# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/43cd4178-faa9-43cc-8e72-7922b28904d9/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 CaTi2(HO3)2 / P2_1/c (14) / materials id 709021](https://mdr.nims.go.jp/datasets/d7faa93a-2157-42e8-bda2-032c07285e98) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.920733720000000, 0.000000000000000, -0.001682820000000 ] # a - [ 0.000000000000000, 12.058059439999999, 0.000000000000000 ] # b - 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symbol: O # 80 coordinates: [ 0.473889470000000, 0.892980200000000, 0.762239570000000 ] mass: 15.999400 - symbol: O # 81 coordinates: [ 0.024899680000000, 0.034965820000000, 0.341912210000000 ] mass: 15.999400 - symbol: O # 82 coordinates: [ 0.024899680000000, 0.465034180000000, 0.841912210000000 ] mass: 15.999400 - symbol: O # 83 coordinates: [ 0.975100320000000, 0.965034180000000, 0.658087790000000 ] mass: 15.999400 - symbol: O # 84 coordinates: [ 0.975100320000000, 0.534965820000000, 0.158087790000000 ] mass: 15.999400 - symbol: O # 85 coordinates: [ 0.410012400000000, 0.880120340000000, 0.374659080000000 ] mass: 15.999400 - symbol: O # 86 coordinates: [ 0.410012400000000, 0.619879660000000, 0.874659080000000 ] mass: 15.999400 - symbol: O # 87 coordinates: [ 0.589987600000000, 0.119879660000000, 0.625340920000000 ] mass: 15.999400 - symbol: O # 88 coordinates: [ 0.589987600000000, 0.380120340000000, 0.125340920000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.203232762081812, 0.000000000000000, 0.032270465475778 ] # a* - 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symbol: Ca # 7 coordinates: [ 0.210886320000000, 0.812342000000000, 0.626188390000000 ] mass: 40.078000 reduced_to: 7 - symbol: Ca # 8 coordinates: [ 0.210886320000000, 0.687658000000000, 0.126188390000000 ] mass: 40.078000 reduced_to: 8 - symbol: Ti # 9 coordinates: [ 0.631285690000000, 0.803658490000000, 0.457454440000000 ] mass: 47.867000 reduced_to: 9 - symbol: Ti # 10 coordinates: [ 0.631285690000000, 0.696341510000000, 0.957454440000000 ] mass: 47.867000 reduced_to: 10 - symbol: Ti # 11 coordinates: [ 0.368714310000000, 0.196341510000000, 0.542545560000000 ] mass: 47.867000 reduced_to: 11 - symbol: Ti # 12 coordinates: [ 0.368714310000000, 0.303658490000000, 0.042545560000000 ] mass: 47.867000 reduced_to: 12 - symbol: Ti # 13 coordinates: [ 0.214747540000000, 0.986946160000000, 0.438104810000000 ] mass: 47.867000 reduced_to: 13 - symbol: Ti # 14 coordinates: [ 0.214747540000000, 0.513053840000000, 0.938104810000000 ] mass: 47.867000 reduced_to: 14 - symbol: Ti # 15 coordinates: [ 0.785252460000000, 0.013053840000000, 0.561895190000000 ] mass: 47.867000 reduced_to: 15 - symbol: Ti # 16 coordinates: [ 0.785252460000000, 0.486946160000000, 0.061895190000000 ] mass: 47.867000 reduced_to: 16 - symbol: Ti # 17 coordinates: [ 0.598178040000000, 0.589836070000000, 0.572147970000000 ] mass: 47.867000 reduced_to: 17 - symbol: Ti # 18 coordinates: [ 0.598178040000000, 0.910163930000000, 0.072147970000000 ] mass: 47.867000 reduced_to: 18 - symbol: Ti # 19 coordinates: [ 0.401821960000000, 0.410163930000000, 0.427852030000000 ] mass: 47.867000 reduced_to: 19 - symbol: Ti # 20 coordinates: [ 0.401821960000000, 0.089836070000000, 0.927852030000000 ] mass: 47.867000 reduced_to: 20 - symbol: Ti # 21 coordinates: [ 0.966357470000000, 0.386779920000000, 0.549579430000000 ] mass: 47.867000 reduced_to: 21 - symbol: Ti # 22 coordinates: [ 0.966357470000000, 0.113220080000000, 0.049579430000000 ] mass: 47.867000 reduced_to: 22 - symbol: Ti # 23 coordinates: [ 0.033642530000000, 0.613220080000000, 0.450420570000000 ] mass: 47.867000 reduced_to: 23 - symbol: Ti # 24 coordinates: [ 0.033642530000000, 0.886779920000000, 0.950420570000000 ] mass: 47.867000 reduced_to: 24 - 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symbol: O # 61 coordinates: [ 0.180502830000000, 0.288342580000000, 0.620278370000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.180502830000000, 0.211657420000000, 0.120278370000000 ] mass: 15.999400 reduced_to: 62 - symbol: O # 63 coordinates: [ 0.819497170000000, 0.711657420000000, 0.379721630000000 ] mass: 15.999400 reduced_to: 63 - symbol: O # 64 coordinates: [ 0.819497170000000, 0.788342580000000, 0.879721630000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.847025040000000, 0.481458280000000, 0.634186040000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.847025040000000, 0.018541720000000, 0.134186040000000 ] mass: 15.999400 reduced_to: 66 - symbol: O # 67 coordinates: [ 0.152974960000000, 0.518541720000000, 0.365813960000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.152974960000000, 0.981458280000000, 0.865813960000000 ] mass: 15.999400 reduced_to: 68 - symbol: O # 69 coordinates: [ 0.488622460000000, 0.655368540000000, 0.662310650000000 ] mass: 15.999400 reduced_to: 69 - 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