# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/21cae3c7-eab1-4b7b-aa57-2d8e60c47b8d/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(SnO5)2 / Cmm2 (35) / materials id 759737](https://mdr.nims.go.jp/datasets/0f4df287-77a0-4ab4-91de-be553b71a46f) ## 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: "Cmm2" number: 35 Hall_symbol: "C 2 -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Sn # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.702867140000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.096995570000000 ] mass: 118.710000 - symbol: O # 11 coordinates: [ 0.800296640000000, 0.199703360000000, 0.493037260000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.805797830000000, 0.194202170000000, 0.901670520000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.809389410000000, 0.190610590000000, 0.706402680000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.812946400000000, 0.187053600000000, 0.298545070000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.813110370000000, 0.186889630000000, 0.098532740000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.299254400000000, 0.299254400000000, 0.994408130000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.300615010000000, 0.300615010000000, 0.808103350000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.296277570000000, 0.296277570000000, 0.198758390000000 ] mass: 15.999400 - 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symbol: Sn # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.598801750000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 14 coordinates: [ 0.500000000000000, 0.000000000000000, 0.300571920000000 ] mass: 118.710000 reduced_to: 14 - symbol: Sn # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.702867140000000 ] mass: 118.710000 reduced_to: 15 - symbol: Sn # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.096995570000000 ] mass: 118.710000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.598801750000000 ] mass: 118.710000 reduced_to: 13 - symbol: Sn # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.300571920000000 ] mass: 118.710000 reduced_to: 14 - symbol: Sn # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.702867140000000 ] mass: 118.710000 reduced_to: 15 - symbol: Sn # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.096995570000000 ] mass: 118.710000 reduced_to: 16 - symbol: O # 21 coordinates: [ 0.500000000000000, 0.699703360000000, 0.493037260000000 ] mass: 15.999400 reduced_to: 21 - 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symbol: O # 58 coordinates: [ 0.000000000000000, 0.809389410000000, 0.706402680000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.812946400000000, 0.298545070000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 60 coordinates: [ 0.000000000000000, 0.813110370000000, 0.098532740000000 ] mass: 15.999400 reduced_to: 40supercell: lattice: - [ 13.205400140000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.604662310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.301614349999999 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.808788760000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.808788760000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000097570000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000097570000000 ] mass: 47.867000 reduced_to: 3 - 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