# Fileset [vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7b2e18d4-2595-487c-8842-32a76ef240bc/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 CsAlF4 / Pnma (62) / materials id 572702](https://mdr.nims.go.jp/datasets/d94d9247-a97a-4990-a922-7437f66db74a) ## Fulltext vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 1 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 24Cs 132.90000000 9.00000000 PAW_PBE Cs_sv 08Apr2002 24Al 26.98100000 3.00000000 PAW_PBE Al 04Jan2001 96F 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. NPAR = 4vasp-settings/POSCAR-unitcell Cs Al F 1.0 10.6142967499999994 0.0000000000000000 0.0000000000000000 0.0000000000000000 6.7411713700000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 17.5597889800000004 Cs Al F 12 12 48Direct 0.8812293100000000 0.2500000000000000 0.5447599500000000 0.1936041500000000 0.2500000000000000 0.1824020500000000 0.1187706900000000 0.7500000000000000 0.4552400500000000 0.4235848700000000 0.7500000000000000 0.2767504400000000 0.9235848700000000 0.7500000000000000 0.2232495600000000 0.3063958500000000 0.7500000000000000 0.6824020500000000 0.5764151300000000 0.2500000000000000 0.7232495600000000 0.3812293100000000 0.2500000000000000 0.9552400500000000 0.6936041500000000 0.2500000000000000 0.3175979500000000 0.6187706900000001 0.7500000000000000 0.0447599500000000 0.0764151300000000 0.2500000000000000 0.7767504400000000 0.8063958500000000 0.7500000000000000 0.8175979500000000 0.7381820500000000 0.2500000000000000 0.9254070900000000 0.1982541100000000 0.7500000000000000 0.8721409099999999 0.7618179500000000 0.7500000000000000 0.4254070900000000 0.3017458900000000 0.2500000000000000 0.3721409100000000 0.2381820500000000 0.2500000000000000 0.5745929100000000 0.2618179500000000 0.7500000000000000 0.0745929100000000 0.8017458900000000 0.2500000000000000 0.1278590900000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.6982541099999999 0.7500000000000000 0.6278590900000001 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.5000000000000000 0.9138976400000000 0.4389127500000000 0.0845601400000000 0.5861023599999999 0.9389127500000000 0.5845601400000000 0.1333392100000000 0.9390131100000000 0.0580100400000000 0.7905329000000000 0.5510312900000001 0.6611132100000000 0.6288513600000001 0.4449377400000000 0.9164479300000000 0.2146528400000000 0.7500000000000000 0.1718445700000000 0.2094671000000000 0.0510312900000000 0.3388867900000000 0.8666607900000000 0.4390131100000000 0.9419899600000000 0.9038800800000000 0.2500000000000000 0.2086870500000000 0.7778153900000000 0.7500000000000000 0.5324574799999999 0.7853471599999999 0.2500000000000000 0.8281554300000000 0.9138976400000000 0.0610872500000000 0.0845601400000000 0.2094671000000000 0.4489687100000000 0.3388867900000000 0.7221846100000000 0.2500000000000000 0.0324574800000000 0.6333392099999999 0.5609868900000000 0.4419899600000000 0.0614569300000000 0.2500000000000000 0.9926389500000000 0.2853471600000000 0.2500000000000000 0.6718445700000000 0.8711486400000000 0.9449377400000000 0.4164479300000000 0.3666607900000000 0.0609868900000000 0.5580100400000000 0.3711486400000000 0.9449377400000000 0.0835520700000000 0.1288513600000000 0.4449377400000000 0.5835520700000000 0.4138976400000000 0.0610872500000000 0.4154398600000000 0.6333392099999999 0.9390131100000000 0.4419899600000000 0.2905329000000000 0.5510312900000001 0.8388867900000000 0.2778153900000000 0.7500000000000000 0.9675425200000000 0.5861023599999999 0.5610872499999999 0.5845601400000000 0.1288513600000000 0.0550622600000000 0.5835520700000000 0.8666607900000000 0.0609868900000000 0.9419899600000000 0.0861023600000000 0.9389127500000000 0.9154398600000000 0.8711486400000000 0.5550622599999999 0.4164479300000000 0.3711486400000000 0.5550622599999999 0.0835520700000000 0.4038800800000000 0.2500000000000000 0.2913129500000000 0.9385430700000000 0.7500000000000000 0.0073610500000000 0.4138976400000000 0.4389127500000000 0.4154398600000000 0.0861023600000000 0.5610872499999999 0.9154398600000000 0.3666607900000000 0.4390131100000000 0.5580100400000000 0.0961199200000000 0.7500000000000000 0.7913129500000000 0.7094671000000000 0.0510312900000000 0.1611132100000000 0.2221846100000000 0.2500000000000000 0.4675425200000000 0.6288513600000001 0.0550622600000000 0.9164479300000000 0.5961199200000000 0.7500000000000000 0.7086870500000000 0.7146528400000001 0.7500000000000000 0.3281554300000000 0.5614569300000001 0.2500000000000000 0.5073610500000000 0.1333392100000000 0.5609868900000000 0.0580100400000000 0.7094671000000000 0.4489687100000000 0.1611132100000000 0.7905329000000000 0.9489687100000000 0.6611132100000000 0.4385430700000000 0.7500000000000000 0.4926389500000000 0.2905329000000000 0.9489687100000000 0.8388867900000000vasp-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 3 1 0.000 0.000 0.000