# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/82b4455d-3f08-4bbb-816c-2b53784a8f42/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 AlTlSe2 / I4/mcm (140) / materials id 9579](https://mdr.nims.go.jp/datasets/10d475c5-dd3c-4f4c-b487-d0922db68b7b) ## 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, 2 ]primitive_cell: lattice: - [ -3.985578420000000, 3.985578420000000, 3.162600390000000 ] # a - [ 3.985578420000000, -3.985578420000000, 3.162600390000000 ] # b - [ 3.985578420000000, 3.985578420000000, -3.162600390000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Al # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 26.981539 - symbol: Se # 3 coordinates: [ 0.162725940000000, 0.337274060000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.337274060000000, 0.837274060000000, 0.174548120000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.837274060000000, 0.662725940000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.662725940000000, 0.162725940000000, 0.825451880000000 ] mass: 78.960000 - symbol: Tl # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 204.383300 - symbol: Tl # 8 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 204.383300 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.125452305113595, 0.158097748163498 ] # a* - [ 0.125452305113595, 0.000000000000000, 0.158097748163498 ] # b* - [ 0.125452305113595, 0.125452305113595, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.971156840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.971156840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.325200780000000 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Al # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 26.981539 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.837274060000000, 0.662725940000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 5 - 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symbol: Tl # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 204.383300 reduced_to: 13 - symbol: Tl # 16 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 204.383300 reduced_to: 14supercell: lattice: - [ 15.942313680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.942313680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.650401560000001 ] # c points: - symbol: Al # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.375000000000000 ] mass: 26.981539 reduced_to: 1 - symbol: Al # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.875000000000000 ] mass: 26.981539 reduced_to: 1 - 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