# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d42c9843-ac09-46ac-8759-c758aa416602/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 Rb2PbO3 / Pnma (62) / materials id 21461](https://mdr.nims.go.jp/datasets/65c7754f-5e5c-44dc-8db1-dfd167a08b58) ## 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.072806360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.953291580000000, 0.000000000000000 ] # b - 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symbol: Rb # 20 coordinates: [ 0.766326490000000, 0.913144640000000, 0.392300090000000 ] mass: 85.467800 - symbol: Pb # 21 coordinates: [ 0.267051160000000, 0.250000000000000, 0.156918150000000 ] mass: 207.200000 - symbol: Pb # 22 coordinates: [ 0.767051160000000, 0.250000000000000, 0.343081850000000 ] mass: 207.200000 - symbol: Pb # 23 coordinates: [ 0.232948840000000, 0.750000000000000, 0.656918150000000 ] mass: 207.200000 - symbol: Pb # 24 coordinates: [ 0.732948840000000, 0.750000000000000, 0.843081850000000 ] mass: 207.200000 reciprocal_lattice: # without 2pi - [ 0.164668514146399, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.091296757024704, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.135697412216018 ] # c*unit_cell: lattice: - [ 6.072806360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.953291580000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.369337290000000 ] # c points: - 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symbol: O # 47 coordinates: [ 0.253582285000000, 0.379963820000000, 0.636459660000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.753582285000000, 0.379963820000000, 0.636459660000000 ] mass: 15.999400 reduced_to: 45 - symbol: Rb # 49 coordinates: [ 0.133163245000000, 0.913144640000000, 0.053849955000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 50 coordinates: [ 0.633163245000000, 0.913144640000000, 0.053849955000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 51 coordinates: [ 0.133163245000000, 0.913144640000000, 0.553849955000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 52 coordinates: [ 0.633163245000000, 0.913144640000000, 0.553849955000000 ] mass: 85.467800 reduced_to: 49 - symbol: Rb # 53 coordinates: [ 0.133163245000000, 0.586855360000000, 0.053849955000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 54 coordinates: [ 0.633163245000000, 0.586855360000000, 0.053849955000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 55 coordinates: [ 0.133163245000000, 0.586855360000000, 0.553849955000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 56 coordinates: [ 0.633163245000000, 0.586855360000000, 0.553849955000000 ] mass: 85.467800 reduced_to: 53 - symbol: Rb # 57 coordinates: [ 0.366836755000000, 0.086855360000000, 0.446150045000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 58 coordinates: [ 0.866836755000000, 0.086855360000000, 0.446150045000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 59 coordinates: [ 0.366836755000000, 0.086855360000000, 0.946150045000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 60 coordinates: [ 0.866836755000000, 0.086855360000000, 0.946150045000000 ] mass: 85.467800 reduced_to: 57 - symbol: Rb # 61 coordinates: [ 0.116836755000000, 0.413144640000000, 0.303849955000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 62 coordinates: [ 0.616836755000000, 0.413144640000000, 0.303849955000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 63 coordinates: [ 0.116836755000000, 0.413144640000000, 0.803849955000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 64 coordinates: [ 0.616836755000000, 0.413144640000000, 0.803849955000000 ] mass: 85.467800 reduced_to: 61 - symbol: Rb # 65 coordinates: [ 0.116836755000000, 0.086855360000000, 0.303849955000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 66 coordinates: [ 0.616836755000000, 0.086855360000000, 0.303849955000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 67 coordinates: [ 0.116836755000000, 0.086855360000000, 0.803849955000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 68 coordinates: [ 0.616836755000000, 0.086855360000000, 0.803849955000000 ] mass: 85.467800 reduced_to: 65 - symbol: Rb # 69 coordinates: [ 0.366836755000000, 0.413144640000000, 0.446150045000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 70 coordinates: [ 0.866836755000000, 0.413144640000000, 0.446150045000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 71 coordinates: [ 0.366836755000000, 0.413144640000000, 0.946150045000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 72 coordinates: [ 0.866836755000000, 0.413144640000000, 0.946150045000000 ] mass: 85.467800 reduced_to: 69 - symbol: Rb # 73 coordinates: [ 0.383163245000000, 0.586855360000000, 0.196150045000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 74 coordinates: [ 0.883163245000000, 0.586855360000000, 0.196150045000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 75 coordinates: [ 0.383163245000000, 0.586855360000000, 0.696150045000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 76 coordinates: [ 0.883163245000000, 0.586855360000000, 0.696150045000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 77 coordinates: [ 0.383163245000000, 0.913144640000000, 0.196150045000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 78 coordinates: [ 0.883163245000000, 0.913144640000000, 0.196150045000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 79 coordinates: [ 0.383163245000000, 0.913144640000000, 0.696150045000000 ] mass: 85.467800 reduced_to: 77 - symbol: Rb # 80 coordinates: [ 0.883163245000000, 0.913144640000000, 0.696150045000000 ] mass: 85.467800 reduced_to: 77 - symbol: Pb # 81 coordinates: [ 0.133525580000000, 0.250000000000000, 0.078459075000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 82 coordinates: [ 0.633525580000000, 0.250000000000000, 0.078459075000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 83 coordinates: [ 0.133525580000000, 0.250000000000000, 0.578459075000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 84 coordinates: [ 0.633525580000000, 0.250000000000000, 0.578459075000000 ] mass: 207.200000 reduced_to: 81 - symbol: Pb # 85 coordinates: [ 0.383525580000000, 0.250000000000000, 0.171540925000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 86 coordinates: [ 0.883525580000000, 0.250000000000000, 0.171540925000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 87 coordinates: [ 0.383525580000000, 0.250000000000000, 0.671540925000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 88 coordinates: [ 0.883525580000000, 0.250000000000000, 0.671540925000000 ] mass: 207.200000 reduced_to: 85 - symbol: Pb # 89 coordinates: [ 0.116474420000000, 0.750000000000000, 0.328459075000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 90 coordinates: [ 0.616474420000000, 0.750000000000000, 0.328459075000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 91 coordinates: [ 0.116474420000000, 0.750000000000000, 0.828459075000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 92 coordinates: [ 0.616474420000000, 0.750000000000000, 0.828459075000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 93 coordinates: [ 0.366474420000000, 0.750000000000000, 0.421540925000000 ] mass: 207.200000 reduced_to: 93 - symbol: Pb # 94 coordinates: [ 0.866474420000000, 0.750000000000000, 0.421540925000000 ] mass: 207.200000 reduced_to: 93 - symbol: Pb # 95 coordinates: [ 0.366474420000000, 0.750000000000000, 0.921540925000000 ] mass: 207.200000 reduced_to: 93 - symbol: Pb # 96 coordinates: [ 0.866474420000000, 0.750000000000000, 0.921540925000000 ] mass: 207.200000 reduced_to: 93born_effective_charge:- # 1 (O) - [ -1.617064980000000, 0.000000000000000, 0.114620240000000 ] - [ 0.000000000000000, -1.422268240000000, 0.000000000000000 ] - [ -0.136578230000000, 0.000000000000000, -2.424749460000000 ]- # 2 (O) - [ -1.617064980000000, 0.000000000000000, -0.114620240000000 ] - [ 0.000000000000000, -1.422268240000000, 0.000000000000000 ] - [ 0.136578230000000, 0.000000000000000, -2.424749460000000 ]- # 3 (O) - [ -1.617064980000000, 0.000000000000000, -0.114620240000000 ] - [ 0.000000000000000, -1.422268240000000, 0.000000000000000 ] - [ 0.136578230000000, 0.000000000000000, -2.424749460000000 ]- # 4 (O) - [ -1.617064980000000, 0.000000000000000, 0.114620240000000 ] - [ 0.000000000000000, -1.422268240000000, 0.000000000000000 ] - [ -0.136578230000000, 0.000000000000000, -2.424749460000000 ]- # 5 (O) - [ -2.635444660000000, -0.053946290000000, 0.504805200000000 ] - [ -0.045355550000000, -1.696002000000000, -0.075240580000000 ] - [ 0.331272330000000, -0.078411040000000, -1.488731420000000 ]- # 6 (O) - [ -2.635444660000000, 0.053946290000000, -0.504805200000000 ] - [ 0.045355550000000, -1.696002000000000, -0.075240580000000 ] - [ -0.331272330000000, -0.078411040000000, -1.488731420000000 ]- # 7 (O) - [ -2.635444660000000, -0.053946290000000, -0.504805200000000 ] - [ -0.045355550000000, -1.696002000000000, 0.075240580000000 ] - [ -0.331272330000000, 0.078411040000000, -1.488731420000000 ]- # 8 (O) - 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