# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5d5ca940-ffaf-4712-8797-20dbba1ad7e0/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 ZrPbO3 / Amm2 (38) / materials id 20337](https://mdr.nims.go.jp/datasets/fb165ce2-18e5-4be4-94f5-fbe356bdbd06) ## 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: "Amm2" number: 38 Hall_symbol: "A 2 -2"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.000000000000000, 5.862983420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.994012770000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.233554630000000, 0.204668880000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.766445370000000, 0.204668880000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.942438120000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.733554630000000, 0.704668880000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.266445370000000, 0.704668880000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.442438120000000 ] mass: 15.999400 reduced_to: 3 - symbol: Zr # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.992002350000000 ] mass: 91.224000 reduced_to: 7 - symbol: Zr # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.492002350000000 ] mass: 91.224000 reduced_to: 7 - symbol: Pb # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.549221760000000 ] mass: 207.200000 reduced_to: 9 - symbol: Pb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.049221760000000 ] mass: 207.200000 reduced_to: 9supercell: lattice: - [ 12.355955040000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.725966840000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.988025540000001 ] # c points: - symbol: O # 1 coordinates: [ 0.166666666666667, 0.116777315000000, 0.102334440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.116777315000000, 0.102334440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.833333333333333, 0.116777315000000, 0.102334440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.166666666666667, 0.616777315000000, 0.102334440000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.500000000000000, 0.616777315000000, 0.102334440000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: O # 69 coordinates: [ 0.666666666666667, 0.000000000000000, 0.721219060000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 70 coordinates: [ 0.000000000000000, 0.500000000000000, 0.721219060000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 71 coordinates: [ 0.333333333333333, 0.500000000000000, 0.721219060000000 ] mass: 15.999400 reduced_to: 25 - symbol: O # 72 coordinates: [ 0.666666666666667, 0.500000000000000, 0.721219060000000 ] mass: 15.999400 reduced_to: 25 - symbol: Zr # 73 coordinates: [ 0.166666666666667, 0.250000000000000, 0.496001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.496001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 75 coordinates: [ 0.833333333333333, 0.250000000000000, 0.496001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 76 coordinates: [ 0.166666666666667, 0.750000000000000, 0.496001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 77 coordinates: [ 0.500000000000000, 0.750000000000000, 0.496001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 78 coordinates: [ 0.833333333333333, 0.750000000000000, 0.496001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 79 coordinates: [ 0.166666666666667, 0.250000000000000, 0.996001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 80 coordinates: [ 0.500000000000000, 0.250000000000000, 0.996001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 81 coordinates: [ 0.833333333333333, 0.250000000000000, 0.996001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 82 coordinates: [ 0.166666666666667, 0.750000000000000, 0.996001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 83 coordinates: [ 0.500000000000000, 0.750000000000000, 0.996001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 84 coordinates: [ 0.833333333333333, 0.750000000000000, 0.996001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 85 coordinates: [ 0.166666666666667, 0.000000000000000, 0.246001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.246001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 87 coordinates: [ 0.833333333333333, 0.000000000000000, 0.246001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 88 coordinates: [ 0.166666666666667, 0.500000000000000, 0.246001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 89 coordinates: [ 0.500000000000000, 0.500000000000000, 0.246001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 90 coordinates: [ 0.833333333333333, 0.500000000000000, 0.246001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 91 coordinates: [ 0.166666666666667, 0.000000000000000, 0.746001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 92 coordinates: [ 0.500000000000000, 0.000000000000000, 0.746001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 93 coordinates: [ 0.833333333333333, 0.000000000000000, 0.746001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 94 coordinates: [ 0.166666666666667, 0.500000000000000, 