# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8e98025a-0d3b-4ce3-a4ef-0f3e10af072d/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 Ca5Te3O14 / Cmce (64) / materials id 559210](https://mdr.nims.go.jp/datasets/4cf091a3-e5d2-4ebe-ac17-3f4eb65a0a5b) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ca # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 10 coordinates: [ 0.754357290000000, 0.245642710000000, 0.226108970000000 ] mass: 40.078000 - symbol: Te # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: Te # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 127.600000 - symbol: O # 17 coordinates: [ 0.556488240000000, 0.443511760000000, 0.829005040000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.747773930000000, 0.507450570000000, 0.066548670000000 ] mass: 15.999400 - 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