# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9319ee90-3ee8-45f6-a4c4-c4f9577c787c/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 Al2ZnS4 / Fd-3m (227) / materials id 4842](https://mdr.nims.go.jp/datasets/99035072-cd1d-4d07-b22d-eaa0c332b94f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  32</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 = 359.739900     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 Al S Zn   1.0     9.9733489199999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9733489199999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9733489199999994 Al S 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   0.1158934600000000  0.6158934600000000  0.3841065400000000   0.1341065400000000  0.3658934600000000  0.1341065400000000   0.6158934600000000  0.8841065400000000  0.6158934600000000   0.6341065400000000  0.6341065400000000  0.3658934600000000   0.8658934600000000  0.8658934600000000  0.3658934600000000   0.8658934600000000  0.6341065400000000  0.1341065400000000   0.8841065400000000  0.3841065400000000  0.3841065400000000   0.8841065400000000  0.6158934600000000  0.6158934600000000   0.1158934600000000  0.1158934600000000  0.8841065400000000   0.1341065400000000  0.8658934600000000  0.6341065400000000   0.6158934600000000  0.3841065400000000  0.1158934600000000   0.6341065400000000  0.1341065400000000  0.8658934600000000   0.8658934600000000  0.3658934600000000  0.8658934600000000   0.8658934600000000  0.1341065400000000  0.6341065400000000   0.8841065400000000  0.8841065400000000  0.8841065400000000   0.8841065400000000  0.1158934600000000  0.1158934600000000   0.6158934600000000  0.6158934600000000  0.8841065400000000   0.6341065400000000  0.3658934600000000  0.6341065400000000   0.1158934600000000  0.8841065400000000  0.1158934600000000   0.1341065400000000  0.6341065400000000  0.8658934600000000   0.3658934600000000  0.8658934600000000  0.8658934600000000   0.3658934600000000  0.6341065400000000  0.6341065400000000   0.3841065400000000  0.3841065400000000  0.8841065400000000   0.3841065400000000  0.6158934600000000  0.1158934600000000   0.6158934600000000  0.1158934600000000  0.3841065400000000   0.6341065400000000  0.8658934600000000  0.1341065400000000   0.1158934600000000  0.3841065400000000  0.6158934600000000   0.1341065400000000  0.1341065400000000  0.3658934600000000   0.3658934600000000  0.3658934600000000  0.3658934600000000   0.3658934600000000  0.1341065400000000  0.1341065400000000   0.3841065400000000  0.8841065400000000  0.3841065400000000   0.3841065400000000  0.1158934600000000  0.6158934600000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 359.739900     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