# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/08dea0e9-7edb-4855-866e-e73a917a87e8/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 LiPF6 / R-3 (148) / materials id 9143](https://mdr.nims.go.jp/datasets/60daf5e4-4750-40ab-a3c7-9bcb935f66b1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  72</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>  12</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li F P   1.0     4.8918292599999997   -0.0000000100000000    0.0000000000000000    -2.4459146199999999    4.2364484200000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.6511471699999998 Li F P   3  18   3Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.9102441500000000  0.2844495900000000  0.4074732700000000   0.7155504100000001  0.6257945600000000  0.4074732700000000   0.3742054400000000  0.0897558500000000  0.4074732700000000   0.2844495900000000  0.3742054400000000  0.5925267300000000   0.6257945600000000  0.9102441500000000  0.5925267300000000   0.0897558500000000  0.7155504100000001  0.5925267300000000   0.5769108100000000  0.6177829200000000  0.7408066000000000   0.3822170800000000  0.9591278900000000  0.7408066000000000   0.0408721100000000  0.4230891900000000  0.7408066000000000   0.9511162600000000  0.7075387799999999  0.9258600700000000   0.2924612200000000  0.2435774800000000  0.9258600700000000   0.7564225200000000  0.0488837400000000  0.9258600700000000   0.2435774800000000  0.9511162600000000  0.0741399300000000   0.0488837400000000  0.2924612200000000  0.0741399300000000   0.7075387799999999  0.7564225200000000  0.0741399300000000   0.6177829200000000  0.0408721100000000  0.2591934000000000   0.9591278900000000  0.5769108100000000  0.2591934000000000   0.4230891900000000  0.3822170800000000  0.2591934000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     5     5     2 0.000 0.000 0.000