# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b0c86d25-a34a-4c48-9ef4-d814c7a89c53/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 555858](https://mdr.nims.go.jp/datasets/7c3b6aff-4bb8-4b98-a89f-b91f9fd40d28)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  30</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  30</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     3.7860168399999998    0.0000000000000000    0.0000000000000000    -1.8930084100000000    3.2787867600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   92.8017246699999987 Zn S  30  30Direct   0.6666666700000000  0.3333333300000000  0.2333089400000000   0.0000000000000000  0.0000000000000000  0.1999496200000000   0.0000000000000000  0.0000000000000000  0.1000021200000000   0.3333333300000000  0.6666666700000000  0.2999776400000000   0.6666666700000000  0.3333333300000000  0.0333784600000000   0.6666666700000000  0.3333333300000000  0.1333207100000000   0.3333333300000000  0.6666666700000000  0.1666398600000000   0.6666666700000000  0.3333333300000000  0.3333399800000000   0.3333333300000000  0.6666666700000000  0.0666854200000000   0.0000000000000000  0.0000000000000000  0.2666764400000000   0.3333333300000000  0.6666666700000000  0.5666422700000000   0.6666666700000000  0.3333333300000000  0.5332829500000000   0.6666666700000000  0.3333333300000000  0.4333354500000000   0.0000000000000000  0.0000000000000000  0.6333109699999999   0.3333333300000000  0.6666666700000000  0.3667117900000000   0.3333333300000000  0.6666666700000000  0.4666540400000000   0.0000000000000000  0.0000000000000000  0.4999731900000000   0.3333333300000000  0.6666666700000000  0.6666733100000000   0.0000000000000000  0.0000000000000000  0.4000187500000000   0.6666666700000000  0.3333333300000000  0.6000097700000000   0.0000000000000000  0.0000000000000000  0.8999756000000000   0.3333333300000000  0.6666666700000000  0.8666162900000001   0.3333333300000000  0.6666666700000000  0.7666687900000000   0.6666666700000000  0.3333333300000000  0.9666443000000000   0.0000000000000000  0.0000000000000000  0.7000451200000000   0.0000000000000000  0.0000000000000000  0.7999873700000000   0.6666666700000000  0.3333333300000000  0.8333065300000000   0.0000000000000000  0.0000000000000000  0.0000066400000000   0.6666666700000000  0.3333333300000000  0.7333520900000000   0.3333333300000000  0.6666666700000000  0.9333431100000000   0.0000000000000000  0.0000000000000000  0.2249310800000000   0.6666666700000000  0.3333333300000000  0.0583539200000000   0.3333333300000000  0.6666666700000000  0.1916233500000000   0.3333333300000000  0.6666666700000000  0.0916701100000000   0.6666666700000000  0.3333333300000000  0.1583070900000000   0.6666666700000000  0.3333333300000000  0.2583362400000000   0.3333333300000000  0.6666666700000000  0.3249600400000000   0.0000000000000000  0.0000000000000000  0.2916496600000000   0.0000000000000000  0.0000000000000000  0.1249874000000000   0.0000000000000000  0.0000000000000000  0.0250352800000000   0.6666666700000000  0.3333333300000000  0.5582644100000000   0.3333333300000000  0.6666666700000000  0.3916872600000000   0.0000000000000000  0.0000000000000000  0.5249566900000000   0.0000000000000000  0.0000000000000000  0.4250034500000000   0.3333333300000000  0.6666666700000000  0.4916404200000000   0.3333333300000000  0.6666666700000000  0.5916695700000000   0.0000000000000000  0.0000000000000000  0.6582933700000000   0.6666666700000000  0.3333333300000000  0.6249829900000000   0.6666666700000000  0.3333333300000000  0.4583207300000000   0.6666666700000000  0.3333333300000000  0.3583686200000000   0.3333333300000000  0.6666666700000000  0.8915977400000000   0.0000000000000000  0.0000000000000000  0.7250205900000000   0.6666666700000000  0.3333333300000000  0.8582900200000000   0.6666666700000000  0.3333333300000000  0.7583367800000000   0.0000000000000000  0.0000000000000000  0.8249737600000000   0.0000000000000000  0.0000000000000000  0.9250029100000000   0.6666666700000000  0.3333333300000000  0.9916267000000000   0.3333333300000000  0.6666666700000000  0.9583163200000000   0.3333333300000000  0.6666666700000000  0.7916540599999999   0.3333333300000000  0.6666666700000000  0.6917019500000000vasp-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