# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/edbd6876-77cf-4d48-8ceb-0a5af06abf90/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 557175](https://mdr.nims.go.jp/datasets/a78f0589-0f9b-44f1-a1b2-f854fb3f438a)

## 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     3.7858860600000002    0.0000000000000000    0.0000000000000000    -1.8929430300000001    3.2786735100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   55.6866062699999986 Zn S  18  18Direct   0.0000000000000000  0.0000000000000000  0.8333184900000000   0.3333333300000000  0.6666666700000000  0.2778152300000000   0.6666666700000000  0.3333333300000000  0.7222710999999999   0.0000000000000000  0.0000000000000000  0.5555270200000000   0.3333333300000000  0.6666666700000000  0.4444276000000000   0.0000000000000000  0.0000000000000000  0.3333205200000000   0.3333333300000000  0.6666666700000000  0.9443788800000000   0.6666666700000000  0.3333333300000000  0.3888152600000000   0.6666666700000000  0.3333333300000000  0.8888466500000000   0.3333333300000000  0.6666666700000000  0.7777949100000000   0.6666666700000000  0.3333333300000000  0.2222298900000000   0.6666666700000000  0.3333333300000000  0.0555179000000000   0.3333333300000000  0.6666666700000000  0.6111480000000000   0.0000000000000000  0.0000000000000000  0.6667510700000000   0.3333333300000000  0.6666666700000000  0.1666204300000000   0.0000000000000000  0.0000000000000000  0.9998918999999999   0.6666666700000000  0.3333333300000000  0.5000232100000002   0.0000000000000000  0.0000000000000000  0.1111197000000000   0.6666666700000000  0.3333333300000000  0.0138028300000000   0.3333333300000000  0.6666666700000000  0.5694341800000000   0.0000000000000000  0.0000000000000000  0.9582686300000000   0.6666666700000000  0.3333333300000000  0.3471993300000000   0.6666666700000000  0.3333333300000000  0.8472071700000000   0.3333333300000000  0.6666666700000000  0.9027376300000000   0.3333333300000000  0.6666666700000000  0.2361877700000000   0.0000000000000000  0.0000000000000000  0.2916883600000000   0.6666666700000000  0.3333333300000000  0.1805206600000000   0.0000000000000000  0.0000000000000000  0.6251159700000000   0.6666666700000000  0.3333333300000000  0.6806322800000000   0.0000000000000000  0.0000000000000000  0.0694853400000000   0.0000000000000000  0.0000000000000000  0.5139056900000001   0.3333333300000000  0.6666666700000000  0.7361568900000000   0.6666666700000000  0.3333333300000000  0.4583911100000000   0.0000000000000000  0.0000000000000000  0.7916805300000000   0.3333333300000000  0.6666666700000000  0.1250004100000000   0.3333333300000000  0.6666666700000000  0.4027175100000000vasp-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