# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/0e335ea9-e1e5-4310-8a71-7929060f341b/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 [First-principles lattice thermal conductivity calculation for YZnAsO / P4/nmm (129) / materials id 546011](https://mdr.nims.go.jp/datasets/b9d3aae2-51b1-481e-8d42-4317e3371acd) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Zn # 113 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 114 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 115 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 116 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 117 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 118 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 119 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 120 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 121 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 122 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 123 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 124 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 125 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 126 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 127 coordinates: [ 0.166666666666667, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 128 coordinates: [ 0.500000000000000, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 129 coordinates: [ 0.833333333333333, 0.166666666666667, 0.250000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 133 coordinates: [ 0.166666666666667, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 134 coordinates: [ 0.500000000000000, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 135 coordinates: [ 0.833333333333333, 0.833333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 136 coordinates: [ 0.166666666666667, 0.166666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 137 coordinates: [ 0.500000000000000, 0.166666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 138 coordinates: [ 0.833333333333333, 0.166666666666667, 0.750000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 139 coordinates: [ 0.166666666666667, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 141 coordinates: [ 0.833333333333333, 0.500000000000000, 0.750000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 142 coordinates: [ 0.166666666666667, 0.833333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 143 coordinates: [ 0.500000000000000, 0.833333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 127 - symbol: Zn # 144 coordinates: [ 0.833333333333333, 0.833333333333333, 0.750000000000000 ] mass: 65.380000 reduced_to: 127nac: born_effective_charge: - # 1 (Y) - [ 4.938792717500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.938792717500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.934814112500000 ] - # 2 (Y) - [ 4.938792717500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.938792717500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.934814112500000 ] - 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[ 2858, 1985 ] - [ 3338, 1986 ] - [ 3739, 2355 ] - [ 3883, 2356 ] - [ 3740, 2611 ] - [ 3884, 2612 ] - [ 4225, 3097 ] - [ 4705, 3098 ] - [ 4226, 3577 ] - [ 4706, 3578 ] - [ 5075, 3811 ] - [ 5331, 3812 ] - [ 5076, 3955 ] - [ 5332, 3956 ]