# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1aa9eab0-5ca3-43bb-8b56-bfc3eb8dce14/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 BaSc3AgS6 / Pnma (62) / materials id 554796](https://mdr.nims.go.jp/datasets/f4fadd90-8061-4d53-89b4-839f9f255984) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 1 2 2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 8Ba 137.32700000 10.00000000 PAW_PBE Ba_sv 06Sep2000 24Sc 44.95600000 11.00000000 PAW_PBE Sc_sv 07Sep2000 8Ag 107.86800000 17.00000000 PAW_PBE Ag_pv 09Dec2005 48S 32.06600000 6.00000000 PAW_PBE S 06Sep2000 vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 387.224500 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 Sc Ag S 1.0 15.9784899500000002 0.0000000000000000 0.0000000000000000 0.0000000000000000 11.0519911200000003 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.8762688199999999 Ba Sc Ag S 8 24 8 48Direct 0.7965081199999999 0.9430005100000000 0.7335848000000000 0.2965081200000000 0.5569994899999999 0.7664152000000000 0.2965081200000000 0.9430005100000000 0.7664152000000000 0.7034918800000001 0.4430005100000000 0.2335848000000000 0.7965081199999999 0.5569994899999999 0.7335848000000000 0.2034918800000000 0.4430005100000000 0.2664152000000000 0.2034918800000000 0.0569994900000000 0.2664152000000000 0.7034918800000001 0.0569994900000000 0.2335848000000000 0.5866399400000000 0.0857433300000000 0.9208732300000000 0.0240729500000000 0.2500000000000000 0.8618765600000000 0.0866399400000000 0.0857433300000000 0.5791267700000000 0.4133600600000000 0.9142566700000000 0.0791267700000000 0.9650230500000000 0.4174011200000000 0.1409665700000000 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0.0861305800000000 0.0211460100000000 0.7500000000000000 0.3615910200000000 0.1325994100000000 0.4103038400000000 0.8024936600000000 0.9230830700000000 0.0767435100000000 0.9138694200000000 0.9848358200000000 0.9154546000000000 0.6350734000000000 0.9788539900000000 0.2500000000000000 0.6384089800000000 0.5769169300000000 0.9232564900000000 0.4138694200000000 0.8196890800000000 0.7500000000000000 0.5095511700000002 0.0769169300000000 0.9232564900000000 0.0861305800000000 0.6914504699999999 0.9230043300000000 0.9789988300000000 0.4848358200000000 0.9154546000000000 0.8649266000000000 0.3196890800000000 0.7500000000000000 0.9904488299999999 0.8674005900000000 0.5896961600000000 0.1975063400000000 0.8085495300000000 0.0769956700000000 0.4789988300000000 0.8085495300000000 0.4230043300000000 0.4789988300000000 0.3674005900000000 0.5896961600000000 0.3024936600000000 0.4788539900000000 0.2500000000000000 0.8615910200000000 0.1803109200000000 0.2500000000000000 0.4904488300000000 0.5151641800000000 0.0845454000000000 0.1350734000000000 0.9848358200000000 0.5845454000000000 0.6350734000000000 0.1325994100000000 0.0896961600000000 0.8024936600000000 0.4230830700000000 0.4232564900000000 0.5861305800000001 0.4848358200000000 0.5845454000000000 0.8649266000000000 0.5211460100000000 0.7500000000000000 0.1384089800000000 0.6325994100000000 0.4103038400000000 0.6975063400000000 0.6803109199999999 0.2500000000000000 0.0095511700000000 0.9266521300000000 0.7500000000000000 0.9077258100000000 0.1914504700000000 0.9230043300000000 0.5210011700000000 0.4230830700000000 0.0767435100000000 0.5861305800000001 0.0151641800000000 0.4154546000000000 0.3649266000000000 0.0733478700000000 0.2500000000000000 0.0922741900000000 0.1393491900000000 0.7500000000000000 0.7948267700000000 0.3674005900000000 0.9103038400000000 0.3024936600000000 0.8674005900000000 0.9103038400000000 0.1975063400000000 0.1914504700000000 0.5769956700000001 0.5210011700000000 0.6914504699999999 0.5769956700000001 0.9789988300000000 0.9230830700000000 0.4232564900000000 0.9138694200000000 0.5769169300000000 0.5767435100000000 0.4138694200000000 0.6393491900000000 0.7500000000000000 0.7051732300000000 0.3085495300000000 0.4230043300000000 0.0210011700000000 0.6325994100000000 0.0896961600000000 0.6975063400000000vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 387.224500 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 1 2 2 0.000 0.000 0.000