# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e7068bf2-ee43-4bb6-8a3c-854fd0f9a213/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 Li2ZnCl4 / Fd-3m (227) / materials id 22961](https://mdr.nims.go.jp/datasets/00491d04-a9ca-4847-8018-d074dd7b7bfb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  32</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 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/POSCAR-unitcell Li Cl Zn   1.0    10.2305264099999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2305264099999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2305264099999995 Li Cl Zn  16  32   8Direct   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.8750000000000000  0.3750000000000000  0.6250000000000000   0.1250000000000000  0.8750000000000000  0.8750000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.8750000000000000  0.8750000000000000  0.1250000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.6250000000000000  0.1250000000000000  0.6250000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.6250000000000000  0.8750000000000000  0.3750000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.3750000000000000  0.1250000000000000  0.3750000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.1215141000000000  0.6215141000000000  0.3784859000000000   0.1284859000000000  0.3715141000000000  0.1284859000000000   0.6215141000000000  0.8784859000000000  0.6215141000000000   0.6284859000000000  0.6284859000000000  0.3715141000000000   0.8715141000000000  0.8715141000000000  0.3715141000000000   0.8715141000000000  0.6284859000000000  0.1284859000000000   0.8784859000000000  0.3784859000000000  0.3784859000000000   0.8784859000000000  0.6215141000000000  0.6215141000000000   0.1215141000000000  0.1215141000000000  0.8784859000000000   0.1284859000000000  0.8715141000000000  0.6284859000000000   0.6215141000000000  0.3784859000000000  0.1215141000000000   0.6284859000000000  0.1284859000000000  0.8715141000000000   0.8715141000000000  0.3715141000000000  0.8715141000000000   0.8715141000000000  0.1284859000000000  0.6284859000000000   0.8784859000000000  0.8784859000000000  0.8784859000000000   0.8784859000000000  0.1215141000000000  0.1215141000000000   0.6215141000000000  0.6215141000000000  0.8784859000000000   0.6284859000000000  0.3715141000000000  0.6284859000000000   0.1215141000000000  0.8784859000000000  0.1215141000000000   0.1284859000000000  0.6284859000000000  0.8715141000000000   0.3715141000000000  0.8715141000000000  0.8715141000000000   0.3715141000000000  0.6284859000000000  0.6284859000000000   0.3784859000000000  0.3784859000000000  0.8784859000000000   0.3784859000000000  0.6215141000000000  0.1215141000000000   0.6215141000000000  0.1215141000000000  0.3784859000000000   0.6284859000000000  0.8715141000000000  0.1284859000000000   0.1215141000000000  0.3784859000000000  0.6215141000000000   0.1284859000000000  0.1284859000000000  0.3715141000000000   0.3715141000000000  0.3715141000000000  0.3715141000000000   0.3715141000000000  0.1284859000000000  0.1284859000000000   0.3784859000000000  0.8784859000000000  0.3784859000000000   0.3784859000000000  0.1215141000000000  0.6215141000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000vasp-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     2     2     2 0.000 0.000 0.000