# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/34054877-7441-4f69-890a-d2e84ac3c1e6/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 ZnS / P3m1 (156) / materials id 554829](https://mdr.nims.go.jp/datasets/75d51f2d-fa3f-4006-91c3-945311114b05)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  24</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 Zn S   1.0     3.7861748500000001    0.0000000000000000    0.0000000000000000    -1.8930874300000000    3.2789236000000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   74.2323732800000045 Zn S  24  24Direct   0.6666666700000000  0.3333333300000000  0.6667189900000000   0.0000000000000000  0.0000000000000000  0.6250111100000000   0.3333333300000000  0.6666666700000000  0.5416544000000000   0.3333333300000000  0.6666666700000000  0.1666776500000000   0.6666666700000000  0.3333333300000000  0.9166222300000000   0.0000000000000000  0.0000000000000000  0.2083793200000000   0.6666666700000000  0.3333333300000000  0.0833288600000000   0.6666666700000000  0.3333333300000000  0.7916709000000000   0.6666666700000000  0.3333333300000000  0.2500229600000000   0.0000000000000000  0.0000000000000000  0.3333111800000000   0.3333333300000000  0.6666666700000000  0.9582586500000000   0.0000000000000000  0.0000000000000000  0.8749737500000000   0.3333333300000000  0.6666666700000000  0.8333222499999999   0.3333333300000000  0.6666666700000000  0.7083668900000000   0.0000000000000000  0.0000000000000000  0.5000067600000000   0.3333333300000000  0.6666666700000000  0.4166619500000000   0.3333333300000000  0.6666666700000000  0.0416832200000000   0.6666666700000000  0.3333333300000000  0.5832903899999999   0.3333333300000000  0.6666666700000000  0.2916669400000000   0.0000000000000000  0.0000000000000000  0.1249615600000000   0.6666666700000000  0.3333333300000000  0.4583629700000000   0.6666666700000000  0.3333333300000000  0.3749424500000000   0.0000000000000000  0.0000000000000000  0.9999788500000000   0.0000000000000000  0.0000000000000000  0.7500172200000000   0.6666666700000000  0.3333333300000000  0.0520943400000000   0.0000000000000000  0.0000000000000000  0.1771496900000000   0.3333333300000000  0.6666666700000000  0.8020861500000001   0.3333333300000000  0.6666666700000000  0.0104527200000000   0.6666666700000000  0.3333333300000000  0.2187890300000000   0.3333333300000000  0.6666666700000000  0.6771313000000000   0.0000000000000000  0.0000000000000000  0.5937201000000000   0.0000000000000000  0.0000000000000000  0.3020783000000000   0.0000000000000000  0.0000000000000000  0.4687727700000000   0.6666666700000000  0.3333333300000000  0.4271333200000000   0.6666666700000000  0.3333333300000000  0.5520687399999999   0.6666666700000000  0.3333333300000000  0.7604341800000000   0.0000000000000000  0.0000000000000000  0.9686879700000000   0.6666666700000000  0.3333333300000000  0.3437225200000000   0.3333333300000000  0.6666666700000000  0.2604344500000000   0.0000000000000000  0.0000000000000000  0.8437382000000000   0.3333333300000000  0.6666666700000000  0.1353886200000000   0.3333333300000000  0.6666666700000000  0.3853717500000000   0.0000000000000000  0.0000000000000000  0.7187815600000000   0.6666666700000000  0.3333333300000000  0.6354869900000000   0.3333333300000000  0.6666666700000000  0.5104200500000000   0.3333333300000000  0.6666666700000000  0.9270368100000000   0.6666666700000000  0.3333333300000000  0.8853874000000000   0.0000000000000000  0.0000000000000000  0.0937415400000000vasp-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     6     6     1 0.000 0.000 0.000