# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fef1fc7a-68c9-450f-bccd-c3fcc5717626/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 Ba2Zr7O16 / R-3 (148) / materials id 769802](https://mdr.nims.go.jp/datasets/383b47ee-c11a-45f3-bd08-2bf994f1cb89) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 4 4 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 6Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 21Zr 91.22400000 12.00000000 PAW_PBE Zr_sv 04Jan2005 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 Ba Zr O 1.0 6.4548877400000002 0.0000000100000000 0.0000000000000000 -3.2274438700000001 5.5900967599999998 0.0000000000000000 0.0000000000000000 0.0000000000000000 27.1003251300000016 Ba Zr O 6 21 48Direct 0.6666666700000000 0.3333333300000000 0.6670235900000000 0.6666666700000000 0.3333333300000000 0.9996430800000000 0.3333333300000000 0.6666666700000000 0.0003569200000000 0.3333333300000000 0.6666666700000000 0.3329764100000000 0.0000000000000000 0.0000000000000000 0.3336902500000000 0.0000000000000000 0.0000000000000000 0.6663097499999999 0.3333333300000000 0.6666666700000000 0.6666666700000000 0.6298304200000000 0.9980118100000001 0.8835168400000000 0.9651519400000000 0.2964970800000000 0.7831498299999999 0.3313451400000000 0.0348480600000000 0.7831498299999999 0.0019881900000000 0.6318186000000000 0.8835168400000000 0.3681814000000000 0.3701695800000000 0.8835168400000000 0.7035029200000000 0.6686548600000000 0.7831498299999999 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.2964970800000000 0.3313451400000000 0.2168501700000000 0.6318186000000000 0.6298304200000000 0.1164831600000000 0.9980118100000001 0.3681814000000000 0.1164831600000000 0.6686548600000000 0.9651519400000000 0.2168501700000000 0.0348480600000000 0.7035029200000000 0.2168501700000000 0.3701695800000000 0.0019881900000000 0.1164831600000000 0.6666666700000000 0.3333333300000000 0.3333333300000000 0.9631637500000000 0.6646784800000001 0.5501835100000000 0.2984852700000000 0.9631637500000000 0.4498164900000000 0.6646784800000001 0.7015147300000000 0.4498164900000000 0.3353215200000000 0.2984852700000000 0.5501835100000000 0.7015147300000000 0.0368362500000000 0.5501835100000000 0.0368362500000000 0.3353215200000000 0.4498164900000000 0.3333333300000000 0.6666666700000000 0.9010237800000001 0.7309446100000000 0.9949305899999999 0.9550260300000000 0.6107278000000000 0.9564864700000000 0.8039428500000000 0.9875746700000000 0.2773944700000000 0.8627238100000000 0.0693473600000000 0.3976112800000000 0.7116406300000000 0.3282639200000000 0.9306526400000000 0.7116406300000000 0.2898198000000000 0.0124253300000000 0.8627238100000000 0.6666666700000000 0.3333333300000000 0.7648044899999999 0.6666666700000000 0.3333333300000000 0.9018621800000000 0.0435135300000000 0.6542413300000001 0.8039428500000000 0.0050694100000000 0.7360140300000000 0.9550260300000000 0.2639859700000000 0.2690553900000000 0.9550260300000000 0.3457586700000000 0.3892722000000000 0.8039428500000000 0.7226055300000001 0.7101801999999999 0.8627238100000000 0.6023887200000000 0.6717360800000001 0.7116406300000000 0.0000000000000000 0.0000000000000000 0.7656428900000000 0.0000000000000000 0.0000000000000000 0.2343571100000000 0.3976112800000000 0.3282639200000000 0.2883593700000000 0.2773944700000000 0.2898198000000000 0.1372761900000000 0.6542413300000001 0.6107278000000000 0.1960571500000000 0.7360140300000000 0.7309446100000000 0.0449739700000000 0.9949305899999999 0.2639859700000000 0.0449739700000000 0.9564864700000000 0.3457586700000000 0.1960571500000000 0.3333333300000000 0.6666666700000000 0.0981378200000000 0.3333333300000000 0.6666666700000000 0.2351955100000000 0.7101801999999999 0.9875746700000000 0.1372761900000000 0.6717360800000001 0.0693473600000000 0.2883593700000000 0.9306526400000000 0.6023887200000000 0.2883593700000000 0.0124253300000000 0.7226055300000001 0.1372761900000000 0.3892722000000000 0.0435135300000000 0.1960571500000000 0.2690553900000000 0.0050694100000000 0.0449739700000000 0.6666666700000000 0.3333333300000000 0.0989762200000000 0.6666666700000000 0.3333333300000000 0.5676904500000000 0.0642779400000000 0.6615972500000000 0.6216927000000000 0.9440611300000000 0.6231531299999999 0.4706095200000000 0.3209080000000000 0.9440611300000000 0.5293904800000000 0.4026806900000000 0.0642779400000000 0.3783073000000000 0.6615972500000000 0.5973193100000000 0.3783073000000000 0.6231531299999999 0.6790920000000000 0.5293904800000000 0.0000000000000000 0.0000000000000000 0.4314711600000000 0.0000000000000000 0.0000000000000000 0.5685288399999999 0.3768468700000000 0.3209080000000000 0.4706095200000000 0.3384027500000000 0.4026806900000000 0.6216927000000000 0.5973193100000000 0.9357220600000000 0.6216927000000000 0.6790920000000000 0.0559388700000000 0.4706095200000000 0.0559388700000000 0.3768468700000000 0.5293904800000000 0.9357220600000000 0.3384027500000000 0.3783073000000000 0.3333333300000000 0.6666666700000000 0.4323095500000000vasp-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 4 4 1 0.000 0.000 0.000