# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fe6ffc5b-f08b-4128-b16e-881a3ab536c8/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 / R3m (160) / materials id 557151](https://mdr.nims.go.jp/datasets/11a96588-3289-4ef7-adfa-2f7414be4da4)

## 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     3.7857100400000001    0.0000000000000000    0.0000000000000000    -1.8928550099999999    3.2785210600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   74.2556931200000037 Zn S  24  24Direct   0.6666666700000000  0.3333333300000000  0.0416778600000000   0.3333333300000000  0.6666666700000000  0.0832996800000000   0.6666666700000000  0.3333333300000000  0.3333149400000000   0.0000000000000000  0.0000000000000000  0.1250108400000000   0.0000000000000000  0.0000000000000000  0.2499803000000000   0.3333333300000000  0.6666666700000000  0.1667071000000000   0.6666666700000000  0.3333333300000000  0.2083420600000000   0.3333333300000000  0.6666666700000000  0.2916043600000000   0.3333333300000000  0.6666666700000000  0.3750111900000000   0.0000000000000000  0.0000000000000000  0.4166330200000000   0.3333333300000000  0.6666666700000000  0.6666482700000000   0.6666666700000000  0.3333333300000000  0.4583441800000000   0.6666666700000000  0.3333333300000000  0.5833136300000000   0.0000000000000000  0.0000000000000000  0.5000404300000000   0.3333333300000000  0.6666666700000000  0.5416753999999999   0.0000000000000000  0.0000000000000000  0.6249377000000000   0.0000000000000000  0.0000000000000000  0.7083445300000000   0.6666666700000000  0.3333333300000000  0.7499663500000000   0.0000000000000000  0.0000000000000000  0.9999816000000000   0.3333333300000000  0.6666666700000000  0.7916775100000000   0.3333333300000000  0.6666666700000000  0.9166469600000000   0.6666666700000000  0.3333333300000000  0.8333737600000000   0.0000000000000000  0.0000000000000000  0.8750087300000000   0.6666666700000000  0.3333333300000000  0.9582710300000000   0.6666666700000000  0.3333333300000000  0.1771171600000000   0.3333333300000000  0.6666666700000000  0.0520878200000000   0.0000000000000000  0.0000000000000000  0.0937292100000000   0.0000000000000000  0.0000000000000000  0.2187553700000000   0.3333333300000000  0.6666666700000000  0.1354849400000000   0.6666666700000000  0.3333333300000000  0.0104561200000000   0.3333333300000000  0.6666666700000000  0.2603926100000000   0.6666666700000000  0.3333333300000000  0.3020336600000000   0.3333333300000000  0.6666666700000000  0.5104504999999999   0.0000000000000000  0.0000000000000000  0.3854211500000000   0.6666666700000000  0.3333333300000000  0.4270625500000000   0.6666666700000000  0.3333333300000000  0.5520887000000000   0.0000000000000000  0.0000000000000000  0.4688182700000000   0.3333333300000000  0.6666666700000000  0.3437894500000000   0.0000000000000000  0.0000000000000000  0.5937259400000000   0.3333333300000000  0.6666666700000000  0.6353670000000000   0.0000000000000000  0.0000000000000000  0.8437838300000000   0.6666666700000000  0.3333333300000000  0.7187544800000000   0.3333333300000000  0.6666666700000000  0.7603958800000000   0.3333333300000000  0.6666666700000000  0.8854220300000000   0.6666666700000000  0.3333333300000000  0.8021516000000000   0.0000000000000000  0.0000000000000000  0.6771227900000000   0.6666666700000000  0.3333333300000000  0.9270592800000000   0.0000000000000000  0.0000000000000000  0.9687003300000000vasp-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