# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6ef8dfec-c7f3-453d-a3f0-42ce25448513/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 Sm2Pb2O7 / P2_1/c (14) / materials id 778141](https://mdr.nims.go.jp/datasets/77160aec-71e8-48de-998b-249c1fbaa323) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.335780010000000, 0.000000000000000, -0.154349940000000 ] # a - [ 0.000000000000000, 6.944734920000000, 0.000000000000000 ] # b - 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symbol: Pb # 10 coordinates: [ 0.198526210000000, 0.584618980000000, 0.606546010000000 ] mass: 207.200000 - symbol: Pb # 11 coordinates: [ 0.058512020000000, 0.886452480000000, 0.390602190000000 ] mass: 207.200000 - symbol: Pb # 12 coordinates: [ 0.941487980000000, 0.386452480000000, 0.109397810000000 ] mass: 207.200000 - symbol: Pb # 13 coordinates: [ 0.058512020000000, 0.613547520000000, 0.890602190000000 ] mass: 207.200000 - symbol: Pb # 14 coordinates: [ 0.941487980000000, 0.113547520000000, 0.609397810000000 ] mass: 207.200000 - symbol: Pb # 15 coordinates: [ 0.801473790000000, 0.415381020000000, 0.393453990000000 ] mass: 207.200000 - symbol: Pb # 16 coordinates: [ 0.198526210000000, 0.915381020000000, 0.106546010000000 ] mass: 207.200000 - symbol: O # 17 coordinates: [ 0.006089670000000, 0.312235560000000, 0.937911610000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.448012000000000, 0.757410290000000, 0.674915920000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.595705940000000, 0.891541730000000, 0.928472530000000 ] mass: 15.999400 - 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symbol: Sm # 9 coordinates: [ 0.292345340000000, 0.092513640000000, 0.890301370000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 10 coordinates: [ 0.292345340000000, 0.592513640000000, 0.890301370000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 11 coordinates: [ 0.707654660000000, 0.342513640000000, 0.609698630000000 ] mass: 150.360000 reduced_to: 11 - symbol: Sm # 12 coordinates: [ 0.707654660000000, 0.842513640000000, 0.609698630000000 ] mass: 150.360000 reduced_to: 11 - symbol: Sm # 13 coordinates: [ 0.468927410000000, 0.203143570000000, 0.149688960000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 14 coordinates: [ 0.468927410000000, 0.703143570000000, 0.149688960000000 ] mass: 150.360000 reduced_to: 13 - symbol: Sm # 15 coordinates: [ 0.531072590000000, 0.453143570000000, 0.350311040000000 ] mass: 150.360000 reduced_to: 15 - symbol: Sm # 16 coordinates: [ 0.531072590000000, 0.953143570000000, 0.350311040000000 ] mass: 150.360000 reduced_to: 15 - symbol: Pb # 17 coordinates: [ 0.801473790000000, 0.042309490000000, 0.893453990000000 ] mass: 207.200000 reduced_to: 17 - 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