# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/999c108d-dc63-4f56-b156-461e1159da70/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 Sr2Zr7O16 / R-3 (148) / materials id 770419](https://mdr.nims.go.jp/datasets/2e5b6378-a2a3-4ff7-b45f-292140bb7eb1) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 4 4 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 6Sr 87.62000000 10.00000000 PAW_PBE Sr_sv 07Sep2000 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 Sr Zr O 1.0 6.3891975700000003 0.0000000100000000 0.0000000000000000 -3.1945988000000001 5.5332074000000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 26.7193982500000011 Sr Zr O 6 21 48Direct 0.0000000000000000 0.0000000000000000 0.3334898300000000 0.6666666700000000 0.3333333300000000 0.9998435000000000 0.6666666700000000 0.3333333300000000 0.6668231600000001 0.3333333300000000 0.6666666700000000 0.3331768400000000 0.3333333300000000 0.6666666700000000 0.0001565000000000 0.0000000000000000 0.0000000000000000 0.6665101700000000 0.6288845599999999 0.0014700500000000 0.1151099300000000 0.6681367200000000 0.7059188199999999 0.2182234100000000 0.2940811800000000 0.9622178900000000 0.2182234100000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.3725854900000000 0.3711154400000000 0.1151099300000000 0.9985299500000000 0.6274145099999999 0.1151099300000000 0.0377821100000000 0.3318632800000000 0.2182234100000000 0.2955512300000000 0.3348033800000000 0.4484432600000000 0.3348033800000000 0.0392521600000000 0.5515567400000000 0.9607478400000000 0.2955512300000000 0.5515567400000000 0.6666666700000000 0.3333333300000000 0.3333333300000000 0.0392521600000000 0.7044487699999999 0.4484432600000000 0.6651966200000000 0.9607478400000000 0.4484432600000000 0.7044487699999999 0.6651966200000000 0.5515567400000000 0.9622178900000000 0.6681367200000000 0.7817765900000000 0.0014700500000000 0.3725854900000000 0.8848900700000000 0.6274145099999999 0.6288845599999999 0.8848900700000000 0.3333333300000000 0.6666666700000000 0.6666666700000000 0.7059188199999999 0.0377821100000000 0.7817765900000000 0.3318632800000000 0.2940811800000000 0.7817765900000000 0.3711154400000000 0.9985299500000000 0.8848900700000000 0.7248376300000000 0.0054755400000000 0.0422098600000000 0.6539222099999999 0.0429397200000000 0.1967213200000000 0.7096063900000000 0.7223508300000000 0.1366120100000000 0.6721422100000001 0.6139712600000000 0.2911234800000000 0.3860287400000000 0.0581709600000000 0.2911234800000000 0.2776491700000000 0.9872555500000000 0.1366120100000000 0.6666666700000000 0.3333333300000000 0.0962568700000000 0.3333333300000000 0.6666666700000000 0.2386086100000000 0.0000000000000000 0.0000000000000000 0.2370764700000000 0.3333333300000000 0.6666666700000000 0.0947247300000000 0.3890175000000000 0.3460777900000000 0.1967213200000000 0.2806379200000000 0.2751623700000000 0.0422098600000000 0.9945244600000001 0.7193620800000000 0.0422098600000000 0.9570602800000000 0.6109825000000000 0.1967213200000000 0.0127444500000000 0.2903936100000000 0.1366120100000000 0.9418290400000000 0.3278577900000000 0.2911234800000000 0.3915042900000000 0.3388088700000000 0.3755431900000000 0.3205888800000000 0.3762730600000000 0.5300546600000000 0.3762730600000000 0.0556841700000000 0.4699453400000000 0.3388088700000000 0.9473045900000000 0.6244568100000000 0.0526954100000000 0.3915042900000000 0.6244568100000000 0.9443158300000000 0.3205888800000000 0.4699453400000000 0.3333333300000000 0.6666666700000000 0.4295902000000000 0.0000000000000000 0.0000000000000000 0.5719419400000000 0.6666666700000000 0.3333333300000000 0.5704098000000000 0.0000000000000000 0.0000000000000000 0.4280580600000000 0.0556841700000000 0.6794111199999999 0.5300546600000000 0.9473045900000000 0.6084957100000000 0.3755431900000000 0.6611911300000000 0.0526954100000000 0.3755431900000000 0.6237269400000001 0.9443158300000000 0.5300546600000000 0.6794111199999999 0.6237269400000001 0.4699453400000000 0.6084957100000000 0.6611911300000000 0.6244568100000000 0.0581709600000000 0.6721422100000001 0.7088765200000000 0.9872555500000000 0.7096063900000000 0.8633879900000000 0.0429397200000000 0.3890175000000000 0.8032786800000000 0.0054755400000000 0.2806379200000000 0.9577901400000000 0.7193620800000000 0.7248376300000000 0.9577901400000000 0.6109825000000000 0.6539222099999999 0.8032786800000000 0.0000000000000000 0.0000000000000000 0.7629235300000000 0.6666666700000000 0.3333333300000000 0.9052752700000000 0.3333333300000000 0.6666666700000000 0.9037431300000001 0.6666666700000000 0.3333333300000000 0.7613913900000000 0.7223508300000000 0.0127444500000000 0.8633879900000000 0.6139712600000000 0.9418290400000000 0.7088765200000000 0.3278577900000000 0.3860287400000000 0.7088765200000000 0.2903936100000000 0.2776491700000000 0.8633879900000000 0.3460777900000000 0.9570602800000000 0.8032786800000000 0.2751623700000000 0.9945244600000001 0.9577901400000000vasp-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