# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d0ab3f57-cfb9-493d-b81e-1a3ab8ef6f49/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 YZnAsO / P4/nmm (129) / materials id 546011](https://mdr.nims.go.jp/datasets/911aadd3-68f6-489a-8e0a-510d9cd4ae5b) ## 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: - [ 3.910206240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.910206240000000, 0.000000000000000 ] # b - 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symbol: Zn # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 7 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 8supercell: lattice: - [ 11.730618719999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.730618719999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.499340300000000 ] # c points: - symbol: Y # 1 coordinates: [ 0.000000000000000, 0.166666666666667, 0.438351325000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 2 coordinates: [ 0.333333333333333, 0.166666666666667, 0.438351325000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 3 coordinates: [ 0.666666666666667, 0.166666666666667, 0.438351325000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.438351325000000 ] mass: 88.905850 reduced_to: 1 - symbol: Y # 5 coordinates: [ 0.333333333333333, 0.500000000000000, 0.438351325000000 ] mass: 88.905850 reduced_to: 1 - 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symbol: As # 105 coordinates: [ 0.833333333333333, 0.333333333333333, 0.842296360000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 106 coordinates: [ 0.166666666666667, 0.666666666666667, 0.842296360000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 107 coordinates: [ 0.500000000000000, 0.666666666666667, 0.842296360000000 ] mass: 74.921600 reduced_to: 91 - symbol: As # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.842296360000000 ] mass: 74.921600 reduced_to: 91 - symbol: Zn # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 65.380000 reduced_to: 109 - symbol: Zn # 112 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 65.380000 reduced_to: 109 - 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: 127born_effective_charge:- # 1 (Y) - [ 4.938631160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.938631170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.938548030000000 ]- # 2 (Y) - [ 4.938631160000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.938631170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.938548030000000 ]- # 3 (O) - [ -2.940799100000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.940799100000000, 0.000000000000000 ] - 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