 reduced_to: 5 - symbol: Zr # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.587162480000000 ] mass: 91.224000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.152802800000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.847197200000000 ] mass: 137.327000 reduced_to: 8supercell: lattice: - [ 12.427169460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.427169460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.775199080000000 ] # c points: - symbol: N # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.412229810000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.412229810000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.412229810000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.166666666666667, 0.333333333333333, 0.412229810000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.500000000000000, 0.333333333333333, 0.412229810000000 ] mass: 14.006700 reduced_to: 1 - 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symbol: Zr # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.793581240000000 ] mass: 91.224000 reduced_to: 91 - symbol: Zr # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.793581240000000 ] mass: 91.224000 reduced_to: 91 - symbol: Zr # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.793581240000000 ] mass: 91.224000 reduced_to: 91 - symbol: Zr # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.793581240000000 ] mass: 91.224000 reduced_to: 91 - symbol: Ba # 109 coordinates: [ 0.166666666666667, 0.000000000000000, 0.076401400000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.076401400000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.833333333333333, 0.000000000000000, 0.076401400000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.166666666666667, 0.333333333333333, 0.076401400000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.500000000000000, 0.333333333333333, 0.076401400000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 114 coordinates: [ 0.833333333333333, 0.333333333333333, 0.076401400000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 115 coordinates: [ 0.166666666666667, 0.666666666666667, 0.076401400000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 116 coordinates: [ 0.500000000000000, 0.666666666666667, 0.076401400000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 117 coordinates: [ 0.833333333333333, 0.666666666666667, 0.076401400000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 118 coordinates: [ 0.166666666666667, 0.000000000000000, 0.576401400000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 119 coordinates: [ 0.500000000000000, 0.000000000000000, 0.576401400000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 120 coordinates: [ 0.833333333333333, 0.000000000000000, 0.576401400000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 121 coordinates: [ 0.166666666666667, 0.333333333333333, 0.576401400000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 122 coordinates: [ 0.500000000000000, 0.333333333333333, 0.576401400000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 123 coordinates: [ 0.833333333333333, 0.333333333333333, 0.576401400000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 124 coordinates: [ 0.166666666666667, 0.666666666666667, 0.576401400000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 125 coordinates: [ 0.500000000000000, 0.666666666666667, 0.576401400000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 126 coordinates: [ 0.833333333333333, 0.666666666666667, 0.576401400000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 127 coordinates: [ 0.000000000000000, 0.166666666666667, 0.423598600000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 128 coordinates: [ 0.333333333333333, 0.166666666666667, 0.423598600000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 129 coordinates: [ 0.666666666666667, 0.166666666666667, 0.423598600000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 130 coordinates: [ 0.000000000000000, 0.500000000000000, 0.423598600000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 131 coordinates: [ 0.333333333333333, 0.500000000000000, 0.423598600000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 132 coordinates: [ 0.666666666666667, 0.500000000000000, 0.423598600000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 133 coordinates: [ 0.000000000000000, 0.833333333333333, 0.423598600000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 134 coordinates: [ 0.333333333333333, 0.833333333333333, 0.423598600000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 135 coordinates: [ 0.666666666666667, 0.833333333333333, 0.423598600000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 136 coordinates: [ 0.000000000000000, 0.166666666666667, 0.923598600000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 137 coordinates: [ 0.333333333333333, 0.166666666666667, 0.923598600000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 138 coordinates: [ 0.666666666666667, 0.166666666666667, 0.923598600000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 139 coordinates: [ 0.000000000000000, 0.500000000000000, 0.923598600000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 140 coordinates: [ 0.333333333333333, 0.500000000000000, 0.923598600000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 141 coordinates: [ 0.666666666666667, 0.500000000000000, 0.923598600000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 142 coordinates: [ 0.000000000000000, 0.833333333333333, 0.923598600000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 143 coordinates: [ 0.333333333333333, 0.833333333333333, 0.923598600000000 ] mass: 137.327000 reduced_to: 127 - symbol: Ba # 144 coordinates: [ 0.666666666666667, 0.833333333333333, 0.923598600000000 ] mass: 137.327000 reduced_to: 127born_effective_charge:- # 1 (N) - [ -2.812342540000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.812342540000000, 0.000000000000000 ] - 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