# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e447722f-f17b-4b57-9341-29736151837c/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 556152](https://mdr.nims.go.jp/datasets/5d1454a8-0269-41ad-ad1d-9dedce5cf05f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  72</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     3.7858842099999999    0.0000000000000000    0.0000000000000000    -1.8929421000000000    3.2786719000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   55.6862264399999987 Zn S  18  18Direct   0.0000000000000000  0.0000000000000000  0.8333487300000000   0.6666666700000000  0.3333333300000000  0.7222227299999999   0.0000000000000000  0.0000000000000000  0.6110945500000000   0.3333333300000000  0.6666666700000000  0.6666008400000000   0.3333333300000000  0.6666666700000000  0.9444062400000000   0.3333333300000000  0.6666666700000000  0.3888386300000000   0.6666666700000000  0.3333333300000000  0.8888766100000000   0.0000000000000000  0.0000000000000000  0.9999205400000000   0.6666666700000000  0.3333333300000000  0.5555679800000000   0.3333333300000000  0.6666666700000000  0.7778265700000000   0.0000000000000000  0.0000000000000000  0.4444537200000000   0.0000000000000000  0.0000000000000000  0.2777584900000000   0.6666666700000000  0.3333333300000000  0.2221570600000000   0.6666666700000000  0.3333333300000000  0.0555470100000000   0.3333333300000000  0.6666666700000000  0.1666637100000000   0.6666666700000000  0.3333333300000000  0.3333462400000000   0.3333333300000000  0.6666666700000000  0.5000505800000000   0.0000000000000000  0.0000000000000000  0.1111483000000000   0.6666666700000000  0.3333333300000000  0.2917182200000000   0.3333333300000000  0.6666666700000000  0.1250276800000000   0.3333333300000000  0.6666666700000000  0.4584178300000000   0.0000000000000000  0.0000000000000000  0.9582964400000000   0.6666666700000000  0.3333333300000000  0.5139301400000000   0.0000000000000000  0.0000000000000000  0.0695136900000000   0.0000000000000000  0.0000000000000000  0.4027429600000000   0.6666666700000000  0.3333333300000000  0.8472368600000000   0.3333333300000000  0.6666666700000000  0.9027665800000000   0.6666666700000000  0.3333333300000000  0.0138322200000000   0.6666666700000000  0.3333333300000000  0.1805411400000000   0.0000000000000000  0.0000000000000000  0.5694554600000000   0.3333333300000000  0.6666666700000000  0.7361905799999999   0.3333333300000000  0.6666666700000000  0.3472216100000000   0.3333333300000000  0.6666666700000000  0.6249788000000001   0.0000000000000000  0.0000000000000000  0.2360530300000000   0.6666666700000000  0.3333333300000000  0.6805082900000000   0.0000000000000000  0.0000000000000000  0.7917099300000000vasp-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