# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a9bfde65-5f76-4a1b-a4df-5ba7326d33bf/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 TiGeTe6 / C2/m (12) / materials id 574169](https://mdr.nims.go.jp/datasets/1e666345-f516-495a-81e4-db19fb1121ac) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"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, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.027223235000000, -1.944115625000000, -0.078007970000000 ] # a - [ 7.027223235000000, 1.944115625000000, -0.078007970000000 ] # b - [ -4.513202260000000, 0.000000000000000, 16.878412449999999 ] # c points: - symbol: Ti # 1 coordinates: [ 0.260690770000000, 0.260690770000000, 0.740046480000000 ] mass: 47.867000 - symbol: Ti # 2 coordinates: [ 0.739309230000000, 0.739309230000000, 0.259953520000000 ] mass: 47.867000 - symbol: Ge # 3 coordinates: [ 0.721896550000000, 0.721896550000000, 0.406087470000000 ] mass: 72.640000 - symbol: Ge # 4 coordinates: [ 0.278103450000000, 0.278103450000000, 0.593912530000000 ] mass: 72.640000 - symbol: Te # 5 coordinates: [ 0.087569380000000, 0.087569380000000, 0.255199860000000 ] mass: 127.600000 - symbol: Te # 6 coordinates: [ 0.842713070000000, 0.842713070000000, 0.982144080000000 ] mass: 127.600000 - symbol: Te # 7 coordinates: [ 0.589260130000000, 0.589260130000000, 0.116304660000000 ] mass: 127.600000 - symbol: Te # 8 coordinates: [ 0.375062740000000, 0.375062740000000, 0.348574150000000 ] mass: 127.600000 - symbol: Te # 9 coordinates: [ 0.912430620000000, 0.912430620000000, 0.744800140000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.410739870000000, 0.410739870000000, 0.883695340000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.157286930000000, 0.157286930000000, 0.017855920000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.878020580000000, 0.878020580000000, 0.539204280000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.121979420000000, 0.121979420000000, 0.460795720000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.681803480000000, 0.681803480000000, 0.821079130000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.318196520000000, 0.318196520000000, 0.178920870000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.624937260000000, 0.624937260000000, 0.651425850000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ 0.071363688605509, -0.257186349191551, 0.019082289975460 ] # a* - [ 0.071363688605509, 0.257186349191551, 0.019082289975460 ] # b* - [ 0.000659651670004, 0.000000000000000, 0.059423665844110 ] # c*unit_cell: lattice: - [ 14.054446470000000, 0.000000000000000, -0.156015940000000 ] # a - [ 0.000000000000000, 3.888231250000000, 0.000000000000000 ] # b - [ -4.513202260000000, 0.000000000000000, 16.878412449999999 ] # c points: - symbol: Ti # 1 coordinates: [ 0.260690770000000, 0.000000000000000, 0.740046480000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.739309230000000, 0.000000000000000, 0.259953520000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.760690770000000, 0.500000000000000, 0.740046480000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.239309230000000, 0.500000000000000, 0.259953520000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ge # 5 coordinates: [ 0.721896550000000, 0.000000000000000, 0.406087470000000 ] mass: 72.640000 reduced_to: 5 - symbol: Ge # 6 coordinates: [ 0.278103450000000, 0.000000000000000, 0.593912530000000 ] mass: 72.640000 reduced_to: 6 - 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symbol: Ti # 8 coordinates: [ 0.739309230000000, 0.750000000000000, 0.259953520000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 9 coordinates: [ 0.760690770000000, 0.125000000000000, 0.740046480000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 10 coordinates: [ 0.760690770000000, 0.375000000000000, 0.740046480000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 11 coordinates: [ 0.760690770000000, 0.625000000000000, 0.740046480000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 12 coordinates: [ 0.760690770000000, 0.875000000000000, 0.740046480000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 13 coordinates: [ 0.239309230000000, 0.125000000000000, 0.259953520000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 14 coordinates: [ 0.239309230000000, 0.375000000000000, 0.259953520000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 15 coordinates: [ 0.239309230000000, 0.625000000000000, 0.259953520000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 16 coordinates: [ 0.239309230000000, 0.875000000000000, 0.259953520000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ge # 17 coordinates: [ 0.721896550000000, 0.000000000000000, 0.406087470000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.721896550000000, 0.250000000000000, 0.406087470000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.721896550000000, 0.500000000000000, 0.406087470000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 20 coordinates: [ 0.721896550000000, 0.750000000000000, 0.406087470000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 21 coordinates: [ 0.278103450000000, 0.000000000000000, 0.593912530000000 ] mass: 72.640000 reduced_to: 21 - symbol: Ge # 22 coordinates: [ 0.278103450000000, 0.250000000000000, 0.593912530000000 ] mass: 72.640000 reduced_to: 21 - symbol: Ge # 23 coordinates: [ 0.278103450000000, 0.500000000000000, 0.593912530000000 ] mass: 72.640000 reduced_to: 21 - symbol: Ge # 24 coordinates: [ 0.278103450000000, 0.750000000000000, 0.593912530000000 ] mass: 72.640000 reduced_to: 21 - symbol: Ge # 25 coordinates: [ 0.221896550000000, 0.125000000000000, 0.406087470000000 ] mass: 72.640000 reduced_to: 17 - 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