# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bdf70b3d-b6c2-4abc-bd62-8df08745b980/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 TiSnO4 / Cm (8) / materials id 753048](https://mdr.nims.go.jp/datasets/5a9e6b92-75b3-497c-9165-f959b126a75b) ## 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: "Cm" number: 8 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, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.544707475000000, -3.307129720000000, 0.009258680000000 ] # a - [ 4.544707475000000, 3.307129720000000, 0.009258680000000 ] # b - [ -2.810618510000000, 0.000000000000000, 6.798205120000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.324102830000000, 0.324102830000000, 0.312699400000000 ] mass: 47.867000 - symbol: Ti # 2 coordinates: [ 0.345103820000000, 0.345103820000000, 0.820037120000000 ] mass: 47.867000 - symbol: Ti # 3 coordinates: [ 0.004354390000000, 0.004354390000000, 0.001987060000000 ] mass: 47.867000 - symbol: Sn # 4 coordinates: [ 0.663138690000000, 0.663138690000000, 0.166212900000000 ] mass: 118.710000 - symbol: Sn # 5 coordinates: [ 0.668211510000000, 0.668211510000000, 0.670108360000000 ] mass: 118.710000 - symbol: Sn # 6 coordinates: [ 0.001352770000000, 0.001352770000000, 0.502530030000000 ] mass: 118.710000 - symbol: O # 7 coordinates: [ 0.984189830000000, 0.367581470000000, 0.676564640000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.625767840000000, 0.033412580000000, 0.339924760000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.906740980000000, 0.906740980000000, 0.715559920000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.552433440000000, 0.552433440000000, 0.365711590000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.229109140000000, 0.229109140000000, 0.042041790000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.099836600000000, 0.099836600000000, 0.288904110000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.429736440000000, 0.429736440000000, 0.628344730000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.779215610000000, 0.779215610000000, 0.974347900000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.033412580000000, 0.625767840000000, 0.339924760000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.691326450000000, 0.294384650000000, 0.989268640000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.367581470000000, 0.984189830000000, 0.676564640000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.294384650000000, 0.691326450000000, 0.989268640000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.109925495248297, -0.151188505541899, 0.045447088784779 ] # a* - [ 0.109925495248296, 0.151188505541899, 0.045447088784779 ] # b* - [ -0.000299421675687, 0.000000000000000, 0.146973858872917 ] # c*unit_cell: lattice: - [ 9.089414950000000, 0.000000000000000, 0.018517360000000 ] # a - [ 0.000000000000000, 6.614259440000000, 0.000000000000000 ] # b - [ -2.810618510000000, 0.000000000000000, 6.798205120000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.824102830000000, 0.500000000000000, 0.312699400000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.845103820000000, 0.500000000000000, 0.820037120000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.504354390000000, 0.500000000000000, 0.001987060000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.324102830000000, 0.000000000000000, 0.312699400000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 5 coordinates: [ 0.345103820000000, 0.000000000000000, 0.820037120000000 ] mass: 47.867000 reduced_to: 2 - 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symbol: O # 33 coordinates: [ 0.329590210000000, 0.296177630000000, 0.339924760000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 34 coordinates: [ 0.492855550000000, 0.801529100000000, 0.989268640000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 35 coordinates: [ 0.675885650000000, 0.308304180000000, 0.676564640000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 36 coordinates: [ 0.492855550000000, 0.198470900000000, 0.989268640000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 9.089414950000000, 0.000000000000000, 0.018517360000000 ] # a - [ 0.000000000000000, 13.228518879999999, 0.000000000000000 ] # b - [ -5.621237020000000, 0.000000000000000, 13.596410240000001 ] # c points: - symbol: Ti # 1 coordinates: [ 0.824102830000000, 0.250000000000000, 0.156349700000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.824102830000000, 0.750000000000000, 0.156349700000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.824102830000000, 0.250000000000000, 0.656349700000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.824102830000000, 0.750000000000000, 0.656349700000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 5 coordinates: [ 0.845103820000000, 0.250000000000000, 0.410018560000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 6 coordinates: [ 0.845103820000000, 0.750000000000000, 0.410018560000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 7 coordinates: [ 0.845103820000000, 0.250000000000000, 0.910018560000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 8 coordinates: [ 0.845103820000000, 0.750000000000000, 0.910018560000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 9 coordinates: [ 0.504354390000000, 0.250000000000000, 0.000993530000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.504354390000000, 0.750000000000000, 0.000993530000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 11 coordinates: [ 0.504354390000000, 0.250000000000000, 0.500993530000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 12 coordinates: [ 0.504354390000000, 0.750000000000000, 0.500993530000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 13 coordinates: [ 0.324102830000000, 0.000000000000000, 0.156349700000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 14 coordinates: [ 0.324102830000000, 0.500000000000000, 0.156349700000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 15 coordinates: [ 0.324102830000000, 0.000000000000000, 0.656349700000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 16 coordinates: [ 0.324102830000000, 0.500000000000000, 0.656349700000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 17 coordinates: [ 0.345103820000000, 0.000000000000000, 0.410018560000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 18 coordinates: [ 0.345103820000000, 0.500000000000000, 0.410018560000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 19 coordinates: [ 0.345103820000000, 0.000000000000000, 0.910018560000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 20 coordinates: [ 0.345103820000000, 0.500000000000000, 0.910018560000000 ] mass: 47.867000 reduced_to: 5 - symbol: Ti # 21 coordinates: [ 0.004354390000000, 0.000000000000000, 0.000993530000000 ] mass: 47.867000 reduced_to: 9 - 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