# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a68a1020-c1ee-4632-9dcf-130deb716551/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 Ba(BrO3)2 / Fdd2 (43) / materials id 28514](https://mdr.nims.go.jp/datasets/eebca9e0-4a55-4949-b86f-0c8eca5c7cca) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 32Br 79.90400000 7.00000000 PAW_PBE Br 06Sep2000 96O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 520.000000 EDIFF = 1.000000e-08 EDIFFG = -1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/POSCAR-unitcell Ba Br O 1.0 12.1724963499999994 0.0000000000000000 0.0000000000000000 0.0000000000000000 13.5873291799999993 0.0000000000000000 0.0000000000000000 0.0000000000000000 7.8380601199999997 Ba Br O 8 16 48Direct 0.2500000000000000 0.2500000000000000 0.4994286100000000 0.5000000000000000 0.0000000000000000 0.7494286100000001 0.2500000000000000 0.7500000000000000 0.9994286100000001 0.5000000000000000 0.5000000000000000 0.2494286100000000 0.7500000000000000 0.2500000000000000 0.9994286100000001 0.0000000000000000 0.0000000000000000 0.2494286100000000 0.7500000000000000 0.7500000000000000 0.4994286100000000 0.0000000000000000 0.5000000000000000 0.7494286100000001 0.4454258800000000 0.2283896700000000 0.0573240900000000 0.0545741200000000 0.7716103300000000 0.5573240900000000 0.3045741200000000 0.9783896700000000 0.3073240900000000 0.1954258800000000 0.0216103300000000 0.8073240900000000 0.4454258800000000 0.7283896700000000 0.5573240900000000 0.0545741200000000 0.2716103300000000 0.0573240900000000 0.3045741200000000 0.4783896700000000 0.8073240900000000 0.1954258800000000 0.5216103300000000 0.3073240900000000 0.9454258800000001 0.2283896700000000 0.5573240900000000 0.5545741200000001 0.7716103300000000 0.0573240900000000 0.8045741200000001 0.9783896700000000 0.8073240900000000 0.6954258799999999 0.0216103300000000 0.3073240900000000 0.9454258800000001 0.7283896700000000 0.0573240900000000 0.5545741200000001 0.2716103300000000 0.5573240900000000 0.8045741200000001 0.4783896700000000 0.3073240900000000 0.6954258799999999 0.5216103300000000 0.8073240900000000 0.5393542600000000 0.8078589200000000 0.6338285200000000 0.9606457400000000 0.1921410800000000 0.1338285200000000 0.2106457400000000 0.0578589200000000 0.3838285200000000 0.2893542600000000 0.9421410800000000 0.8838285200000000 0.2244350200000000 0.8810796600000000 0.2641846000000000 0.2755649800000000 0.1189203400000000 0.7641846000000000 0.5255649800000000 0.1310796600000000 0.0141846000000000 0.9744350200000000 0.8689203400000001 0.5141846000000000 0.3721259700000000 0.1938091400000000 0.2262484700000000 0.1278740300000000 0.8061908600000001 0.7262484700000000 0.3778740300000000 0.9438091400000000 0.4762484700000000 0.1221259700000000 0.0561908600000000 0.9762484700000000 0.5393542600000000 0.3078589200000000 0.1338285200000000 0.9606457400000000 0.6921410800000001 0.6338285200000000 0.2106457400000000 0.5578589199999999 0.8838285200000000 0.2893542600000000 0.4421410800000000 0.3838285200000000 0.2244350200000000 0.3810796600000000 0.7641846000000000 0.2755649800000000 0.6189203400000001 0.2641846000000000 0.5255649800000000 0.6310796599999999 0.5141846000000000 0.9744350200000000 0.3689203400000000 0.0141846000000000 0.3721259700000000 0.6938091399999999 0.7262484700000000 0.1278740300000000 0.3061908600000000 0.2262484700000000 0.3778740300000000 0.4438091400000000 0.9762484700000000 0.1221259700000000 0.5561908600000001 0.4762484700000000 0.0393542600000000 0.8078589200000000 0.1338285200000000 0.4606457400000000 0.1921410800000000 0.6338285200000000 0.7106457400000000 0.0578589200000000 0.8838285200000000 0.7893542600000000 0.9421410800000000 0.3838285200000000 0.7244350200000000 0.8810796600000000 0.7641846000000000 0.7755649800000000 0.1189203400000000 0.2641846000000000 0.0255649800000000 0.1310796600000000 0.5141846000000000 0.4744350200000000 0.8689203400000001 0.0141846000000000 0.8721259700000000 0.1938091400000000 0.7262484700000000 0.6278740300000001 0.8061908600000001 0.2262484700000000 0.8778740300000000 0.9438091400000000 0.9762484700000000 0.6221259699999999 0.0561908600000000 0.4762484700000000 0.0393542600000000 0.3078589200000000 0.6338285200000000 0.4606457400000000 0.6921410800000001 0.1338285200000000 0.7106457400000000 0.5578589199999999 0.3838285200000000 0.7893542600000000 0.4421410800000000 0.8838285200000000 0.7244350200000000 0.3810796600000000 0.2641846000000000 0.7755649800000000 0.6189203400000001 0.7641846000000000 0.0255649800000000 0.6310796599999999 0.0141846000000000 0.4744350200000000 0.3689203400000000 0.5141846000000000 0.8721259700000000 0.6938091399999999 0.2262484700000000 0.6278740300000001 0.3061908600000000 0.7262484700000000 0.8778740300000000 0.4438091400000000 0.4762484700000000 0.6221259699999999 0.5561908600000001 0.9762484700000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 520.000000 EDIFF = 1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma 2 1 2 0.000 0.000 0.000