# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c45c9c3d-4675-4ac9-9927-7e2ae301321e/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 Pb2CO3F2 / Pbcn (60) / materials id 555946](https://mdr.nims.go.jp/datasets/45531f99-0bd7-4845-a27a-7d2b406eec15) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 8.047822730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.283543659999999, 0.000000000000000 ] # b - 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symbol: Pb # 5 coordinates: [ 0.408335840000000, 0.159918600000000, 0.225449525000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.908335840000000, 0.159918600000000, 0.225449525000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.408335840000000, 0.159918600000000, 0.725449525000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 8 coordinates: [ 0.908335840000000, 0.159918600000000, 0.725449525000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 9 coordinates: [ 0.158335840000000, 0.659918600000000, 0.024550475000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.658335840000000, 0.659918600000000, 0.024550475000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.158335840000000, 0.659918600000000, 0.524550475000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 12 coordinates: [ 0.658335840000000, 0.659918600000000, 0.524550475000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 13 coordinates: [ 0.341664160000000, 0.659918600000000, 0.225449525000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.841664160000000, 0.659918600000000, 0.225449525000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.341664160000000, 0.659918600000000, 0.725449525000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.841664160000000, 0.659918600000000, 0.725449525000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.091664160000000, 0.159918600000000, 0.024550475000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 18 coordinates: [ 0.591664160000000, 0.159918600000000, 0.024550475000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 19 coordinates: [ 0.091664160000000, 0.159918600000000, 0.524550475000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 20 coordinates: [ 0.591664160000000, 0.159918600000000, 0.524550475000000 ] mass: 207.200000 reduced_to: 17 - symbol: Pb # 21 coordinates: [ 0.408335840000000, 0.840081400000000, 0.475449525000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 22 coordinates: [ 0.908335840000000, 0.840081400000000, 0.475449525000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 23 coordinates: [ 0.408335840000000, 0.840081400000000, 0.975449525000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 24 coordinates: [ 0.908335840000000, 0.840081400000000, 0.975449525000000 ] mass: 207.200000 reduced_to: 21 - symbol: Pb # 25 coordinates: [ 0.091664160000000, 0.840081400000000, 0.274550475000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 26 coordinates: [ 0.591664160000000, 0.840081400000000, 0.274550475000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 27 coordinates: [ 0.091664160000000, 0.840081400000000, 0.774550475000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 28 coordinates: [ 0.591664160000000, 0.840081400000000, 0.774550475000000 ] mass: 207.200000 reduced_to: 25 - symbol: Pb # 29 coordinates: [ 0.341664160000000, 0.340081400000000, 0.475449525000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 30 coordinates: [ 0.841664160000000, 0.340081400000000, 0.475449525000000 ] mass: 207.200000 reduced_to: 29 - symbol: Pb # 31 coordinates: [ 0.341664160000000, 0.340081400000000, 0.975449525000000 ] mass: 207.200000 reduced_to: 29 - 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