# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4f9b00dd-0fe5-42e8-b1a7-da14c2fcbaec/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 Tl2Te3 / Cc (9) / materials id 680731](https://mdr.nims.go.jp/datasets/8915b04d-bd18-4d0b-8c75-cd090b8e8476) ## 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: "Cc" number: 9 Hall_symbol: "C -2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Te # 9 coordinates: [ 0.045101360000000, 0.140269960000000, 0.766716730000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.705763290000000, 0.389521450000000, 0.095214040000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.085309190616293, -0.148903681457097, 0.054598615000384 ] # a* - [ 0.085309190616293, 0.148903681457097, 0.054598615000384 ] # b* - [ -0.001454381494801, 0.000000000000000, 0.117975934415742 ] # c*unit_cell: lattice: - [ 11.630304660000000, 0.000000000000000, 0.143375850000000 ] # a - [ 0.000000000000000, 6.715750680000000, 0.000000000000000 ] # b - [ -5.382441170000000, 0.000000000000000, 8.409951420000001 ] # c points: - symbol: Tl # 1 coordinates: [ 0.338995910000000, 0.917763980000000, 0.694687060000000 ] mass: 204.383300 reduced_to: 1 - symbol: Tl # 2 coordinates: [ 0.264759350000000, 0.505056380000000, 0.953989370000000 ] mass: 204.383300 reduced_to: 2 - symbol: Tl # 3 coordinates: [ 0.264759350000000, 0.494943620000000, 0.453989370000000 ] mass: 204.383300 reduced_to: 3 - 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