# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bf9fe0cc-5821-4fe1-bc3c-ac971b744b5f/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 K2TiO3 / Cmcm (63) / materials id 13133](https://mdr.nims.go.jp/datasets/06365d79-3761-4c42-8e06-ad533fb87f43) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 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:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Ti # 84 coordinates: [ 0.500000000000000, 0.957526330000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 85 coordinates: [ 0.500000000000000, 0.042473670000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 86 coordinates: [ 0.500000000000000, 0.542473670000000, 0.375000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 87 coordinates: [ 0.500000000000000, 0.042473670000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 88 coordinates: [ 0.500000000000000, 0.542473670000000, 0.875000000000000 ] mass: 47.867000 reduced_to: 85 - symbol: Ti # 89 coordinates: [ 0.000000000000000, 0.207526330000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 90 coordinates: [ 0.000000000000000, 0.707526330000000, 0.125000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 91 coordinates: [ 0.000000000000000, 0.207526330000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 81 - symbol: Ti # 92 coordinates: [ 0.000000000000000, 0.707526330000000, 0.625000000000000 ] mass: 47.867000 reduced_to: 81 - 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