# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9617c0a8-a378-4226-856a-6f1f55ff31fb/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 BaTi2O5 / C2 (5) / materials id 555966](https://mdr.nims.go.jp/datasets/1f7fd8f3-bbfb-4991-aca6-42257ae37057) ## 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" number: 5 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, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ti # 9 coordinates: [ 0.193283800000000, 0.220383560000000, 0.372895460000000 ] mass: 47.867000 - symbol: O # 10 coordinates: [ 0.781637650000000, 0.796139770000000, 0.121857740000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.253747390000000, 0.276627270000000, 0.600841400000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.664423320000000, 0.685453100000000, 0.661441290000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.837521750000000, 0.857186710000000, 0.815391060000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.986360610000000, 0.013639390000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.314546900000000, 0.335576680000000, 0.338558710000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.142813290000000, 0.162478250000000, 0.184608940000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.203860230000000, 0.218362350000000, 0.878142260000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.447950960000000, 0.482513340000000, 0.790412320000000 ] mass: 15.999400 - 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symbol: Ba # 4 coordinates: [ 0.368791660000000, 0.000845820000000, 0.017335350000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.368791660000000, 0.334179153333333, 0.017335350000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 6 coordinates: [ 0.368791660000000, 0.667512486666667, 0.017335350000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 7 coordinates: [ 0.500000000000000, 0.001502893333333, 0.500000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.334836226666667, 0.500000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 9 coordinates: [ 0.500000000000000, 0.668169560000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 10 coordinates: [ 0.631208340000000, 0.000845820000000, 0.982664650000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.631208340000000, 0.334179153333333, 0.982664650000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 12 coordinates: [ 0.631208340000000, 0.667512486666667, 0.982664650000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 13 coordinates: [ 0.868791660000000, 0.167512486666667, 0.017335350000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 14 coordinates: [ 0.868791660000000, 0.500845820000000, 0.017335350000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 15 coordinates: [ 0.868791660000000, 0.834179153333333, 0.017335350000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 16 coordinates: [ 0.000000000000000, 0.168169560000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 17 coordinates: [ 0.000000000000000, 0.501502893333333, 0.500000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 18 coordinates: [ 0.000000000000000, 0.834836226666667, 0.500000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ti # 19 coordinates: [ 0.460918570000000, 0.159292320000000, 0.789858700000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.460918570000000, 0.492625653333333, 0.789858700000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 21 coordinates: [ 0.460918570000000, 0.825958986666667, 0.789858700000000 ] mass: 47.867000 reduced_to: 19 - 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