# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3189443e-7422-486d-8c65-46b1a0fc7bdb/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 BaYCuTe3 / Cmcm (63) / materials id 10336](https://mdr.nims.go.jp/datasets/9cda2867-9155-49e0-8f36-59dccd999d16) ## 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:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Te # 9 coordinates: [ 0.638272010000000, 0.361727990000000, 0.560760510000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.929975330000000, 0.070024670000000, 0.750000000000000 ] mass: 127.600000 - symbol: Ba # 11 coordinates: [ 0.749980620000000, 0.250019380000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.250019380000000, 0.749980620000000, 0.750000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.228441639258277, -0.068389891832010, 0.000000000000000 ] # a* - [ 0.228441639258277, 0.068389891832010, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.088919173178488 ] # c*unit_cell: lattice: - [ 4.377485660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.622043890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.246168450000001 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.467198480000000, 0.750000000000000 ] mass: 63.546000 reduced_to: 1 - 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