# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/16bc5292-1a99-4b35-9ac4-4beec09e86fb/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 TeBr2 / P4_2/mnm (136) / materials id 867355](https://mdr.nims.go.jp/datasets/3389334b-d540-41eb-8e0c-0b9bee42c62d) ## 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_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 5 ]primitive_cell: lattice: - [ 8.072329790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.072329790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.842842280000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: Br # 3 coordinates: [ 0.324837530000000, 0.324837530000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.675162470000000, 0.675162470000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 5 coordinates: [ 0.824837530000000, 0.175162470000000, 0.500000000000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.175162470000000, 0.824837530000000, 0.500000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.123879973441967, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.123879973441967, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.260224054784783 ] # c*unit_cell: lattice: - [ 8.072329790000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.072329790000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.842842280000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.324837530000000, 0.324837530000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.675162470000000, 0.675162470000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.824837530000000, 0.175162470000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.175162470000000, 0.824837530000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 6supercell: lattice: - [ 16.144659579999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.144659579999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.214211400000000 ] # c points: - symbol: Te # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.200000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.200000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.200000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.400000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 10 coordinates: [ 0.500000000000000, 0.000000000000000, 0.400000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.400000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.400000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.600000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.600000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.600000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.600000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.800000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.800000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.800000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.800000000000000 ] mass: 127.600000 reduced_to: 1 - symbol: Te # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.100000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.100000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.100000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.100000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.300000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.300000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.300000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.300000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 33 coordinates: [ 0.250000000000000, 0.250000000000000, 0.700000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 34 coordinates: [ 0.750000000000000, 0.250000000000000, 0.700000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 35 coordinates: [ 0.250000000000000, 0.750000000000000, 0.700000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 36 coordinates: [ 0.750000000000000, 0.750000000000000, 0.700000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 37 coordinates: [ 0.250000000000000, 0.250000000000000, 0.900000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 38 coordinates: [ 0.750000000000000, 0.250000000000000, 0.900000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 39 coordinates: [ 0.250000000000000, 0.750000000000000, 0.900000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Te # 40 coordinates: [ 0.750000000000000, 0.750000000000000, 0.900000000000000 ] mass: 127.600000 reduced_to: 21 - symbol: Br # 41 coordinates: [ 0.162418765000000, 0.162418765000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 42 coordinates: [ 0.662418765000000, 0.162418765000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 43 coordinates: [ 0.162418765000000, 0.662418765000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 41 - symbol: Br # 44 coordinates: [ 0.662418765000000, 0.662418765000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 41 - 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symbol: Br # 108 coordinates: [ 0.587581235000000, 0.912418765000000, 0.300000000000000 ] mass: 79.904000 reduced_to: 101 - symbol: Br # 109 coordinates: [ 0.087581235000000, 0.412418765000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 101 - symbol: Br # 110 coordinates: [ 0.587581235000000, 0.412418765000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 101 - symbol: Br # 111 coordinates: [ 0.087581235000000, 0.912418765000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 101 - symbol: Br # 112 coordinates: [ 0.587581235000000, 0.912418765000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 101 - symbol: Br # 113 coordinates: [ 0.087581235000000, 0.412418765000000, 0.700000000000000 ] mass: 79.904000 reduced_to: 101 - symbol: Br # 114 coordinates: [ 0.587581235000000, 0.412418765000000, 0.700000000000000 ] mass: 79.904000 reduced_to: 101 - symbol: Br # 115 coordinates: [ 0.087581235000000, 0.912418765000000, 0.700000000000000 ] mass: 79.904000 reduced_to: 101 - symbol: Br # 116 coordinates: [ 0.587581235000000, 0.912418765000000, 0.700000000000000 ] mass: 79.904000 reduced_to: 101 - 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