# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f782d85b-bfa1-448c-b9a5-9e58dc5f3122/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 Tl5Se2I / I4/mcm (140) / materials id 23488](https://mdr.nims.go.jp/datasets/0c8927c3-b55e-48ba-8d96-075e78f20031) ## 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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[ 0.117077591764328, 0.117077591764328, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.541344120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.541344120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.461386370000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.660708530000000, 0.160708530000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.160708530000000, 0.339291470000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.839291470000000, 0.660708530000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.339291470000000, 0.839291470000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.160708530000000, 0.660708530000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.660708530000000, 0.839291470000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 2 - 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