# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/011d9251-1a76-46b4-9b6d-e8e21f4b9384/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 Pb2SO5 / C2/m (12) / materials id 555153](https://mdr.nims.go.jp/datasets/c0b5f61e-aa8e-483b-bd0c-ad005ba65b42) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.863672445000000, -2.829665455000000, 0.001562390000000 ] # a - [ 6.863672445000000, 2.829665455000000, 0.001562390000000 ] # b - [ -2.969215570000000, 0.000000000000000, 6.383068680000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.525289210000000, 0.525289210000000, 0.273396000000000 ] mass: 207.200000 - symbol: Pb # 2 coordinates: [ 0.474710790000000, 0.474710790000000, 0.726604000000000 ] mass: 207.200000 - symbol: Pb # 3 coordinates: [ 0.853217590000000, 0.853217590000000, 0.895976560000000 ] mass: 207.200000 - symbol: Pb # 4 coordinates: [ 0.146782410000000, 0.146782410000000, 0.104023440000000 ] mass: 207.200000 - symbol: S # 5 coordinates: [ 0.169334930000000, 0.169334930000000, 0.657866750000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.830665070000000, 0.830665070000000, 0.342133250000000 ] mass: 32.065000 - symbol: O # 7 coordinates: [ 0.894777340000000, 0.894777340000000, 0.573142670000000 ] mass: 15.999400 - symbol: O # 8 coordinates: [ 0.641642240000000, 0.070606720000000, 0.248147030000000 ] mass: 15.999400 - symbol: O # 9 coordinates: [ 0.105222660000000, 0.105222660000000, 0.426857330000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.747086620000000, 0.252913380000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.286627030000000, 0.286627030000000, 0.710296860000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.929393280000000, 0.358357760000000, 0.751852970000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.713372970000000, 0.713372970000000, 0.289703140000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.358357760000000, 0.929393280000000, 0.751852970000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.070606720000000, 0.641642240000000, 0.248147030000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.252913380000000, 0.747086620000000, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.072839586360026, -0.176699333525984, 0.033882830465260 ] # a* - [ 0.072839586360026, 0.176699333525984, 0.033882830465260 ] # b* - [ -0.000035658034415, 0.000000000000000, 0.156647871695628 ] # c*unit_cell: lattice: - [ 13.727344889999999, 0.000000000000000, 0.003124780000000 ] # a - [ 0.000000000000000, 5.659330910000000, 0.000000000000000 ] # b - [ -2.969215570000000, 0.000000000000000, 6.383068680000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.025289210000000, 0.500000000000000, 0.273396000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.474710790000000, 0.000000000000000, 0.726604000000000 ] mass: 207.200000 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.353217590000000, 0.500000000000000, 0.895976560000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.146782410000000, 0.000000000000000, 0.104023440000000 ] mass: 207.200000 reduced_to: 4 - symbol: Pb # 5 coordinates: [ 0.525289210000000, 0.000000000000000, 0.273396000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 6 coordinates: [ 0.974710790000000, 0.500000000000000, 0.726604000000000 ] mass: 207.200000 reduced_to: 2 - 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symbol: O # 25 coordinates: [ 0.605222660000000, 0.500000000000000, 0.426857330000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 26 coordinates: [ 0.500000000000000, 0.752913380000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 27 coordinates: [ 0.786627030000000, 0.500000000000000, 0.710296860000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 28 coordinates: [ 0.643875520000000, 0.714482240000000, 0.751852970000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 29 coordinates: [ 0.713372970000000, 0.000000000000000, 0.289703140000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 30 coordinates: [ 0.643875520000000, 0.285517760000000, 0.751852970000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 31 coordinates: [ 0.856124480000000, 0.785517760000000, 0.248147030000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 32 coordinates: [ 0.000000000000000, 0.747086620000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 22supercell: lattice: - [ 13.727344889999999, 0.000000000000000, 0.003124780000000 ] # a - [ 0.000000000000000, 11.318661820000001, 0.000000000000000 ] # b - [ -5.938431140000000, 0.000000000000000, 12.766137360000000 ] # c points: - symbol: Pb # 1 coordinates: [ 0.025289210000000, 0.250000000000000, 0.136698000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 2 coordinates: [ 0.025289210000000, 0.750000000000000, 0.136698000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 3 coordinates: [ 0.025289210000000, 0.250000000000000, 0.636698000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 4 coordinates: [ 0.025289210000000, 0.750000000000000, 0.636698000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 5 coordinates: [ 0.474710790000000, 0.000000000000000, 0.363302000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 6 coordinates: [ 0.474710790000000, 0.500000000000000, 0.363302000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 7 coordinates: [ 0.474710790000000, 0.000000000000000, 0.863302000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 8 coordinates: [ 0.474710790000000, 0.500000000000000, 0.863302000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 9 coordinates: [ 0.353217590000000, 0.250000000000000, 0.447988280000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.353217590000000, 0.750000000000000, 0.447988280000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 11 coordinates: [ 0.353217590000000, 0.250000000000000, 0.947988280000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 12 coordinates: [ 0.353217590000000, 0.750000000000000, 0.947988280000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 13 coordinates: [ 0.146782410000000, 0.000000000000000, 0.052011720000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 14 coordinates: [ 0.146782410000000, 0.500000000000000, 0.052011720000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 15 coordinates: [ 0.146782410000000, 0.000000000000000, 0.552011720000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 16 coordinates: [ 0.146782410000000, 0.500000000000000, 0.552011720000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 17 coordinates: [ 0.525289210000000, 0.000000000000000, 0.136698000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 18 coordinates: [ 0.525289210000000, 0.500000000000000, 0.136698000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 19 coordinates: [ 0.525289210000000, 0.000000000000000, 0.636698000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 20 coordinates: [ 0.525289210000000, 0.500000000000000, 0.636698000000000 ] mass: 207.200000 reduced_to: 1 - symbol: Pb # 21 coordinates: [ 0.974710790000000, 0.250000000000000, 0.363302000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 22 coordinates: [ 0.974710790000000, 0.750000000000000, 0.363302000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 23 coordinates: [ 0.974710790000000, 0.250000000000000, 0.863302000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 24 coordinates: [ 0.974710790000000, 0.750000000000000, 0.863302000000000 ] mass: 207.200000 reduced_to: 5 - symbol: Pb # 25 coordinates: [ 0.853217590000000, 0.000000000000000, 0.447988280000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 26 coordinates: [ 0.853217590000000, 0.500000000000000, 0.447988280000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 27 coordinates: [ 0.853217590000000, 0.000000000000000, 0.947988280000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 28 coordinates: [ 0.853217590000000, 0.500000000000000, 0.947988280000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 29 coordinates: [ 0.646782410000000, 0.250000000000000, 0.052011720000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 30 coordinates: [ 0.646782410000000, 0.750000000000000, 0.052011720000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 31 coordinates: [ 0.646782410000000, 0.250000000000000, 0.552011720000000 ] mass: 207.200000 reduced_to: 13 - symbol: Pb # 32 coordinates: [ 0.646782410000000, 0.750000000000000, 0.552011720000000 ] mass: 207.200000 reduced_to: 13 - symbol: S # 33 coordinates: [ 0.169334930000000, 0.000000000000000, 0.328933375000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.169334930000000, 0.500000000000000, 0.328933375000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.169334930000000, 0.000000000000000, 0.828933375000000 ] mass: 32.065000 reduced_to: 33 - 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