# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7eb07260-4bb2-4075-96ea-848a16f74a40/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 / Pbam (55) / materials id 8360](https://mdr.nims.go.jp/datasets/bb67cabf-1f14-4430-80db-1c7267759105) ## 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: "Pbam" number: 55 Hall_symbol: "-P 2 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.729321990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.961626710000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.874669240000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.673216470000000, 0.866187240000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 2 coordinates: [ 0.326783530000000, 0.133812760000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 3 coordinates: [ 0.173216470000000, 0.633812760000000, 0.500000000000000 ] mass: 85.467800 - symbol: Rb # 4 coordinates: [ 0.826783530000000, 0.366187240000000, 0.500000000000000 ] mass: 85.467800 - symbol: Te # 5 coordinates: [ 0.144117520000000, 0.894249790000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.855882480000000, 0.105750210000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.644117520000000, 0.605750210000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.355882480000000, 0.394249790000000, 0.000000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.174540722575098, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.091227335728166, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.205142123653091 ] # c*unit_cell: lattice: - [ 5.729321990000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.961626710000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.874669240000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.673216470000000, 0.866187240000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.326783530000000, 0.133812760000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.173216470000000, 0.633812760000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 3 - symbol: Rb # 4 coordinates: [ 0.826783530000000, 0.366187240000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 4 - symbol: Te # 5 coordinates: [ 0.144117520000000, 0.894249790000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 5 - symbol: Te # 6 coordinates: [ 0.855882480000000, 0.105750210000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 6 - symbol: Te # 7 coordinates: [ 0.644117520000000, 0.605750210000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 7 - symbol: Te # 8 coordinates: [ 0.355882480000000, 0.394249790000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 8supercell: lattice: - [ 17.187965970000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 21.923253420000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.624007720000002 ] # c points: - symbol: Rb # 1 coordinates: [ 0.224405490000000, 0.433093620000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.557738823333333, 0.433093620000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.891072156666667, 0.433093620000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.224405490000000, 0.933093620000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.557738823333333, 0.933093620000000, 0.166666666666667 ] mass: 85.467800 reduced_to: 1 - 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symbol: Te # 105 coordinates: [ 0.951960826666667, 0.052875105000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 106 coordinates: [ 0.285294160000000, 0.552875105000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 107 coordinates: [ 0.618627493333333, 0.552875105000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 108 coordinates: [ 0.951960826666667, 0.552875105000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 91 - symbol: Te # 109 coordinates: [ 0.214705840000000, 0.302875105000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 110 coordinates: [ 0.548039173333333, 0.302875105000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 111 coordinates: [ 0.881372506666667, 0.302875105000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 112 coordinates: [ 0.214705840000000, 0.802875105000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 113 coordinates: [ 0.548039173333333, 0.802875105000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 114 coordinates: [ 0.881372506666667, 0.802875105000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 115 coordinates: [ 0.214705840000000, 0.302875105000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 116 coordinates: [ 0.548039173333333, 0.302875105000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 117 coordinates: [ 0.881372506666667, 0.302875105000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 118 coordinates: [ 0.214705840000000, 0.802875105000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 119 coordinates: [ 0.548039173333333, 0.802875105000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 120 coordinates: [ 0.881372506666667, 0.802875105000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 121 coordinates: [ 0.214705840000000, 0.302875105000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 122 coordinates: [ 0.548039173333333, 0.302875105000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 123 coordinates: [ 0.881372506666667, 0.302875105000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 124 coordinates: [ 0.214705840000000, 0.802875105000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 125 coordinates: [ 0.548039173333333, 0.802875105000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 126 coordinates: [ 0.881372506666667, 0.802875105000000, 0.666666666666667 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 127 coordinates: [ 0.118627493333333, 0.197124895000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 128 coordinates: [ 0.451960826666667, 0.197124895000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 129 coordinates: [ 0.785294160000000, 0.197124895000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 130 coordinates: [ 0.118627493333333, 0.697124895000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 131 coordinates: [ 0.451960826666667, 0.697124895000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 132 coordinates: [ 0.785294160000000, 0.697124895000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 133 coordinates: [ 0.118627493333333, 0.197124895000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 134 coordinates: [ 0.451960826666667, 0.197124895000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 135 coordinates: [ 0.785294160000000, 0.197124895000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 136 coordinates: [ 0.118627493333333, 0.697124895000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 127 - symbol: Te # 137 coordinates: [ 0.451960826666667, 0.697124895000000, 0.333333333333333 ] mass: 127.600000 reduced_to: 127 - 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