# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b151a4e8-01eb-45ef-aaa0-51ac468818dd/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 Nb2Bi2PbO9 / I4/mmm (139) / materials id 23101](https://mdr.nims.go.jp/datasets/6919e588-b575-45fc-9258-c6bcd6a3d75f) ## 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: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 9 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 15.999400 - symbol: Nb # 10 coordinates: [ 0.411546970000000, 0.411546970000000, 0.000000000000000 ] mass: 92.906380 - symbol: Nb # 11 coordinates: [ 0.588453030000000, 0.588453030000000, 0.000000000000000 ] mass: 92.906380 - symbol: Pb # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 - symbol: Bi # 13 coordinates: [ 0.200743070000000, 0.200743070000000, 0.000000000000000 ] mass: 208.980400 - symbol: Bi # 14 coordinates: [ 0.799256930000000, 0.799256930000000, 0.000000000000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.254395689767723, 0.040776861219686 ] # a* - [ 0.254395689767723, 0.000000000000000, 0.040776861219686 ] # b* - [ 0.254395689767723, 0.254395689767723, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.930884210000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.930884210000000, 0.000000000000000 ] # b - 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symbol: Bi # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.700743070000000 ] mass: 208.980400 reduced_to: 25 - symbol: Bi # 28 coordinates: [ 0.000000000000000, 0.000000000000000, 0.799256930000000 ] mass: 208.980400 reduced_to: 26supercell: lattice: - [ 7.861768420000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.861768420000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 24.523711980000002 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.080190660000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.080190660000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.080190660000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.080190660000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.419809340000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: O # 69 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 70 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 33 - symbol: Nb # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.411546970000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.411546970000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.411546970000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.411546970000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.088453030000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.088453030000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.088453030000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.088453030000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 81 coordinates: [ 0.250000000000000, 0.250000000000000, 0.911546970000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 82 coordinates: [ 0.750000000000000, 0.250000000000000, 0.911546970000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 83 coordinates: [ 0.250000000000000, 0.750000000000000, 0.911546970000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 84 coordinates: [ 0.750000000000000, 0.750000000000000, 0.911546970000000 ] mass: 92.906380 reduced_to: 73 - symbol: Nb # 85 coordinates: [ 0.000000000000000, 0.000000000000000, 0.588453030000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.588453030000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 87 coordinates: [ 0.000000000000000, 0.500000000000000, 0.588453030000000 ] mass: 92.906380 reduced_to: 77 - symbol: Nb # 88 coordinates: [ 0.500000000000000, 0.500000000000000, 0.588453030000000 ] mass: 92.906380 reduced_to: 77 - symbol: Pb # 89 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 90 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 91 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 92 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 89 - symbol: Pb # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 207.200000 reduced_to: 89 - symbol: Bi # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200743070000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.200743070000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.200743070000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.200743070000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 101 coordinates: [ 0.250000000000000, 0.250000000000000, 0.299256930000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 102 coordinates: [ 0.750000000000000, 0.250000000000000, 0.299256930000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 103 coordinates: [ 0.250000000000000, 0.750000000000000, 0.299256930000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 104 coordinates: [ 0.750000000000000, 0.750000000000000, 0.299256930000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.700743070000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.700743070000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.700743070000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.700743070000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.799256930000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.799256930000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.799256930000000 ] mass: 208.980400 reduced_to: 101 - symbol: Bi # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.799256930000000 ] mass: 208.980400 reduced_to: 101born_effective_charge:- # 1 (O) - [ -7.097186540000001, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000001, -2.092385370000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.829131910000000 ]- # 2 (O) - [ -2.092385370000000, -0.000000000000001, 0.000000000000000 ] - [ -0.000000000000001, -7.097186540000001, 0.000000000000002 ] - [ 0.000000000000000, 0.000000000000000, -1.829131910000000 ]- # 3 (O) - [ -7.097186540000002, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000002, -2.092385370000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.829131910000000 ]- # 4 (O) - [ -2.092385370000000, -0.000000000000001, 0.000000000000000 ] - [ -0.000000000000001, -7.097186540000001, 0.000000000000002 ] - [ 0.000000000000000, 0.000000000000000, -1.829131910000000 ]- # 5 (O) - [ -3.169991500000001, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -3.169991500000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.454364630000000 ]- # 6 (O) - 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