# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49db8b03-3a4f-4b59-b142-948aeaaf6d1c/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 NaBiO2 / C2/c (15) / materials id 22984](https://mdr.nims.go.jp/datasets/50aa2d5d-f5c0-495d-bade-6bd0af944add) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.587217000000000, -3.526313790000000, 0.002637530000000 ] # a - [ 3.587217000000000, 3.526313790000000, 0.002637530000000 ] # b - [ -3.492621120000000, 0.000000000000000, 4.769017790000000 ] # c points: - symbol: O # 1 coordinates: [ 0.131047200000000, 0.301637700000000, 0.241787790000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.698362300000000, 0.868952800000000, 0.258212210000000 ] mass: 15.999400 - symbol: O # 3 coordinates: [ 0.301637700000000, 0.131047200000000, 0.741787790000000 ] mass: 15.999400 - symbol: O # 4 coordinates: [ 0.868952800000000, 0.698362300000000, 0.758212210000000 ] mass: 15.999400 - symbol: Na # 5 coordinates: [ 0.372515840000000, 0.627484160000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.627484160000000, 0.372515840000000, 0.250000000000000 ] mass: 22.989769 - symbol: Bi # 7 coordinates: [ 0.121390520000000, 0.878609480000000, 0.250000000000000 ] mass: 208.980400 - symbol: Bi # 8 coordinates: [ 0.878609480000000, 0.121390520000000, 0.750000000000000 ] mass: 208.980400 reciprocal_lattice: # without 2pi - [ 0.139308803848171, -0.141791125173804, 0.102023706336826 ] # a* - [ 0.139308803848171, 0.141791125173804, 0.102023706336826 ] # b* - [ -0.000154090911627, 0.000000000000000, 0.209573933845118 ] # c*unit_cell: lattice: - [ 7.174434000000000, 0.000000000000000, 0.005275060000000 ] # a - [ 0.000000000000000, 7.052627580000000, 0.000000000000000 ] # b - [ -3.492621120000000, 0.000000000000000, 4.769017790000000 ] # c points: - symbol: O # 1 coordinates: [ 0.716342450000000, 0.585295250000000, 0.241787790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.283657550000000, 0.585295250000000, 0.258212210000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.716342450000000, 0.414704750000000, 0.741787790000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.283657550000000, 0.414704750000000, 0.758212210000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.216342450000000, 0.085295250000000, 0.241787790000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Bi # 15 coordinates: [ 0.500000000000000, 0.378609480000000, 0.250000000000000 ] mass: 208.980400 reduced_to: 13 - symbol: Bi # 16 coordinates: [ 0.500000000000000, 0.621390520000000, 0.750000000000000 ] mass: 208.980400 reduced_to: 14supercell: lattice: - [ 14.348868000000000, 0.000000000000000, 0.010550120000000 ] # a - [ 0.000000000000000, 14.105255160000000, 0.000000000000000 ] # b - [ -6.985242240000000, 0.000000000000000, 9.538035580000001 ] # c points: - symbol: O # 1 coordinates: [ 0.358171225000000, 0.292647625000000, 0.120893895000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.858171225000000, 0.292647625000000, 0.120893895000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.358171225000000, 0.792647625000000, 0.120893895000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.858171225000000, 0.792647625000000, 0.120893895000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.358171225000000, 0.292647625000000, 0.620893895000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Na # 78 coordinates: [ 0.500000000000000, 0.186257920000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 79 coordinates: [ 0.000000000000000, 0.686257920000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 80 coordinates: [ 0.500000000000000, 0.686257920000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 81 coordinates: [ 0.250000000000000, 0.063742080000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 82 coordinates: [ 0.750000000000000, 0.063742080000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 83 coordinates: [ 0.250000000000000, 0.563742080000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 84 coordinates: [ 0.750000000000000, 0.563742080000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 85 coordinates: [ 0.250000000000000, 0.063742080000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 86 coordinates: [ 0.750000000000000, 0.063742080000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 87 coordinates: [ 0.250000000000000, 0.563742080000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 88 coordinates: [ 0.750000000000000, 0.563742080000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 89 coordinates: [ 0.250000000000000, 0.436257920000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 90 coordinates: [ 0.750000000000000, 0.436257920000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 91 coordinates: [ 0.250000000000000, 0.936257920000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 92 coordinates: [ 0.750000000000000, 0.936257920000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 93 coordinates: [ 0.250000000000000, 0.436257920000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 94 coordinates: [ 0.750000000000000, 0.436257920000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 95 coordinates: [ 0.250000000000000, 0.936257920000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Na # 96 coordinates: [ 0.750000000000000, 0.936257920000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 73 - symbol: Bi # 97 coordinates: [ 0.000000000000000, 0.439304740000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 98 coordinates: [ 0.500000000000000, 0.439304740000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 99 coordinates: [ 0.000000000000000, 0.939304740000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 100 coordinates: [ 0.500000000000000, 0.939304740000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 101 coordinates: [ 0.000000000000000, 0.439304740000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 102 coordinates: [ 0.500000000000000, 0.439304740000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 103 coordinates: [ 0.000000000000000, 0.939304740000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 104 coordinates: [ 0.500000000000000, 0.939304740000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 105 coordinates: [ 0.000000000000000, 0.060695260000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 106 coordinates: [ 0.500000000000000, 0.060695260000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 107 coordinates: [ 0.000000000000000, 0.560695260000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 108 coordinates: [ 0.500000000000000, 0.560695260000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 109 coordinates: [ 0.000000000000000, 0.060695260000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 110 coordinates: [ 0.500000000000000, 0.060695260000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 111 coordinates: [ 0.000000000000000, 0.560695260000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 112 coordinates: [ 0.500000000000000, 0.560695260000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 113 coordinates: [ 0.250000000000000, 0.189304740000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 114 coordinates: [ 0.750000000000000, 0.189304740000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 115 coordinates: [ 0.250000000000000, 0.689304740000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 116 coordinates: [ 0.750000000000000, 0.689304740000000, 0.125000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 117 coordinates: [ 0.250000000000000, 0.189304740000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 118 coordinates: [ 0.750000000000000, 0.189304740000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 119 coordinates: [ 0.250000000000000, 0.689304740000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 120 coordinates: [ 0.750000000000000, 0.689304740000000, 0.625000000000000 ] mass: 208.980400 reduced_to: 97 - symbol: Bi # 121 coordinates: [ 0.250000000000000, 0.310695260000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 122 coordinates: [ 0.750000000000000, 0.310695260000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 123 coordinates: [ 0.250000000000000, 0.810695260000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 124 coordinates: [ 0.750000000000000, 0.810695260000000, 0.375000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 125 coordinates: [ 0.250000000000000, 0.310695260000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 126 coordinates: [ 0.750000000000000, 0.310695260000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 127 coordinates: [ 0.250000000000000, 0.810695260000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105 - symbol: Bi # 128 coordinates: [ 0.750000000000000, 0.810695260000000, 0.875000000000000 ] mass: 208.980400 reduced_to: 105born_effective_charge:- # 1 (O) - [ -2.516736650000000, -1.606419700000000, 0.513001750000000 ] - [ -1.144646410000000, -2.273948160000000, 0.157505790000000 ] - 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