# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f338758a-74b1-4726-864d-4511da7b471c/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 Ta2Pb2O7 / Cmc2_1 (36) / materials id 755663](https://mdr.nims.go.jp/datasets/66d95ce4-e0d8-471b-87a8-f368fd22c1d6) ## 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: "Cmc2_1" number: 36 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 1.985399790000000, -13.502875460000000, 0.000000000000000 ] # a - [ 1.985399790000000, 13.502875460000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.773047730000000 ] # c points: - symbol: Ta # 1 coordinates: [ 0.839709440000000, 0.160290560000000, 0.746511000000000 ] mass: 180.947880 - symbol: Ta # 2 coordinates: [ 0.944505830000000, 0.055494170000000, 0.249982960000000 ] mass: 180.947880 - symbol: Ta # 3 coordinates: [ 0.160290560000000, 0.839709440000000, 0.246511000000000 ] mass: 180.947880 - symbol: Ta # 4 coordinates: [ 0.055494170000000, 0.944505830000000, 0.749982960000000 ] mass: 180.947880 - symbol: Pb # 5 coordinates: [ 0.713500070000000, 0.286499930000000, 0.753063150000000 ] mass: 207.200000 - symbol: Pb # 6 coordinates: [ 0.556249780000000, 0.443750220000000, 0.269649370000000 ] mass: 207.200000 - symbol: Pb # 7 coordinates: [ 0.286499930000000, 0.713500070000000, 0.253063150000000 ] mass: 207.200000 - symbol: Pb # 8 coordinates: [ 0.443750220000000, 0.556249780000000, 0.769649370000000 ] mass: 207.200000 - symbol: O # 9 coordinates: [ 0.901685750000000, 0.098314250000000, 0.965130410000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.998864980000000, 0.001135020000000, 0.473982360000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.792578860000000, 0.207421140000000, 0.984857620000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.895307450000000, 0.104692550000000, 0.477663370000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.788827060000000, 0.211172940000000, 0.519750650000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.650262060000000, 0.349737940000000, 0.240910490000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.550666350000000, 0.449333650000000, 0.714837630000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.211172940000000, 0.788827060000000, 0.019750650000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.449333650000000, 0.550666350000000, 0.214837630000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.349737940000000, 0.650262060000000, 0.740910490000000 ] mass: 15.999400 - 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symbol: Ta # 1 coordinates: [ 0.000000000000000, 0.160290560000000, 0.746511000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 2 coordinates: [ 0.500000000000000, 0.160290560000000, 0.746511000000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 3 coordinates: [ 0.000000000000000, 0.055494170000000, 0.249982960000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 4 coordinates: [ 0.500000000000000, 0.055494170000000, 0.249982960000000 ] mass: 180.947880 reduced_to: 3 - symbol: Ta # 5 coordinates: [ 0.250000000000000, 0.339709440000000, 0.246511000000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.750000000000000, 0.339709440000000, 0.246511000000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 7 coordinates: [ 0.250000000000000, 0.444505830000000, 0.749982960000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 8 coordinates: [ 0.750000000000000, 0.444505830000000, 0.749982960000000 ] mass: 180.947880 reduced_to: 7 - symbol: Ta # 9 coordinates: [ 0.250000000000000, 0.660290560000000, 0.746511000000000 ] mass: 180.947880 reduced_to: 1 - 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