# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8c13c75c-6b62-40f7-a56b-342a3b7d5197/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 RbTe / P-62m (189) / materials id 9064](https://mdr.nims.go.jp/datasets/98133e0b-c61e-4db8-9add-12f30c1b2afd) ## 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, 3 ]primitive_cell: lattice: - [ 10.061761680000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.030880840000000, 8.713741230000000, 0.000000000000000 ] # b - 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symbol: Te # 106 coordinates: [ 0.666666665000000, 0.333333335000000, 0.916670280000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 107 coordinates: [ 0.166666665000000, 0.833333335000000, 0.916670280000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 108 coordinates: [ 0.666666665000000, 0.833333335000000, 0.916670280000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 109 coordinates: [ 0.166666665000000, 0.333333335000000, 0.083329720000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 110 coordinates: [ 0.666666665000000, 0.333333335000000, 0.083329720000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 111 coordinates: [ 0.166666665000000, 0.833333335000000, 0.083329720000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 112 coordinates: [ 0.666666665000000, 0.833333335000000, 0.083329720000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 113 coordinates: [ 0.166666665000000, 0.333333335000000, 0.416663053333333 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 114 coordinates: [ 0.666666665000000, 0.333333335000000, 0.416663053333333 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 115 coordinates: [ 0.166666665000000, 0.833333335000000, 0.416663053333333 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 116 coordinates: [ 0.666666665000000, 0.833333335000000, 0.416663053333333 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 117 coordinates: [ 0.166666665000000, 0.333333335000000, 0.749996386666667 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 118 coordinates: [ 0.666666665000000, 0.333333335000000, 0.749996386666667 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 119 coordinates: [ 0.166666665000000, 0.833333335000000, 0.749996386666667 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 120 coordinates: [ 0.666666665000000, 0.833333335000000, 0.749996386666667 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 121 coordinates: [ 0.333333335000000, 0.166666665000000, 0.083329720000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 122 coordinates: [ 0.833333335000000, 0.166666665000000, 0.083329720000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 123 coordinates: [ 0.333333335000000, 0.666666665000000, 0.083329720000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 124 coordinates: [ 0.833333335000000, 0.666666665000000, 0.083329720000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 125 coordinates: [ 0.333333335000000, 0.166666665000000, 0.416663053333333 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 126 coordinates: [ 0.833333335000000, 0.166666665000000, 0.416663053333333 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 127 coordinates: [ 0.333333335000000, 0.666666665000000, 0.416663053333333 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 128 coordinates: [ 0.833333335000000, 0.666666665000000, 0.416663053333333 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 129 coordinates: [ 0.333333335000000, 0.166666665000000, 0.749996386666667 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 130 coordinates: [ 0.833333335000000, 0.166666665000000, 0.749996386666667 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 131 coordinates: [ 0.333333335000000, 0.666666665000000, 0.749996386666667 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 132 coordinates: [ 0.833333335000000, 0.666666665000000, 0.749996386666667 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 133 coordinates: [ 0.333333335000000, 0.166666665000000, 0.250003613333333 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 134 coordinates: [ 0.833333335000000, 0.166666665000000, 0.250003613333333 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 135 coordinates: [ 0.333333335000000, 0.666666665000000, 0.250003613333333 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 136 coordinates: [ 0.833333335000000, 0.666666665000000, 0.250003613333333 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 137 coordinates: [ 0.333333335000000, 0.166666665000000, 0.583336946666667 ] mass: 127.600000 reduced_to: 133 - symbol: Te # 138 coordinates: [ 0.833333335000000, 0.166666665000000, 0.583336946666667 ] mass: 127.600000 reduced_to: 133 - 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