# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/677f706b-fdbf-4f67-bb33-d9c407f6b6b8/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 Ta2PbO6 / Pnma (62) / materials id 771957](https://mdr.nims.go.jp/datasets/9fc06609-1fc1-4ecd-b321-0bc9179bea62) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.071523470000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.646317110000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.665299690000000 ] # c points: - symbol: Ta # 1 coordinates: [ 0.142464210000000, 0.496633740000000, 0.962805220000000 ] mass: 180.947880 - symbol: Ta # 2 coordinates: [ 0.142464210000000, 0.003366260000000, 0.962805220000000 ] mass: 180.947880 - symbol: Ta # 3 coordinates: [ 0.357535790000000, 0.996633740000000, 0.462805220000000 ] mass: 180.947880 - symbol: Ta # 4 coordinates: [ 0.357535790000000, 0.503366260000000, 0.462805220000000 ] mass: 180.947880 - symbol: Ta # 5 coordinates: [ 0.642464210000000, 0.496633740000000, 0.537194780000000 ] mass: 180.947880 - symbol: Ta # 6 coordinates: [ 0.642464210000000, 0.003366260000000, 0.537194780000000 ] mass: 180.947880 - symbol: Ta # 7 coordinates: [ 0.857535790000000, 0.996633740000000, 0.037194780000000 ] mass: 180.947880 - symbol: Ta # 8 coordinates: [ 0.857535790000000, 0.503366260000000, 0.037194780000000 ] mass: 180.947880 - symbol: Pb # 9 coordinates: [ 0.038211260000000, 0.750000000000000, 0.461874620000000 ] mass: 207.200000 - 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symbol: Pb # 9 coordinates: [ 0.038211260000000, 0.750000000000000, 0.461874620000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.461788740000000, 0.250000000000000, 0.961874620000000 ] mass: 207.200000 reduced_to: 10 - symbol: Pb # 11 coordinates: [ 0.538211260000000, 0.750000000000000, 0.038125380000000 ] mass: 207.200000 reduced_to: 11 - symbol: Pb # 12 coordinates: [ 0.961788740000000, 0.250000000000000, 0.538125380000000 ] mass: 207.200000 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.022334350000000, 0.464231150000000, 0.216199390000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.022334350000000, 0.035768850000000, 0.216199390000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.130504280000000, 0.250000000000000, 0.862885820000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.146597270000000, 0.750000000000000, 0.032245810000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.215924210000000, 0.951246380000000, 0.647292900000000 ] mass: 15.999400 reduced_to: 17 - 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symbol: O # 36 coordinates: [ 0.977665650000000, 0.535768850000000, 0.783800610000000 ] mass: 15.999400 reduced_to: 36supercell: lattice: - [ 11.071523470000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.292634220000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.330599380000001 ] # c points: - symbol: Ta # 1 coordinates: [ 0.142464210000000, 0.248316870000000, 0.481402610000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 2 coordinates: [ 0.142464210000000, 0.748316870000000, 0.481402610000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 3 coordinates: [ 0.142464210000000, 0.248316870000000, 0.981402610000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 4 coordinates: [ 0.142464210000000, 0.748316870000000, 0.981402610000000 ] mass: 180.947880 reduced_to: 1 - symbol: Ta # 5 coordinates: [ 0.142464210000000, 0.001683130000000, 0.481402610000000 ] mass: 180.947880 reduced_to: 5 - symbol: Ta # 6 coordinates: [ 0.142464210000000, 0.501683130000000, 0.481402610000000 ] mass: 180.947880 reduced_to: 5 - 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