# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/788ced8f-327a-4d84-ab49-f9cdd766ea30/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 581425](https://mdr.nims.go.jp/datasets/f61ceab7-4d4a-4d90-abe9-860276ed4aaf)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  36</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     3.7865159199999998    0.0000000000000000    0.0000000000000000    -1.8932579500000000    3.2792189700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000  111.3255833500000023 Zn S  36  36Direct   0.0000000000000000  0.0000000000000000  0.8333352500000000   0.3333333300000000  0.6666666700000000  0.8888817600000000   0.3333333300000000  0.6666666700000000  0.0833198000000000   0.6666666700000000  0.3333333300000000  0.4444678300000000   0.0000000000000000  0.0000000000000000  0.5833351300000000   0.3333333300000000  0.6666666700000000  0.6388857200000000   0.6666666700000000  0.3333333300000000  0.8611100300000000   0.6666666700000000  0.3333333300000000  0.0277636300000000   0.6666666700000000  0.3333333300000000  0.2777304000000000   0.0000000000000000  0.0000000000000000  0.0555672300000000   0.0000000000000000  0.0000000000000000  0.1666867000000000   0.6666666700000000  0.3333333300000000  0.6944395100000000   0.3333333300000000  0.6666666700000000  0.7222187500000000   0.6666666700000000  0.3333333300000000  0.1944481100000000   0.3333333300000000  0.6666666700000000  0.9721915200000000   0.3333333300000000  0.6666666700000000  0.3889046500000000   0.6666666700000000  0.3333333300000000  0.1111303000000000   0.0000000000000000  0.0000000000000000  0.4167051700000000   0.3333333300000000  0.6666666700000000  0.8055574700000000   0.3333333300000000  0.6666666700000000  0.3055428100000000   0.6666666700000000  0.3333333300000000  0.7777782500000000   0.6666666700000000  0.3333333300000000  0.9444221900000001   0.0000000000000000  0.0000000000000000  0.5000085000000001   0.3333333300000000  0.6666666700000000  0.5555583900000001   0.3333333300000000  0.6666666700000000  0.1389293600000000   0.0000000000000000  0.0000000000000000  0.9166519500000000   0.6666666700000000  0.3333333300000000  0.6111107800000000   0.6666666700000000  0.3333333300000000  0.5277824300000000   0.3333333300000000  0.6666666700000000  0.4722365800000000   0.0000000000000000  0.0000000000000000  0.6666616000000001   0.3333333300000000  0.6666666700000000  0.2222115800000000   0.0000000000000000  0.0000000000000000  0.9999494799999999   0.6666666700000000  0.3333333300000000  0.3333448500000000   0.0000000000000000  0.0000000000000000  0.3610950700000000   0.0000000000000000  0.0000000000000000  0.2499755900000000   0.0000000000000000  0.0000000000000000  0.7499985300000001   0.3333333300000000  0.6666666700000000  0.1181082800000000   0.3333333300000000  0.6666666700000000  0.3680432000000000   0.0000000000000000  0.0000000000000000  0.7291675600000000   0.3333333300000000  0.6666666700000000  0.2013873500000000   0.6666666700000000  0.3333333300000000  0.9235954400000000   0.0000000000000000  0.0000000000000000  0.8958249500000000   0.3333333300000000  0.6666666700000000  0.5347286700000000   0.0000000000000000  0.0000000000000000  0.0347443700000000   0.3333333300000000  0.6666666700000000  0.7847266500000000   0.3333333300000000  0.6666666700000000  0.8680541200000000   0.6666666700000000  0.3333333300000000  0.0069006100000000   0.0000000000000000  0.0000000000000000  0.4791804900000000   0.0000000000000000  0.0000000000000000  0.2291509300000000   0.0000000000000000  0.0000000000000000  0.3958835600000000   0.6666666700000000  0.3333333300000000  0.7569473000000000   0.6666666700000000  0.3333333300000000  0.2569143100000000   0.6666666700000000  0.3333333300000000  0.3125224900000000   0.6666666700000000  0.3333333300000000  0.6736093400000001   0.3333333300000000  0.6666666700000000  0.9513649500000000   0.0000000000000000  0.0000000000000000  0.1458638900000000   0.6666666700000000  0.3333333300000000  0.0902684000000000   0.0000000000000000  0.0000000000000000  0.5625050800000000   0.3333333300000000  0.6666666700000000  0.4514099500000000   0.6666666700000000  0.3333333300000000  0.5069536200000000   0.6666666700000000  0.3333333300000000  0.1736244100000000   0.6666666700000000  0.3333333300000000  0.8402810100000000   0.3333333300000000  0.6666666700000000  0.2846803000000000   0.0000000000000000  0.0000000000000000  0.3402799700000000   0.3333333300000000  0.6666666700000000  0.6180565900000000   0.6666666700000000  0.3333333300000000  0.5902812600000000   0.0000000000000000  0.0000000000000000  0.8125049000000000   0.6666666700000000  0.3333333300000000  0.4236427600000000   0.0000000000000000  0.0000000000000000  0.6458322599999999   0.0000000000000000  0.0000000000000000  0.9791323700000000   0.3333333300000000  0.6666666700000000  0.0625037400000000   0.3333333300000000  0.6666666700000000  0.7013880400000000vasp-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