# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0d02f133-0080-4bbe-bac8-6ab6fc70d5d2/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 TlSn2Br5 / I4/mcm (140) / materials id 568244](https://mdr.nims.go.jp/datasets/9701ce7c-c6ac-46f1-8391-03ee0afd9536) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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, 1 ]primitive_cell: lattice: - 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[ 0.123415129746585, 0.123415129746585, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.102734260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.102734260000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.214642789999999 ] # c points: - symbol: Tl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 2 - symbol: Sn # 5 coordinates: [ 0.163510560000000, 0.336489440000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 5 - symbol: Sn # 6 coordinates: [ 0.336489440000000, 0.836489440000000, 0.500000000000000 ] mass: 118.710000 reduced_to: 6 - 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