# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8b96ab3f-543f-48b2-b8f6-d7e810c8f4de/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 KInTe2 / I4/mcm (140) / materials id 19851](https://mdr.nims.go.jp/datasets/69793c43-7a2a-4191-b25b-801a6df51178) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Te # 96 coordinates: [ 0.839200090000000, 0.910799910000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 97 coordinates: [ 0.160799910000000, 0.089200090000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 98 coordinates: [ 0.660799910000000, 0.089200090000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 99 coordinates: [ 0.160799910000000, 0.589200090000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 100 coordinates: [ 0.660799910000000, 0.589200090000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 101 coordinates: [ 0.160799910000000, 0.089200090000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 102 coordinates: [ 0.660799910000000, 0.089200090000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 103 coordinates: [ 0.160799910000000, 0.589200090000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 104 coordinates: [ 0.660799910000000, 0.589200090000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 105 coordinates: [ 0.089200090000000, 0.339200090000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 106 coordinates: [ 0.589200090000000, 0.339200090000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 107 coordinates: [ 0.089200090000000, 0.839200090000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 108 coordinates: [ 0.589200090000000, 0.839200090000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 109 coordinates: [ 0.089200090000000, 0.339200090000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 110 coordinates: [ 0.589200090000000, 0.339200090000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 111 coordinates: [ 0.089200090000000, 0.839200090000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 112 coordinates: [ 0.589200090000000, 0.839200090000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 113 coordinates: [ 0.160799910000000, 0.410799910000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 114 coordinates: [ 0.660799910000000, 0.410799910000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 115 coordinates: [ 0.160799910000000, 0.910799910000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 116 coordinates: [ 0.660799910000000, 0.910799910000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 117 coordinates: [ 0.160799910000000, 0.410799910000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 118 coordinates: [ 0.660799910000000, 0.410799910000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 119 coordinates: [ 0.160799910000000, 0.910799910000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 120 coordinates: [ 0.660799910000000, 0.910799910000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 121 coordinates: [ 0.089200090000000, 0.160799910000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 122 coordinates: [ 0.589200090000000, 0.160799910000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 123 coordinates: [ 0.089200090000000, 0.660799910000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 124 coordinates: [ 0.589200090000000, 0.660799910000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 125 coordinates: [ 0.089200090000000, 0.160799910000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 126 coordinates: [ 0.589200090000000, 0.160799910000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 127 coordinates: [ 0.089200090000000, 0.660799910000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 128 coordinates: [ 0.589200090000000, 0.660799910000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 89born_effective_charge:- # 1 (K) - [ 1.426444050000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 1.426444050000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.065151040000000 ]- # 2 (K) - [ 1.426444050000000, -0.000000000000000, -0.000000000000000 ] - 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