# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5f41275e-ff69-4a10-a493-85fac163112f/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 BaCa2I6 / P4_2/mnm (136) / materials id 754572](https://mdr.nims.go.jp/datasets/e83393ac-24ea-4d09-b793-5d63720205cf) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.535744390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.535744390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.393454739999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.332418930000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.667581070000000 ] mass: 40.078000 - symbol: Ca # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.167581070000000 ] mass: 40.078000 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.832418930000000 ] mass: 40.078000 - symbol: I # 7 coordinates: [ 0.206639250000000, 0.793360750000000, 0.180590350000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.206639250000000, 0.793360750000000, 0.819409650000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.183066590000000, 0.816933410000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.316933410000000, 0.316933410000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.293360750000000, 0.293360750000000, 0.319409650000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.293360750000000, 0.293360750000000, 0.680590350000000 ] mass: 126.904470 - symbol: I # 13 coordinates: [ 0.706639250000000, 0.706639250000000, 0.319409650000000 ] mass: 126.904470 - symbol: I # 14 coordinates: [ 0.706639250000000, 0.706639250000000, 0.680590350000000 ] mass: 126.904470 - symbol: I # 15 coordinates: [ 0.683066590000000, 0.683066590000000, 0.000000000000000 ] mass: 126.904470 - symbol: I # 16 coordinates: [ 0.816933410000000, 0.183066590000000, 0.500000000000000 ] mass: 126.904470 - symbol: I # 17 coordinates: [ 0.793360750000000, 0.206639250000000, 0.180590350000000 ] mass: 126.904470 - symbol: I # 18 coordinates: [ 0.793360750000000, 0.206639250000000, 0.819409650000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.132700891676608, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.132700891676608, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.069476023516506 ] # c*unit_cell: lattice: - [ 7.535744390000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.535744390000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.393454739999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.332418930000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.667581070000000 ] mass: 40.078000 reduced_to: 4 - symbol: Ca # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.167581070000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.832418930000000 ] mass: 40.078000 reduced_to: 6 - 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symbol: I # 16 coordinates: [ 0.816933410000000, 0.183066590000000, 0.500000000000000 ] mass: 126.904470 reduced_to: 16 - symbol: I # 17 coordinates: [ 0.793360750000000, 0.206639250000000, 0.180590350000000 ] mass: 126.904470 reduced_to: 17 - symbol: I # 18 coordinates: [ 0.793360750000000, 0.206639250000000, 0.819409650000000 ] mass: 126.904470 reduced_to: 18supercell: lattice: - [ 15.071488779999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.071488779999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 28.786909479999998 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 9 - 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