# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/43b3ec45-2976-4451-a90f-0f4a6ca0ab79/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 556105](https://mdr.nims.go.jp/datasets/1214ea0a-69d5-4657-9fde-3382a03f4fcb)

## 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     3.7859836100000002    0.0000000000000000    0.0000000000000000    -1.8929917999999999    3.2787579899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   92.8007606900000042 Zn S  30  30Direct   0.3333333300000000  0.6666666700000000  0.0331039700000000   0.6666666700000000  0.3333333300000000  0.2663997700000000   0.3333333300000000  0.6666666700000000  0.1997828700000000   0.0000000000000000  0.0000000000000000  0.0997362800000000   0.3333333300000000  0.6666666700000000  0.2997582300000000   0.3333333300000000  0.6666666700000000  0.1330482200000000   0.6666666700000000  0.3333333300000000  0.3331331000000000   0.0000000000000000  0.0000000000000000  0.2330863200000000   0.6666666700000000  0.3333333300000000  0.1664108200000000   0.6666666700000000  0.3333333300000000  0.0664194300000000   0.0000000000000000  0.0000000000000000  0.3664373100000000   0.3333333300000000  0.6666666700000000  0.5997331100000001   0.0000000000000000  0.0000000000000000  0.5331162100000000   0.6666666700000000  0.3333333300000000  0.4330696100000000   0.0000000000000000  0.0000000000000000  0.6330915600000000   0.0000000000000000  0.0000000000000000  0.4663815500000000   0.3333333300000000  0.6666666700000000  0.6664664300000001   0.6666666700000000  0.3333333300000000  0.5664196500000001   0.3333333300000000  0.6666666700000000  0.4997441500000000   0.3333333300000000  0.6666666700000000  0.3997527700000000   0.6666666700000000  0.3333333300000000  0.6997706400000000   0.0000000000000000  0.0000000000000000  0.9330664399999999   0.6666666700000000  0.3333333300000000  0.8664495400000000   0.3333333300000000  0.6666666700000000  0.7664029400000000   0.6666666700000000  0.3333333300000000  0.9664249000000000   0.6666666700000000  0.3333333300000000  0.7997148800000000   0.0000000000000000  0.0000000000000000  0.9997997600000000   0.3333333300000000  0.6666666700000000  0.8997529900000000   0.0000000000000000  0.0000000000000000  0.8330774900000000   0.0000000000000000  0.0000000000000000  0.7330861000000000   0.0000000000000000  0.0000000000000000  0.2580707600000000   0.0000000000000000  0.0000000000000000  0.1247201500000000   0.3333333300000000  0.6666666700000000  0.0580884900000000   0.6666666700000000  0.3333333300000000  0.1914398200000000   0.3333333300000000  0.6666666700000000  0.1580307400000000   0.3333333300000000  0.6666666700000000  0.3247884700000000   0.6666666700000000  0.3333333300000000  0.2913805700000000   0.3333333300000000  0.6666666700000000  0.2247566500000000   0.0000000000000000  0.0000000000000000  0.0247735000000000   0.6666666700000000  0.3333333300000000  0.0914045000000000   0.6666666700000000  0.3333333300000000  0.5914041000000000   0.6666666700000000  0.3333333300000000  0.4580534800000000   0.0000000000000000  0.0000000000000000  0.3914218200000000   0.3333333300000000  0.6666666700000000  0.5247731500000000   0.0000000000000000  0.0000000000000000  0.4913640700000000   0.0000000000000000  0.0000000000000000  0.6581218000000000   0.3333333300000000  0.6666666700000000  0.6247138999999999   0.0000000000000000  0.0000000000000000  0.5580899900000000   0.6666666700000000  0.3333333300000000  0.3581068300000000   0.3333333300000000  0.6666666700000000  0.4247378400000000   0.3333333300000000  0.6666666700000000  0.9247374300000000   0.3333333300000000  0.6666666700000000  0.7913868100000000   0.6666666700000000  0.3333333300000000  0.7247551600000000   0.0000000000000000  0.0000000000000000  0.8581064800000000   0.6666666700000000  0.3333333300000000  0.8246974000000000   0.6666666700000000  0.3333333300000000  0.9914551400000000   0.0000000000000000  0.0000000000000000  0.9580472300000000   0.6666666700000000  0.3333333300000000  0.8914233200000000   0.3333333300000000  0.6666666700000000  0.6914401700000000   0.0000000000000000  0.0000000000000000  0.7580711700000000vasp-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