# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6342fb5b-b82d-432a-952c-2d4e79dc63ef/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 Ba2Ti2Si2O9F2 / Pbca (61) / materials id 557968](https://mdr.nims.go.jp/datasets/e2105f8c-da56-482f-b348-dc3a1f601ebf)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 16Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 16Ti 47.88000000 10.00000000 PAW_PBE Ti_pv 07Sep2000 16Si 28.08500000 4.00000000 PAW_PBE Si 05Jan2001 72O 16.00000000 6.00000000 PAW_PBE O 08Apr2002 16F 18.99800000 7.00000000 PAW_PBE F 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. 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0.7975067499999999 0.9398702000000000 0.8348961900000000 0.1795043000000000 0.2305723100000000 0.5823245200000000vasp-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 2 1 0.000 0.000 0.000