# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1b1ffc56-c52d-42bd-8f69-2692a4371bf1/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 Ti2Sn3O10 / Cmm2 (35) / materials id 757375](https://mdr.nims.go.jp/datasets/c51fe1a4-c344-4670-89a9-c76babe0ff59) ## 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: - [ 3.323297315000000, -3.326852310000000, 0.000000000000000 ] # a - [ 3.323297315000000, 3.326852310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.585620710000001 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.995329340000000 ] mass: 47.867000 - symbol: Ti # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.597410630000000 ] mass: 47.867000 - symbol: Ti # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.403910290000000 ] mass: 47.867000 - symbol: Ti # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.902726050000000 ] mass: 47.867000 - symbol: Sn # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.801110460000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.199708540000000 ] mass: 118.710000 - symbol: Sn # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.302175790000000 ] mass: 118.710000 - symbol: Sn # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.501347060000000 ] mass: 118.710000 - symbol: Sn # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.700776650000000 ] mass: 118.710000 - symbol: Sn # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.095092380000000 ] mass: 118.710000 - symbol: O # 11 coordinates: [ 0.813756790000000, 0.186243210000000, 0.500929240000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.800772170000000, 0.199227830000000, 0.904830040000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.809420030000000, 0.190579970000000, 0.695846200000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.809838000000000, 0.190162000000000, 0.305888670000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.809704690000000, 0.190295310000000, 0.093515900000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.300419340000000, 0.300419340000000, 0.992668310000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.309006660000000, 0.309006660000000, 0.805184340000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.306101520000000, 0.306101520000000, 0.198884420000000 ] mass: 15.999400 - 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symbol: Ti # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.902726050000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.995329340000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.597410630000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.403910290000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.902726050000000 ] mass: 47.867000 reduced_to: 4 - symbol: Sn # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.801110460000000 ] mass: 118.710000 reduced_to: 9 - symbol: Sn # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.199708540000000 ] mass: 118.710000 reduced_to: 10 - symbol: Sn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.302175790000000 ] mass: 118.710000 reduced_to: 11 - symbol: Sn # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.501347060000000 ] mass: 118.710000 reduced_to: 12 - 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symbol: O # 58 coordinates: [ 0.000000000000000, 0.809420030000000, 0.695846200000000 ] mass: 15.999400 reduced_to: 38 - symbol: O # 59 coordinates: [ 0.000000000000000, 0.809838000000000, 0.305888670000000 ] mass: 15.999400 reduced_to: 39 - symbol: O # 60 coordinates: [ 0.000000000000000, 0.809704690000000, 0.093515900000000 ] mass: 15.999400 reduced_to: 40supercell: lattice: - [ 13.293189260000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.653704620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.585620710000001 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.995329340000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.995329340000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.597410630000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.597410630000000 ] mass: 47.867000 reduced_to: 3 - 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