# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/74d386a6-28be-4546-b211-4ed229762759/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 18377](https://mdr.nims.go.jp/datasets/b7d85467-b25c-4bf2-9a00-7f63dba3d6e5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  30</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  30</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 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 S Zn   1.0     3.7848241499999999    0.0000000000000000    0.0000000000000000    -1.8924120799999999    3.2777538700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   92.8699146200000030 S Zn  30  30Direct   0.6666666700000000  0.3333333300000000  0.9914575300000000   0.0000000000000000  0.0000000000000000  0.9580688800000000   0.3333333300000000  0.6666666700000000  0.9247755400000000   0.0000000000000000  0.0000000000000000  0.8913867400000000   0.6666666700000000  0.3333333300000000  0.8580916800000000   0.0000000000000000  0.0000000000000000  0.8247018100000000   0.3333333300000000  0.6666666700000000  0.7914092200000000   0.0000000000000000  0.0000000000000000  0.7580190200000000   0.6666666700000000  0.3333333300000000  0.7247250800000000   0.3333333300000000  0.6666666700000000  0.6914264299999999   0.3333333300000000  0.6666666700000000  0.3247908600000000   0.6666666700000000  0.3333333300000000  0.2914022100000000   0.0000000000000000  0.0000000000000000  0.2581088700000000   0.6666666700000000  0.3333333300000000  0.2247200700000000   0.3333333300000000  0.6666666700000000  0.1914250100000000   0.6666666700000000  0.3333333300000000  0.1580351400000000   0.0000000000000000  0.0000000000000000  0.1247425600000000   0.6666666700000000  0.3333333300000000  0.0913523500000000   0.3333333300000000  0.6666666700000000  0.0580584100000000   0.0000000000000000  0.0000000000000000  0.0247597700000000   0.0000000000000000  0.0000000000000000  0.6581241900000000   0.3333333300000000  0.6666666700000000  0.6247355500000000   0.6666666700000000  0.3333333300000000  0.5914421999999999   0.3333333300000000  0.6666666700000000  0.5580534100000001   0.0000000000000000  0.0000000000000000  0.5247583499999999   0.3333333300000000  0.6666666700000000  0.4913684700000000   0.6666666700000000  0.3333333300000000  0.4580758900000000   0.3333333300000000  0.6666666700000000  0.4246856900000000   0.0000000000000000  0.0000000000000000  0.3913917500000000   0.6666666700000000  0.3333333300000000  0.3580931000000000   0.6666666700000000  0.3333333300000000  0.9664449100000000   0.0000000000000000  0.0000000000000000  0.9331167700000000   0.3333333300000000  0.6666666700000000  0.8997647600000001   0.0000000000000000  0.0000000000000000  0.8664334499999999   0.6666666700000000  0.3333333300000000  0.8330809700000000   0.0000000000000000  0.0000000000000000  0.7997477200000001   0.3333333300000000  0.6666666700000000  0.7663998200000000   0.0000000000000000  0.0000000000000000  0.7330546000000000   0.6666666700000000  0.3333333300000000  0.6997585300000000   0.0000000000000000  0.0000000000000000  0.9998032300000000   0.3333333300000000  0.6666666700000000  0.2997782400000000   0.6666666700000000  0.3333333300000000  0.2664501000000000   0.0000000000000000  0.0000000000000000  0.2330981000000000   0.6666666700000000  0.3333333300000000  0.1997667800000000   0.3333333300000000  0.6666666700000000  0.1664143000000000   0.6666666700000000  0.3333333300000000  0.1330810500000000   0.0000000000000000  0.0000000000000000  0.0997331500000000   0.6666666700000000  0.3333333300000000  0.0663879300000000   0.3333333300000000  0.6666666700000000  0.0330918600000000   0.6666666700000000  0.3333333300000000  0.3331365700000000   0.0000000000000000  0.0000000000000000  0.6331115700000001   0.3333333300000000  0.6666666700000000  0.5997834300000000   0.6666666700000000  0.3333333300000000  0.5664314300000000   0.3333333300000000  0.6666666700000000  0.5331001200000001   0.0000000000000000  0.0000000000000000  0.4997476400000000   0.3333333300000000  0.6666666700000000  0.4664143800000000   0.6666666700000000  0.3333333300000000  0.4330664800000000   0.3333333300000000  0.6666666700000000  0.3997212700000000   0.0000000000000000  0.0000000000000000  0.3664251900000000   0.3333333300000000  0.6666666700000000  0.6664699000000001vasp-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