# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9374c1f7-6198-427c-ab3a-c43a8cc88850/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 Cs3HgCl5 / Pnma (62) / materials id 27354](https://mdr.nims.go.jp/datasets/73dfc6c9-3481-4856-99b0-decc6f06ab25)
## Fulltext
# vasp-settings/KPOINTS-forceAutomatic mesh 0 Gamma 1 1 1 0.000 0.000 0.000 # vasp-settings/PAW\_dataset.txt \\ 80\\Cl\\ 35.45300000\\ 7.00000000\\ PAW\_PBE Cl 06Sep2000 \\ \\ 48\\Cs\\ 132.90000000\\ 9.00000000\\ PAW\_PBE Cs\_sv 08Apr2002 \\ \\ 16\\Hg\\ 200.59000000\\ 12.00000000\\ PAW\_PBE Hg 06Sep2000 \\ # vasp-settings/INCAR-relax PREC = Accurate GGA = PS IBRION = 2 NSW = 20 NELMIN = 5 ISIF = 3 ENCUT = 341.213600 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 = 4 # vasp-settings/POSCAR-unitcell Cl Cs Hg 1.0 8.7883481600000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 10.7084538899999995 0.0000000000000000 0.0000000000000000 0.0000000000000000 13.4098109799999996 Cl Cs Hg 20 12 4 Direct 0.1688476000000000 0.7500000000000000 0.2383519300000000 0.6688476000000000 0.7500000000000000 0.2616480700000000 0.8311524000000000 0.2500000000000000 0.7616480700000000 0.3311524000000000 0.2500000000000000 0.7383519300000000 0.8127692300000000 0.4528137200000000 0.0681508400000000 0.3127692300000000 0.0471862800000000 0.4318491600000000 0.1872307700000000 0.9528137200000000 0.9318491600000000 0.6872307700000000 0.5471862800000000 0.5681508399999999 0.1872307700000000 0.5471862800000000 0.9318491600000000 0.6872307700000000 0.9528137200000000 0.5681508399999999 0.8127692300000000 0.0471862800000000 0.0681508400000000 0.3127692300000000 0.4528137200000000 0.4318491600000000 0.3866965700000000 0.7500000000000000 0.7072283900000000 0.8866965700000000 0.7500000000000000 0.7927716100000000 0.6133034300000000 0.2500000000000000 0.2927716100000000 0.1133034300000000 0.2500000000000000 0.2072283900000000 0.9612376100000000 0.2500000000000000 0.4886488200000000 0.4612376100000000 0.2500000000000000 0.0113511800000000 0.0387623900000000 0.7500000000000000 0.5113511800000000 0.5387623900000000 0.7500000000000000 0.9886488200000000 0.5836849900000001 0.0243103300000000 0.8344234400000000 0.0836849900000000 0.4756896700000000 0.6655765600000000 0.4163150100000000 0.5243103300000000 0.1655765600000000 0.9163150100000000 0.9756896700000000 0.3344234400000000 0.4163150100000000 0.9756896700000000 0.1655765600000000 0.9163150100000000 0.5243103300000000 0.3344234400000000 0.5836849900000001 0.4756896700000000 0.8344234400000000 0.0836849900000000 0.0243103300000000 0.6655765600000000 0.4150230100000000 0.7500000000000000 0.4504069700000000 0.9150230100000000 0.7500000000000000 0.0495930300000000 0.5849769899999999 0.2500000000000000 0.5495930300000000 0.0849769900000000 0.2500000000000000 0.9504069700000000 0.2956835800000000 0.7500000000000000 0.8821020600000000 0.7956835799999999 0.7500000000000000 0.6178979400000000 0.7043164200000001 0.2500000000000000 0.1178979400000000 0.2043164200000000 0.2500000000000000 0.3821020600000000# vasp-settings/INCAR-force PREC = Accurate GGA = PS IBRION = -1 NELMIN = 5 ENCUT = 341.213600 EDIFF = 1.000000e-08 ISMEAR = 0 SIGMA = 1.000000e-02 IALGO = 38 LREAL = .FALSE. ADDGRID = .TRUE. LWAVE = .FALSE. LCHARG = .FALSE. NPAR = 4 # vasp-settings/KPOINTS-relaxAutomatic mesh 0 Gamma 2 2 1 0.000 0.000 0.000