# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3468eae7-7080-4a11-866e-403024bb41f9/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 RbSbO2 / C2/c (15) / materials id 10418](https://mdr.nims.go.jp/datasets/5b8798c1-1da6-435e-9011-85814c6ee912) ## 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: - 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[ 0.125091390278335, -0.110967451661812, 0.082707913162728 ] # a* - [ 0.125091390278335, 0.110967451661812, 0.082707913162728 ] # b* - [ -0.000557186639710, 0.000000000000000, 0.213615246719047 ] # c*unit_cell: lattice: - [ 7.980392320000000, 0.000000000000000, 0.020815780000000 ] # a - [ 0.000000000000000, 9.011651479999999, 0.000000000000000 ] # b - [ -3.089861820000000, 0.000000000000000, 4.673254300000000 ] # c points: - symbol: O # 1 coordinates: [ 0.177619960000000, 0.047858250000000, 0.209161790000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.822380040000000, 0.047858250000000, 0.290838210000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.177619960000000, 0.952141750000000, 0.709161790000000 ] mass: 15.999400 reduced_to: 3 - symbol: O # 4 coordinates: [ 0.822380040000000, 0.952141750000000, 0.790838210000000 ] mass: 15.999400 reduced_to: 4 - symbol: O # 5 coordinates: [ 0.677619960000000, 0.547858250000000, 0.209161790000000 ] mass: 15.999400 reduced_to: 1 - 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symbol: Rb # 96 coordinates: [ 0.500000000000000, 0.821651275000000, 0.875000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Sb # 97 coordinates: [ 0.250000000000000, 0.294757115000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 98 coordinates: [ 0.750000000000000, 0.294757115000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 99 coordinates: [ 0.250000000000000, 0.794757115000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 100 coordinates: [ 0.750000000000000, 0.794757115000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 101 coordinates: [ 0.250000000000000, 0.294757115000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 102 coordinates: [ 0.750000000000000, 0.294757115000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 103 coordinates: [ 0.250000000000000, 0.794757115000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 104 coordinates: [ 0.750000000000000, 0.794757115000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 105 coordinates: [ 0.250000000000000, 0.205242885000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 106 coordinates: [ 0.750000000000000, 0.205242885000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 107 coordinates: [ 0.250000000000000, 0.705242885000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 108 coordinates: [ 0.750000000000000, 0.705242885000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 109 coordinates: [ 0.250000000000000, 0.205242885000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 110 coordinates: [ 0.750000000000000, 0.205242885000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 111 coordinates: [ 0.250000000000000, 0.705242885000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 112 coordinates: [ 0.750000000000000, 0.705242885000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 113 coordinates: [ 0.000000000000000, 0.044757115000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 114 coordinates: [ 0.500000000000000, 0.044757115000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 115 coordinates: [ 0.000000000000000, 0.544757115000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 116 coordinates: [ 0.500000000000000, 0.544757115000000, 0.375000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 117 coordinates: [ 0.000000000000000, 0.044757115000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 118 coordinates: [ 0.500000000000000, 0.044757115000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 119 coordinates: [ 0.000000000000000, 0.544757115000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 120 coordinates: [ 0.500000000000000, 0.544757115000000, 0.875000000000000 ] mass: 121.760000 reduced_to: 97 - symbol: Sb # 121 coordinates: [ 0.000000000000000, 0.455242885000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 122 coordinates: [ 0.500000000000000, 0.455242885000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 123 coordinates: [ 0.000000000000000, 0.955242885000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 124 coordinates: [ 0.500000000000000, 0.955242885000000, 0.125000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 125 coordinates: [ 0.000000000000000, 0.455242885000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 126 coordinates: [ 0.500000000000000, 0.455242885000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 127 coordinates: [ 0.000000000000000, 0.955242885000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105 - symbol: Sb # 128 coordinates: [ 0.500000000000000, 0.955242885000000, 0.625000000000000 ] mass: 121.760000 reduced_to: 105born_effective_charge:- # 1 (O) - [ -1.767174370000000, -0.924837380000000, 0.540734250000000 ] - [ -0.366297420000000, -1.488778250000000, 0.210544790000000 ] - 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[ 0.193896750000000, -0.000000000000000, 1.312387810000000 ]- # 7 (Sb) - [ 2.219885140000000, 0.000000000000000, -1.254920200000000 ] - [ -0.000000000000000, 1.722511700000000, 0.000000000000000 ] - [ -1.265583220000000, -0.000000000000000, 3.946625710000000 ]- # 8 (Sb) - [ 2.219885140000000, 0.000000000000000, -1.254920200000000 ] - [ -0.000000000000000, 1.722511700000000, 0.000000000000000 ] - [ -1.265583220000000, -0.000000000000000, 3.946625710000000 ]dielectric_constant: - [ 3.530558550000000, 0.000000000000000, -0.474116110000000 ] - [ 0.000000000000000, 3.350427020000000, 0.000000000000000 ] - [ -0.474116990000000, 0.000000000000000, 4.131727630000000 ]displacements:- atom: 1 displacement: [ 0.0099999659823207, 0.0000000000000000, 0.0000260835662645 ] forces: - [ -0.1202695400000000, -0.0690013100000000, -0.0070065900000000 ] - [ 0.0003019800000000, 0.0004192700000000, 0.0001634600000000 ] - [ -0.0004425000000000, 0.0004260100000000, 0.0000670900000000 ] - [ -0.0002126700000000, 0.0005031400000000, 0.0001326700000000 ] - 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