# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1303691a-6c72-416a-8516-fb8d57c44b42/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 Sr(BO2)2 / Pbcn (60) / materials id 9749](https://mdr.nims.go.jp/datasets/278bcd8c-748b-49ae-8149-81b340a8fe44) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 11.990263510000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.348102800000000, 0.000000000000000 ] # b - 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symbol: Sr # 103 coordinates: [ 0.500000000000000, 0.131328035000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 104 coordinates: [ 0.500000000000000, 0.631328035000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 101 - symbol: Sr # 105 coordinates: [ 0.000000000000000, 0.381328035000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 106 coordinates: [ 0.000000000000000, 0.881328035000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 107 coordinates: [ 0.000000000000000, 0.381328035000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 108 coordinates: [ 0.000000000000000, 0.881328035000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 105 - symbol: Sr # 109 coordinates: [ 0.500000000000000, 0.368671965000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 110 coordinates: [ 0.500000000000000, 0.868671965000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 111 coordinates: [ 0.500000000000000, 0.368671965000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 109 - symbol: Sr # 112 coordinates: [ 0.500000000000000, 0.868671965000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 109born_effective_charge:- # 1 (B) - [ 2.832241110000000, 0.230029330000000, 0.362751230000000 ] - [ -0.259091680000000, 2.782732450000000, 0.099210150000000 ] - [ 0.327832450000000, 0.105354460000000, 0.806557320000000 ]- # 2 (B) - [ 2.832241110000000, -0.230029330000000, 0.362751230000000 ] - [ 0.259091680000000, 2.782732450000000, -0.099210150000000 ] - [ 0.327832450000000, -0.105354460000000, 0.806557320000000 ]- # 3 (B) - [ 2.832241110000000, 0.230029330000000, -0.362751230000000 ] - [ -0.259091680000000, 2.782732450000000, -0.099210150000000 ] - [ -0.327832450000000, -0.105354460000000, 0.806557320000000 ]- # 4 (B) - [ 2.832241110000000, -0.230029330000000, -0.362751230000000 ] - [ 0.259091680000000, 2.782732450000000, 0.099210150000000 ] - [ -0.327832450000000, 0.105354460000000, 0.806557320000000 ]- # 5 (B) - [ 2.832241110000000, 0.230029330000000, -0.362751230000000 ] - [ -0.259091680000000, 2.782732450000000, -0.099210150000000 ] - [ -0.327832450000000, -0.105354460000000, 0.806557320000000 ]- # 6 (B) - [ 2.832241110000000, -0.230029330000000, -0.362751230000000 ] - [ 0.259091680000000, 2.782732450000000, 0.099210150000000 ] - [ -0.327832450000000, 0.105354460000000, 0.806557320000000 ]- # 7 (B) - [ 2.832241110000000, 0.230029330000000, 0.362751230000000 ] - [ -0.259091680000000, 2.782732450000000, 0.099210150000000 ] - [ 0.327832450000000, 0.105354460000000, 0.806557320000000 ]- # 8 (B) - [ 2.832241110000000, -0.230029330000000, 0.362751230000000 ] - [ 0.259091680000000, 2.782732450000000, -0.099210150000000 ] - [ 0.327832450000000, -0.105354460000000, 0.806557320000000 ]- # 9 (O) - [ -2.284949330000000, -0.355723240000000, -0.247056900000000 ] - [ -0.240113750000000, -1.591647170000000, -0.001065290000000 ] - [ -0.177494450000000, -0.013559120000000, -1.347374380000000 ]- # 10 (O) - [ -2.284949330000000, -0.355723240000000, 0.247056900000000 ] - [ -0.240113750000000, -1.591647170000000, 0.001065290000000 ] - [ 0.177494450000000, 0.013559120000000, -1.347374380000000 ]- # 11 (O) - [ -2.284949330000000, 0.355723240000000, -0.247056900000000 ] - [ 0.240113750000000, -1.591647170000000, 0.001065290000000 ] - [ -0.177494450000000, 