# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fa37b4df-a929-4f35-973d-bca1bd1f1015/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 KNaTe / Pnma (62) / materials id 8755](https://mdr.nims.go.jp/datasets/a92fdc41-38be-4aab-bcbf-3697df52e824) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.507158940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.094568900000000, 0.000000000000000 ] # b - 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symbol: Te # 10 coordinates: [ 0.276762050000000, 0.250000000000000, 0.107863470000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.723237950000000, 0.750000000000000, 0.892136530000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.223237950000000, 0.750000000000000, 0.607863470000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.117548056531315, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.196287462124617, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.108087213739607 ] # c*unit_cell: lattice: - [ 8.507158940000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.094568900000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.251788120000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.646398460000000, 0.250000000000000, 0.073009720000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.146398460000000, 0.250000000000000, 0.426990280000000 ] mass: 22.989769 reduced_to: 2 - 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symbol: Te # 97 coordinates: [ 0.388381025000000, 0.083333333333333, 0.196068265000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 98 coordinates: [ 0.888381025000000, 0.083333333333333, 0.196068265000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 99 coordinates: [ 0.388381025000000, 0.416666666666667, 0.196068265000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 100 coordinates: [ 0.888381025000000, 0.416666666666667, 0.196068265000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 101 coordinates: [ 0.388381025000000, 0.750000000000000, 0.196068265000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 102 coordinates: [ 0.888381025000000, 0.750000000000000, 0.196068265000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 103 coordinates: [ 0.388381025000000, 0.083333333333333, 0.696068265000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 104 coordinates: [ 0.888381025000000, 0.083333333333333, 0.696068265000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 105 coordinates: [ 0.388381025000000, 0.416666666666667, 0.696068265000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 106 coordinates: [ 0.888381025000000, 0.416666666666667, 0.696068265000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 107 coordinates: [ 0.388381025000000, 0.750000000000000, 0.696068265000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 108 coordinates: [ 0.888381025000000, 0.750000000000000, 0.696068265000000 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 109 coordinates: [ 0.138381025000000, 0.083333333333333, 0.053931735000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 110 coordinates: [ 0.638381025000000, 0.083333333333333, 0.053931735000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 111 coordinates: [ 0.138381025000000, 0.416666666666667, 0.053931735000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 112 coordinates: [ 0.638381025000000, 0.416666666666667, 0.053931735000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 113 coordinates: [ 0.138381025000000, 0.750000000000000, 0.053931735000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 114 coordinates: [ 0.638381025000000, 0.750000000000000, 0.053931735000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 115 coordinates: [ 0.138381025000000, 0.083333333333333, 0.553931735000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 116 coordinates: [ 0.638381025000000, 0.083333333333333, 0.553931735000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 117 coordinates: [ 0.138381025000000, 0.416666666666667, 0.553931735000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 118 coordinates: [ 0.638381025000000, 0.416666666666667, 0.553931735000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 119 coordinates: [ 0.138381025000000, 0.750000000000000, 0.553931735000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 120 coordinates: [ 0.638381025000000, 0.750000000000000, 0.553931735000000 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 121 coordinates: [ 0.361618975000000, 0.250000000000000, 0.446068265000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 122 coordinates: [ 0.861618975000000, 0.250000000000000, 0.446068265000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 123 coordinates: [ 0.361618975000000, 0.583333333333333, 0.446068265000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 124 coordinates: [ 0.861618975000000, 0.583333333333333, 0.446068265000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 125 coordinates: [ 0.361618975000000, 0.916666666666667, 0.446068265000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 126 coordinates: [ 0.861618975000000, 0.916666666666667, 0.446068265000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 127 coordinates: [ 0.361618975000000, 0.250000000000000, 0.946068265000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 128 coordinates: [ 0.861618975000000, 0.250000000000000, 0.946068265000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 129 coordinates: [ 0.361618975000000, 0.583333333333333, 0.946068265000000 ] mass: 127.600000 reduced_to: 121 - symbol: Te # 130 coordinates: [ 0.861618975000000, 0.583333333333333, 0.946068265000000 ] mass: 127.600000 reduced_to: 121 - 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