0.746001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 95 coordinates: [ 0.500000000000000, 0.500000000000000, 0.746001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Zr # 96 coordinates: [ 0.833333333333333, 0.500000000000000, 0.746001175000000 ] mass: 91.224000 reduced_to: 73 - symbol: Pb # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.274610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 98 coordinates: [ 0.333333333333333, 0.250000000000000, 0.274610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 99 coordinates: [ 0.666666666666667, 0.250000000000000, 0.274610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 100 coordinates: [ 0.000000000000000, 0.750000000000000, 0.274610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 101 coordinates: [ 0.333333333333333, 0.750000000000000, 0.274610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 102 coordinates: [ 0.666666666666667, 0.750000000000000, 0.274610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 103 coordinates: [ 0.000000000000000, 0.250000000000000, 0.774610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 104 coordinates: [ 0.333333333333333, 0.250000000000000, 0.774610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 105 coordinates: [ 0.666666666666667, 0.250000000000000, 0.774610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 106 coordinates: [ 0.000000000000000, 0.750000000000000, 0.774610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 107 coordinates: [ 0.333333333333333, 0.750000000000000, 0.774610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 108 coordinates: [ 0.666666666666667, 0.750000000000000, 0.774610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.024610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 110 coordinates: [ 0.333333333333333, 0.000000000000000, 0.024610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 111 coordinates: [ 0.666666666666667, 0.000000000000000, 0.024610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 112 coordinates: [ 0.000000000000000, 0.500000000000000, 0.024610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 113 coordinates: [ 0.333333333333333, 0.500000000000000, 0.024610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 114 coordinates: [ 0.666666666666667, 0.500000000000000, 0.024610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 115 coordinates: [ 0.000000000000000, 0.000000000000000, 0.524610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 116 coordinates: [ 0.333333333333333, 0.000000000000000, 0.524610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 117 coordinates: [ 0.666666666666667, 0.000000000000000, 0.524610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 118 coordinates: [ 0.000000000000000, 0.500000000000000, 0.524610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 119 coordinates: [ 0.333333333333333, 0.500000000000000, 0.524610880000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 120 coordinates: [ 0.666666666666667, 0.500000000000000, 0.524610880000000 ] mass: 207.200000 reduced_to: 97born_effective_charge:- # 1 (O) - [ -2.492925250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.647386380000000, 1.238837940000000 ] - [ 0.000000000000000, 1.253259920000000, -3.056838480000000 ]- # 2 (O) - [ -2.492925250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.647386380000000, -1.238837940000000 ] - [ 0.000000000000000, -1.253259920000000, -3.056838480000000 ]- # 3 (O) - [ -4.569687780000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.946516240000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.548714930000000 ]- # 4 (Zr) - [ 5.618188640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.997585960000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.552936820000000 ]- # 5 (Pb) - [ 3.937349640000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.243703040000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.109455070000000 ]dielectric_constant: - [ 6.282169460000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.138482660000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.815636920000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0320699900000000, -0.0002963300000000, 0.0001969500000000 ] - [ 0.0021585800000000, 0.0003583200000000, 0.0004160100000000 ] - [ 0.0021613200000000, -0.0015607000000000, 0.0000939400000000 ] - [ -0.0008680500000000, -0.0006124500000000, 0.0002584800000000 ] - [ 0.0004160600000000, -0.0012153600000000, 0.0004346600000000 ] - [ 0.0004223000000000, -0.0000096300000000, 0.0000824600000000 ] - [ -0.0008959300000000, -0.0006065400000000, 0.0002580100000000 ] - [ 0.0004327700000000, -0.0007797100000000, 0.0001406300000000 ] - [ 0.0004365400000000, -0.0004332400000000, 0.0003719100000000 ] - [ -0.0003358400000000, -0.0006061300000000, 0.0002606100000000 ] - [ 0.0002159100000000, -0.0007398500000000, 0.0002387700000000 ] - [ 0.0002199600000000, -0.0004786300000000, 0.0002759100000000 ] - [ -0.0025584400000000, 0.0005464100000000, 0.0002290600000000 ] - 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