0.013559120000000, -1.347374380000000 ]- # 12 (O) - [ -2.284949330000000, 0.355723240000000, 0.247056900000000 ] - [ 0.240113750000000, -1.591647170000000, -0.001065290000000 ] - [ 0.177494450000000, -0.013559120000000, -1.347374380000000 ]- # 13 (O) - [ -1.869757360000000, 0.718587080000000, -0.113386940000000 ] - [ 0.745623430000000, -2.410205410000000, -0.086866170000000 ] - [ -0.132930600000000, -0.068963110000000, -0.689660410000000 ]- # 14 (O) - [ -1.869757360000000, -0.718587080000000, -0.113386940000000 ] - [ -0.745623430000000, -2.410205410000000, 0.086866170000000 ] - [ -0.132930600000000, 0.068963110000000, -0.689660410000000 ]- # 15 (O) - [ -1.869757360000000, 0.718587080000000, 0.113386940000000 ] - [ 0.745623430000000, -2.410205410000000, 0.086866170000000 ] - [ 0.132930600000000, 0.068963110000000, -0.689660410000000 ]- # 16 (O) - [ -1.869757360000000, -0.718587080000000, 0.113386940000000 ] - [ -0.745623430000000, -2.410205410000000, -0.086866170000000 ] - [ 0.132930600000000, -0.068963110000000, -0.689660410000000 ]- # 17 (O) - [ -1.869757360000000, 0.718587080000000, -0.113386940000000 ] - [ 0.745623430000000, -2.410205410000000, -0.086866170000000 ] - [ -0.132930600000000, -0.068963110000000, -0.689660410000000 ]- # 18 (O) - [ -1.869757360000000, -0.718587080000000, -0.113386940000000 ] - [ -0.745623430000000, -2.410205410000000, 0.086866170000000 ] - [ -0.132930600000000, 0.068963110000000, -0.689660410000000 ]- # 19 (O) - [ -1.869757360000000, 0.718587080000000, 0.113386940000000 ] - [ 0.745623430000000, -2.410205410000000, 0.086866170000000 ] - [ 0.132930600000000, 0.068963110000000, -0.689660410000000 ]- # 20 (O) - [ -1.869757360000000, -0.718587080000000, 0.113386940000000 ] - [ -0.745623430000000, -2.410205410000000, -0.086866170000000 ] - [ 0.132930600000000, -0.068963110000000, -0.689660410000000 ]- # 21 (O) - [ -2.284949330000000, -0.355723240000000, 0.247056900000000 ] - [ -0.240113750000000, -1.591647170000000, 0.001065290000000 ] - [ 0.177494450000000, 0.013559120000000, -1.347374380000000 ]- # 22 (O) - [ -2.284949330000000, 0.355723240000000, 0.247056900000000 ] - [ 0.240113750000000, -1.591647170000000, -0.001065290000000 ] - [ 0.177494450000000, -0.013559120000000, -1.347374380000000 ]- # 23 (O) - [ -2.284949330000000, -0.355723240000000, -0.247056900000000 ] - [ -0.240113750000000, -1.591647170000000, -0.001065290000000 ] - [ -0.177494450000000, -0.013559120000000, -1.347374380000000 ]- # 24 (O) - [ -2.284949330000000, 0.355723240000000, -0.247056900000000 ] - [ 0.240113750000000, -1.591647170000000, 0.001065290000000 ] - [ -0.177494450000000, 0.013559120000000, -1.347374380000000 ]- # 25 (Sr) - [ 2.644931170000000, 0.000000000000000, 0.007330120000000 ] - [ 0.000000000000000, 2.438240280000000, 0.000000000000000 ] - [ -0.109157040000000, 0.000000000000000, 2.460954940000000 ]- # 26 (Sr) - [ 2.644931170000000, 0.000000000000000, -0.007330120000000 ] - [ 0.000000000000000, 2.438240280000000, 0.000000000000000 ] - [ 0.109157040000000, 0.000000000000000, 2.460954940000000 ]- # 27 (Sr) - [ 2.644931170000000, 0.000000000000000, 0.007330120000000 ] - [ 0.000000000000000, 2.438240280000000, 0.000000000000000 ] - [ -0.109157040000000, 0.000000000000000, 2.460954940000000 ]- # 28 (Sr) - [ 2.644931170000000, 0.000000000000000, -0.007330120000000 ] - [ 0.000000000000000, 2.438240280000000, 0.000000000000000 ] - [ 0.109157040000000, 0.000000000000000, 2.460954940000000 ]dielectric_constant: - [ 3.019676710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.923559180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.500922390000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.5830294200000000, -0.0314839500000000, -0.0681132600000000 ] - 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