# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7de8fdba-dcf3-4cee-827c-9a7a403f18e6/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 Li2CaTa2O7 / I4/mmm (139) / materials id 557861](https://mdr.nims.go.jp/datasets/69ba9eee-7317-4869-9d21-5ce9d7229dc7) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.399703330000000, 0.899703330000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.717016940000000, 0.717016940000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.100296670000000, 0.600296670000000, 0.500000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.255059292358398, 0.055111754618493 ] # a* - [ 0.255059292358398, 0.000000000000000, 0.055111754618493 ] # b* - [ 0.255059292358398, 0.255059292358398, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.920657000000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.920657000000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.144949420000000 ] # c points: - symbol: Li # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 6.941000 reduced_to: 1 - 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