# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fa79ac63-b510-4a71-acb2-86abcf68143d/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 Ti2CdO5 / Cmcm (63) / materials id 849246](https://mdr.nims.go.jp/datasets/e61eacec-c78d-49c8-a6b6-1a4f19fbc7bb) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.843972280000000, -5.082231100000000, 0.000000000000000 ] # a - [ 1.843972280000000, 5.082231100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.587343760000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.129427660000000, 0.870572340000000, 0.434565490000000 ] mass: 47.867000 - symbol: Ti # 2 coordinates: [ 0.129427660000000, 0.870572340000000, 0.065434510000000 ] mass: 47.867000 - symbol: Ti # 3 coordinates: [ 0.870572340000000, 0.129427660000000, 0.934565490000000 ] mass: 47.867000 - symbol: Ti # 4 coordinates: [ 0.870572340000000, 0.129427660000000, 0.565434510000000 ] mass: 47.867000 - symbol: Cd # 5 coordinates: [ 0.190888990000000, 0.809111010000000, 0.750000000000000 ] mass: 112.411000 - symbol: Cd # 6 coordinates: [ 0.809111010000000, 0.190888990000000, 0.250000000000000 ] mass: 112.411000 - symbol: O # 7 coordinates: [ 0.044509710000000, 0.955490290000000, 0.896126600000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.044509710000000, 0.955490290000000, 0.603873400000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.315148640000000, 0.684851360000000, 0.948035720000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.315148640000000, 0.684851360000000, 0.551964280000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.815096180000000, 0.184903820000000, 0.750000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.184903820000000, 0.815096180000000, 0.250000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.684851360000000, 0.315148640000000, 0.448035720000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.955490290000000, 0.044509710000000, 0.396126600000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.684851360000000, 0.315148640000000, 0.051964280000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.955490290000000, 0.044509710000000, 0.103873400000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.271153750749442, -0.098381988178381, 0.000000000000000 ] # a* - [ 0.271153750749442, 0.098381988178381, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.094452397378283 ] # c*unit_cell: lattice: - [ 3.687944560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.164462199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.587343760000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.500000000000000, 0.370572340000000, 0.434565490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.500000000000000, 0.370572340000000, 0.065434510000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 3 coordinates: [ 0.000000000000000, 0.129427660000000, 0.934565490000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 4 coordinates: [ 0.000000000000000, 0.129427660000000, 0.565434510000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.000000000000000, 0.870572340000000, 0.434565490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 6 coordinates: [ 0.000000000000000, 0.870572340000000, 0.065434510000000 ] mass: 47.867000 reduced_to: 2 - symbol: Ti # 7 coordinates: [ 0.500000000000000, 0.629427660000000, 0.934565490000000 ] mass: 47.867000 reduced_to: 3 - symbol: Ti # 8 coordinates: [ 0.500000000000000, 0.629427660000000, 0.565434510000000 ] mass: 47.867000 reduced_to: 4 - symbol: Cd # 9 coordinates: [ 0.500000000000000, 0.309111010000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 10 coordinates: [ 0.000000000000000, 0.190888990000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 10 - symbol: Cd # 11 coordinates: [ 0.000000000000000, 0.809111010000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 9 - symbol: Cd # 12 coordinates: [ 0.500000000000000, 0.690888990000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 10 - symbol: O # 13 coordinates: [ 0.500000000000000, 0.455490290000000, 0.896126600000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.500000000000000, 0.455490290000000, 0.603873400000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.500000000000000, 0.184851360000000, 0.948035720000000 ] mass: 15.999400 reduced_to: 15 - 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symbol: O # 25 coordinates: [ 0.000000000000000, 0.684851360000000, 0.948035720000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 26 coordinates: [ 0.000000000000000, 0.684851360000000, 0.551964280000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 27 coordinates: [ 0.500000000000000, 0.684903820000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 28 coordinates: [ 0.000000000000000, 0.815096180000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 29 coordinates: [ 0.500000000000000, 0.815148640000000, 0.448035720000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 30 coordinates: [ 0.500000000000000, 0.544509710000000, 0.396126600000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 31 coordinates: [ 0.500000000000000, 0.815148640000000, 0.051964280000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 32 coordinates: [ 0.500000000000000, 0.544509710000000, 0.103873400000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 11.063833680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.164462199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.587343760000000 ] # c points: - symbol: Ti # 1 coordinates: [ 0.166666666666667, 0.370572340000000, 0.434565490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.500000000000000, 0.370572340000000, 0.434565490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.833333333333333, 0.370572340000000, 0.434565490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.166666666666667, 0.370572340000000, 0.065434510000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 5 coordinates: [ 0.500000000000000, 0.370572340000000, 0.065434510000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 6 coordinates: [ 0.833333333333333, 0.370572340000000, 0.065434510000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 7 coordinates: [ 0.000000000000000, 0.129427660000000, 0.934565490000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 8 coordinates: [ 0.333333333333333, 0.129427660000000, 0.934565490000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 9 coordinates: [ 0.666666666666667, 0.129427660000000, 0.934565490000000 ] mass: 47.867000 reduced_to: 7 - symbol: Ti # 10 coordinates: [ 0.000000000000000, 0.129427660000000, 0.565434510000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 11 coordinates: [ 0.333333333333333, 0.129427660000000, 0.565434510000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 12 coordinates: [ 0.666666666666667, 0.129427660000000, 0.565434510000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 13 coordinates: [ 0.000000000000000, 0.870572340000000, 0.434565490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 14 coordinates: [ 0.333333333333333, 0.870572340000000, 0.434565490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 15 coordinates: [ 0.666666666666667, 0.870572340000000, 0.434565490000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 16 coordinates: [ 0.000000000000000, 0.870572340000000, 0.065434510000000 ] mass: 47.867000 reduced_to: 4 - symbol: Ti # 17 coordinates: [ 0.333333333333333, 0.870572340000000, 0.065434510000000 ] mass: 47.867000 reduced_to: 4 - 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