# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/97fd2190-46b2-4efd-9dc1-a2e916fd5ac4/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 ZrPbS3 / Pnma (62) / materials id 20244](https://mdr.nims.go.jp/datasets/41e5d35e-5055-4942-ae41-6075fc8796f8) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 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:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 8.980827209999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.751259399999999, 0.000000000000000 ] # b - 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symbol: Pb # 20 coordinates: [ 0.484639250000000, 0.750000000000000, 0.328297830000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.111348317545461, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.266577139400171, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.073280104551129 ] # c*unit_cell: lattice: - [ 8.980827209999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.751259400000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.646268740000000 ] # c points: - symbol: S # 1 coordinates: [ 0.510305490000000, 0.250000000000000, 0.892413340000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.489694510000000, 0.750000000000000, 0.107586660000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.010305490000000, 0.250000000000000, 0.607586660000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.989694510000000, 0.750000000000000, 0.392413340000000 ] mass: 32.065000 reduced_to: 4 - 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symbol: Zr # 90 coordinates: [ 0.583201810000000, 0.750000000000000, 0.450045880000000 ] mass: 91.224000 reduced_to: 85 - symbol: Zr # 91 coordinates: [ 0.416798190000000, 0.250000000000000, 0.549954120000000 ] mass: 91.224000 reduced_to: 91 - symbol: Zr # 92 coordinates: [ 0.916798190000000, 0.250000000000000, 0.549954120000000 ] mass: 91.224000 reduced_to: 91 - symbol: Zr # 93 coordinates: [ 0.416798190000000, 0.583333333333333, 0.549954120000000 ] mass: 91.224000 reduced_to: 91 - symbol: Zr # 94 coordinates: [ 0.916798190000000, 0.583333333333333, 0.549954120000000 ] mass: 91.224000 reduced_to: 91 - symbol: Zr # 95 coordinates: [ 0.416798190000000, 0.916666666666667, 0.549954120000000 ] mass: 91.224000 reduced_to: 91 - symbol: Zr # 96 coordinates: [ 0.916798190000000, 0.916666666666667, 0.549954120000000 ] mass: 91.224000 reduced_to: 91 - symbol: Pb # 97 coordinates: [ 0.007680375000000, 0.083333333333333, 0.828297830000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 98 coordinates: [ 0.507680375000000, 0.083333333333333, 0.828297830000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 99 coordinates: [ 0.007680375000000, 0.416666666666667, 0.828297830000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 100 coordinates: [ 0.507680375000000, 0.416666666666667, 0.828297830000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 101 coordinates: [ 0.007680375000000, 0.750000000000000, 0.828297830000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 102 coordinates: [ 0.507680375000000, 0.750000000000000, 0.828297830000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 103 coordinates: [ 0.492319625000000, 0.250000000000000, 0.171702170000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 104 coordinates: [ 0.992319625000000, 0.250000000000000, 0.171702170000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 105 coordinates: [ 0.492319625000000, 0.583333333333333, 0.171702170000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 106 coordinates: [ 0.992319625000000, 0.583333333333333, 0.171702170000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 107 coordinates: [ 0.492319625000000, 0.916666666666667, 0.171702170000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 108 coordinates: [ 0.992319625000000, 0.916666666666667, 0.171702170000000 ] mass: 207.200000 reduced_to: 103 - symbol: Pb # 109 coordinates: [ 0.257680375000000, 0.083333333333333, 0.671702170000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 110 coordinates: [ 0.757680375000000, 0.083333333333333, 0.671702170000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 111 coordinates: [ 0.257680375000000, 0.416666666666667, 0.671702170000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 112 coordinates: [ 0.757680375000000, 0.416666666666667, 0.671702170000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 113 coordinates: [ 0.257680375000000, 0.750000000000000, 0.671702170000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 114 coordinates: [ 0.757680375000000, 0.750000000000000, 0.671702170000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 115 coordinates: [ 0.242319625000000, 0.250000000000000, 0.328297830000000 ] mass: 207.200000 reduced_to: 115 - symbol: Pb # 116 coordinates: [ 0.742319625000000, 0.250000000000000, 0.328297830000000 ] mass: 207.200000 reduced_to: 115 - symbol: Pb # 117 coordinates: [ 0.242319625000000, 0.583333333333333, 0.328297830000000 ] mass: 207.200000 reduced_to: 115 - symbol: Pb # 118 coordinates: [ 0.742319625000000, 0.583333333333333, 0.328297830000000 ] mass: 207.200000 reduced_to: 115 - symbol: Pb # 119 coordinates: [ 0.242319625000000, 0.916666666666667, 0.328297830000000 ] mass: 207.200000 reduced_to: 115 - symbol: Pb # 120 coordinates: [ 0.742319625000000, 0.916666666666667, 0.328297830000000 ] mass: 207.200000 reduced_to: 115born_effective_charge:- # 1 (S) - [ -2.777792440000000, 0.000000000000000, -0.465156650000000 ] - [ 0.000000000000000, -3.828196550000000, 0.000000000000000 ] - [ -0.549937310000000, 0.000000000000000, -2.700109830000000 ]- # 2 (S) - [ -2.777792440000000, 0.000000000000000, -0.465156650000000 ] - [ 0.000000000000000, -3.828196550000001, 0.000000000000000 ] - [ -0.549937310000000, 0.000000000000000, -2.700109830000000 ]- # 3 (S) - 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