# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e37de90d-688a-449e-a7eb-d3eff626ccf7/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 Ba(AgTe)2 / Pnma (62) / materials id 18501](https://mdr.nims.go.jp/datasets/a692b7ef-f7e7-4fdf-8877-5ff3d99d43b4) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 10.761200730000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.588699780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.642553019999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.061631920000000, 0.250000000000000, 0.454593210000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.938368080000000, 0.750000000000000, 0.545406790000000 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.438368080000000, 0.750000000000000, 0.954593210000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.561631920000000, 0.250000000000000, 0.045406790000000 ] mass: 107.868200 - symbol: Ag # 5 coordinates: [ 0.939574300000000, 0.750000000000000, 0.088894370000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.060425700000000, 0.250000000000000, 0.911105630000000 ] mass: 107.868200 - symbol: Ag # 7 coordinates: [ 0.439574300000000, 0.750000000000000, 0.411105630000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.560425700000000, 0.250000000000000, 0.588894370000000 ] mass: 107.868200 - symbol: Te # 9 coordinates: [ 0.819087160000000, 0.250000000000000, 0.018775330000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.180912840000000, 0.750000000000000, 0.981224670000000 ] mass: 127.600000 - symbol: Te # 11 coordinates: [ 0.680912840000000, 0.750000000000000, 0.518775330000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.319087160000000, 0.250000000000000, 0.481224670000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.528567150000000, 0.750000000000000, 0.186610410000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.471432850000000, 0.250000000000000, 0.813389590000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.028567150000000, 0.750000000000000, 0.313389590000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.971432850000000, 0.250000000000000, 0.686610410000000 ] mass: 127.600000 - symbol: Ba # 17 coordinates: [ 0.740946310000000, 0.750000000000000, 0.808377590000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.259053690000000, 0.250000000000000, 0.191622410000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.240946310000000, 0.750000000000000, 0.691622410000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.759053690000000, 0.250000000000000, 0.308377590000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.092926433126761, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.217926656339239, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.085891814130643 ] # c*unit_cell: lattice: - [ 10.761200730000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.588699780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.642553019999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.061631920000000, 0.250000000000000, 0.454593210000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.938368080000000, 0.750000000000000, 0.545406790000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.438368080000000, 0.750000000000000, 0.954593210000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.561631920000000, 0.250000000000000, 0.045406790000000 ] mass: 107.868200 reduced_to: 4 - 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symbol: Te # 14 coordinates: [ 0.471432850000000, 0.250000000000000, 0.813389590000000 ] mass: 127.600000 reduced_to: 14 - symbol: Te # 15 coordinates: [ 0.028567150000000, 0.750000000000000, 0.313389590000000 ] mass: 127.600000 reduced_to: 15 - symbol: Te # 16 coordinates: [ 0.971432850000000, 0.250000000000000, 0.686610410000000 ] mass: 127.600000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.740946310000000, 0.750000000000000, 0.808377590000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.259053690000000, 0.250000000000000, 0.191622410000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.240946310000000, 0.750000000000000, 0.691622410000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.759053690000000, 0.250000000000000, 0.308377590000000 ] mass: 137.327000 reduced_to: 20supercell: lattice: - [ 21.522401460000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.766099340000000, 0.000000000000000 ] # b - 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symbol: Ag # 9 coordinates: [ 0.469184040000000, 0.583333333333333, 0.545406790000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 10 coordinates: [ 0.969184040000000, 0.583333333333333, 0.545406790000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 11 coordinates: [ 0.469184040000000, 0.916666666666667, 0.545406790000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 12 coordinates: [ 0.969184040000000, 0.916666666666667, 0.545406790000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 13 coordinates: [ 0.219184040000000, 0.250000000000000, 0.954593210000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.719184040000000, 0.250000000000000, 0.954593210000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 15 coordinates: [ 0.219184040000000, 0.583333333333333, 0.954593210000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 16 coordinates: [ 0.719184040000000, 0.583333333333333, 0.954593210000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 17 coordinates: [ 0.219184040000000, 0.916666666666667, 0.954593210000000 ] mass: 107.868200 reduced_to: 13 - 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