# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/17d49684-a1bf-4545-b8cd-859855c921b1/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 MgBP(H3O4)2 / R-3c (167) / materials id 758868](https://mdr.nims.go.jp/datasets/fe3d8ae2-65ea-4989-8c3d-544fcc58a037) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 18Mg 24.30500000 8.00000000 PAW_PBE Mg_pv 13Apr2007 18B 10.81100000 3.00000000 PAW_PBE B 06Sep2000 18P 30.97400000 5.00000000 PAW_PBE P 06Sep2000 108H 1.00000000 1.00000000 PAW_PBE H 15Jun2001 144O 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 = 525.107700 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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525.107700 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