# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/79d09b35-24f4-4275-aaaf-caddcb19e5c3/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 Ca(BO2)2 / Pna2_1 (33) / materials id 556826](https://mdr.nims.go.jp/datasets/21a6c5c4-302b-4bf6-8134-72ba9bdeab96) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 3 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 12Ca 40.07800000 8.00000000 PAW_PBE Ca_pv 06Sep2000 24B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 48O 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 Ca B O 1.0 11.3497003700000008 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.3658447499999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.2720208700000004 Ca B O 12 24 48Direct 0.5717032600000000 0.9456063700000000 0.0019886200000000 0.2538407400000000 0.6116584100000000 0.2782123700000000 0.2461592600000000 0.1116584100000000 0.7782123700000000 0.5332728300000000 0.3390233800000000 0.2344507000000000 0.4282967400000000 0.0543936300000000 0.5019886200000000 0.4667271700000000 0.6609766200000000 0.7344507000000000 0.7461592600000000 0.3883415900000000 0.7782123700000000 0.0717032600000000 0.5543936300000001 0.0019886200000000 0.7538407400000000 0.8883415900000000 0.2782123700000000 0.9282967400000000 0.4456063700000000 0.5019886200000000 0.0332728300000000 0.1609766200000000 0.2344507000000000 0.9667271700000000 0.8390233800000000 0.7344507000000000 0.8620652400000000 0.2499928300000000 0.0386166100000000 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0.2057669200000000 0.1634895400000000 0.9572362800000001 0.8640857800000000 0.9463712200000000vasp-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 3 2 0.000 0.000 0.000