# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ab6ba491-0185-4d30-b5b9-f9c67834ce15/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 PbO / P4/nmm (129) / materials id 19921](https://mdr.nims.go.jp/datasets/f4723f6f-8050-49d9-909c-68196ed68b1b) ## 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: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.989044020000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.989044020000000, 0.000000000000000 ] # b - 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symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: Pb # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.234717480000000 ] mass: 207.200000 reduced_to: 3 - symbol: Pb # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.765282520000000 ] mass: 207.200000 reduced_to: 4supercell: lattice: - [ 11.967132060000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.967132060000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.158312430000001 ] # c points: - symbol: O # 1 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Pb # 59 coordinates: [ 0.500000000000000, 0.333333333333333, 0.078239160000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 60 coordinates: [ 0.833333333333333, 0.333333333333333, 0.078239160000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 61 coordinates: [ 0.166666666666667, 0.666666666666667, 0.078239160000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 62 coordinates: [ 0.500000000000000, 0.666666666666667, 0.078239160000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 63 coordinates: [ 0.833333333333333, 0.666666666666667, 0.078239160000000 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 64 coordinates: [ 0.166666666666667, 0.000000000000000, 0.411572493333333 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.411572493333333 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 66 coordinates: [ 0.833333333333333, 0.000000000000000, 0.411572493333333 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 67 coordinates: [ 0.166666666666667, 0.333333333333333, 0.411572493333333 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 68 coordinates: [ 0.500000000000000, 0.333333333333333, 0.411572493333333 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 69 coordinates: [ 0.833333333333333, 0.333333333333333, 0.411572493333333 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 70 coordinates: [ 0.166666666666667, 0.666666666666667, 0.411572493333333 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 71 coordinates: [ 0.500000000000000, 0.666666666666667, 0.411572493333333 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 72 coordinates: [ 0.833333333333333, 0.666666666666667, 0.411572493333333 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.744905826666667 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.744905826666667 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.744905826666667 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.744905826666667 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.744905826666667 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.744905826666667 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.744905826666667 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.744905826666667 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.744905826666667 ] mass: 207.200000 reduced_to: 55 - symbol: Pb # 82 coordinates: [ 0.000000000000000, 0.166666666666667, 0.255094173333333 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 83 coordinates: [ 0.333333333333333, 0.166666666666667, 0.255094173333333 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 84 coordinates: [ 0.666666666666667, 0.166666666666667, 0.255094173333333 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 85 coordinates: [ 0.000000000000000, 0.500000000000000, 0.255094173333333 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 86 coordinates: [ 0.333333333333333, 0.500000000000000, 0.255094173333333 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 87 coordinates: [ 0.666666666666667, 0.500000000000000, 0.255094173333333 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 88 coordinates: [ 0.000000000000000, 0.833333333333333, 0.255094173333333 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 89 coordinates: [ 0.333333333333333, 0.833333333333333, 0.255094173333333 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 90 coordinates: [ 0.666666666666667, 0.833333333333333, 0.255094173333333 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 91 coordinates: [ 0.000000000000000, 0.166666666666667, 0.588427506666667 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 92 coordinates: [ 0.333333333333333, 0.166666666666667, 0.588427506666667 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 93 coordinates: [ 0.666666666666667, 0.166666666666667, 0.588427506666667 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 94 coordinates: [ 0.000000000000000, 0.500000000000000, 0.588427506666667 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 95 coordinates: [ 0.333333333333333, 0.500000000000000, 0.588427506666667 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 96 coordinates: [ 0.666666666666667, 0.500000000000000, 0.588427506666667 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 97 coordinates: [ 0.000000000000000, 0.833333333333333, 0.588427506666667 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 98 coordinates: [ 0.333333333333333, 0.833333333333333, 0.588427506666667 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 99 coordinates: [ 0.666666666666667, 0.833333333333333, 0.588427506666667 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 100 coordinates: [ 0.000000000000000, 0.166666666666667, 0.921760840000000 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 101 coordinates: [ 0.333333333333333, 0.166666666666667, 0.921760840000000 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 102 coordinates: [ 0.666666666666667, 0.166666666666667, 0.921760840000000 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.921760840000000 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 104 coordinates: [ 0.333333333333333, 0.500000000000000, 0.921760840000000 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 105 coordinates: [ 0.666666666666667, 0.500000000000000, 0.921760840000000 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 106 coordinates: [ 0.000000000000000, 0.833333333333333, 0.921760840000000 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 107 coordinates: [ 0.333333333333333, 0.833333333333333, 0.921760840000000 ] mass: 207.200000 reduced_to: 82 - symbol: Pb # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.921760840000000 ] mass: 207.200000 reduced_to: 82born_effective_charge:- # 1 (O) - [ -3.150255790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.150255790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.265564500000000 ]- # 2 (O) - [ -3.150255790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.150255790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.265564500000000 ]- # 3 (Pb) - 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