# Fileset
[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2edbd68f-f801-4439-a313-ee5e50581429/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 LuAu2F9 / Pbcn (60) / materials id 14802](https://mdr.nims.go.jp/datasets/deb7c837-f873-4e73-acec-d5885513390a)
## Fulltext
vasp-settings/KPOINTS-forceAutomatic mesh0Gamma 2 2 1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt 108F 18.99800000 7.00000000 PAW_PBE F 08Apr2002 12Lu 174.96700000 9.00000000 PAW_PBE Lu_3 06Sep2000 24Au 196.96600000 11.00000000 PAW_PBE Au 04Oct2007 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 F Lu Au 1.0 10.9739433700000006 0.0000000000000000 0.0000000000000000 0.0000000000000000 8.9393070800000007 0.0000000000000000 0.0000000000000000 0.0000000000000000 21.2831359199999994 F Lu Au 108 12 24Direct 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.5000000000000000 0.0000000000000000 0.0000000000000000 0.5000000000000000 0.5000000000000000 0.9778519400000000 0.8605243400000000 0.6768707600000000 0.0221480600000000 0.8605243400000000 0.8231292400000000 0.4778519400000000 0.6394756600000000 0.3231292400000000 0.5221480600000000 0.6394756600000000 0.1768707600000000 0.0221480600000000 0.1394756600000000 0.3231292400000000 0.9778519400000000 0.1394756600000000 0.1768707600000000 0.5221480600000000 0.3605243400000000 0.6768707600000000 0.4778519400000000 0.3605243400000000 0.8231292400000000 0.8230902400000000 0.8005151800000000 0.7606771999999999 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0.5650528400000000 0.8353871200000000 0.5742124300000000 0.5650528400000000 0.6646128800000000 0.2149611500000000 0.3607868500000000 0.6714569200000000 0.7850388500000001 0.3607868500000000 0.8285430800000000 0.7149611499999999 0.1392131500000000 0.3285430800000000 0.2850388500000000 0.1392131500000000 0.1714569200000000 0.7850388500000001 0.6392131500000000 0.3285430800000000 0.2149611500000000 0.6392131500000000 0.1714569200000000 0.2850388500000000 0.8607868500000000 0.6714569200000000 0.7149611499999999 0.8607868500000000 0.8285430800000000vasp-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 2 1 0.000 0.000 0.000