# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ac99729e-ea47-4fbb-acdb-70cfad8a7234/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 Ti3(BiO3)4 / Cc (9) / materials id 558277](https://mdr.nims.go.jp/datasets/cf58090e-6466-4005-93e5-95f51c6cecab) ## 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: "Cc" number: 9 Hall_symbol: "C -2yc"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Bi # 9 coordinates: [ 0.298807250000000, 0.781989130000000, 0.963343350000000 ] mass: 208.980400 - symbol: Bi # 10 coordinates: [ 0.062602260000000, 0.570575560000000, 0.482932450000000 ] mass: 208.980400 - symbol: Bi # 11 coordinates: [ 0.214299480000000, 0.710867840000000, 0.468709190000000 ] mass: 208.980400 - symbol: Bi # 12 coordinates: [ 0.929899600000000, 0.438131020000000, 0.485652140000000 ] mass: 208.980400 - symbol: Bi # 13 coordinates: [ 0.438131020000000, 0.929899600000000, 0.985652140000000 ] mass: 208.980400 - symbol: Bi # 14 coordinates: [ 0.570575560000000, 0.062602260000000, 0.982932450000000 ] mass: 208.980400 - symbol: O # 15 coordinates: [ 0.773850160000000, 0.702739280000000, 0.764521690000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.226492490000000, 0.636682650000000, 0.028086810000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.179270500000000, 0.069116800000000, 0.848099700000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.015174170000000, 0.364137050000000, 0.067113480000000 ] mass: 15.999400 - 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[ 0.000000000000000, 5.375283240000000, 0.000000000000000 ] # b - [ -0.004403360000000, 0.000000000000000, 5.418642480000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.248289320000000, 0.753809380000000, 0.520775280000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.121703080000000, 0.753594370000000, 0.529742690000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.878891300000000, 0.748859850000000, 0.025891400000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.878891300000000, 0.251140150000000, 0.525891400000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.121703080000000, 0.246405630000000, 0.029742690000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.248289320000000, 0.246190620000000, 0.020775280000000 ] mass: 47.867000 reduced_to: 6 - symbol: Ti # 7 coordinates: [ 0.748289320000000, 0.253809380000000, 0.520775280000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 8 coordinates: [ 0.621703080000000, 0.253594370000000, 0.529742690000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 9 coordinates: [ 0.378891300000000, 0.248859850000000, 0.025891400000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 10 coordinates: [ 0.378891300000000, 0.751140150000000, 0.525891400000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 11 coordinates: [ 0.621703080000000, 0.746405630000000, 0.029742690000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 12 coordinates: [ 0.748289320000000, 0.746190620000000, 0.020775280000000 ] mass: 47.867000 reduced_to: 6 - symbol: Bi # 13 coordinates: [ 0.040398190000000, 0.258409060000000, 0.463343350000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 14 coordinates: [ 0.962583660000000, 0.251715820000000, 0.968709190000000 ] mass: 208.980400 reduced_to: 14 - symbol: Bi # 15 coordinates: [ 0.040398190000000, 0.741590940000000, 0.963343350000000 ] mass: 208.980400 reduced_to: 15 - symbol: Bi # 16 coordinates: [ 0.816588910000000, 0.753986650000000, 0.482932450000000 ] mass: 208.980400 reduced_to: 16 - symbol: Bi # 17 coordinates: [ 0.962583660000000, 0.748284180000000, 0.468709190000000 ] mass: 208.980400 reduced_to: 17 - 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symbol: O # 36 coordinates: [ 0.139360160000000, 0.532895900000000, 0.266687710000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.806350890000000, 0.815922870000000, 0.064232290000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.068643970000000, 0.307493860000000, 0.035470530000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 39 coordinates: [ 0.860476340000000, 0.480186720000000, 0.269347640000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 40 coordinates: [ 0.931587570000000, 0.294904920000000, 0.528086810000000 ] mass: 15.999400 reduced_to: 40 - symbol: O # 41 coordinates: [ 0.755885700000000, 0.453298040000000, 0.843230000000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.872383700000000, 0.961143430000000, 0.326183150000000 ] mass: 15.999400 reduced_to: 42 - symbol: O # 43 coordinates: [ 0.124193650000000, 0.055076850000000, 0.348099700000000 ] mass: 15.999400 reduced_to: 43 - symbol: O # 44 coordinates: [ 0.000819000000000, 0.998848200000000, 0.731785390000000 ] mass: 15.999400 reduced_to: 44 - 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