# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/50b25f73-bb0f-4530-8f12-0f91ef1627a8/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 BaNaH3Pd / P6_3/mmc (194) / materials id 862693](https://mdr.nims.go.jp/datasets/2e7def7f-8ad4-4a16-893b-e1fbc5b4613b) ## 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: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.973897620000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.986948800000000, 5.173547100000000, 0.000000000000000 ] # b - 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symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: H # 5 coordinates: [ 0.832220500000000, 0.167779500000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 5 - symbol: H # 6 coordinates: [ 0.335559000000000, 0.167779500000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 6 - symbol: H # 7 coordinates: [ 0.832220500000000, 0.664441000000000, 0.250000000000000 ] mass: 1.007940 reduced_to: 7 - symbol: H # 8 coordinates: [ 0.167779500000000, 0.335559000000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 8 - symbol: H # 9 coordinates: [ 0.664441000000000, 0.832220500000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.167779500000000, 0.832220500000000, 0.750000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: Pd # 11 coordinates: [ 0.666666670000000, 0.333333330000000, 0.250000000000000 ] mass: 106.420000 reduced_to: 11 - symbol: Pd # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.750000000000000 ] mass: 106.420000 reduced_to: 12supercell: lattice: - [ 11.947795240000000, 0.000000000000000, 0.000000000000000 ] # a - [ -5.973897600000000, 10.347094200000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.020606519999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.166666665000000, 0.333333335000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.666666665000000, 0.333333335000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.166666665000000, 0.833333335000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.666666665000000, 0.833333335000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.166666665000000, 0.333333335000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.666666665000000, 0.333333335000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.166666665000000, 0.833333335000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.666666665000000, 0.833333335000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.333333335000000, 0.166666665000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.833333335000000, 0.166666665000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.333333335000000, 0.666666665000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.833333335000000, 0.666666665000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 9 - 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