# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e643ad96-06f0-497d-8311-3d8643cec3c9/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 557346](https://mdr.nims.go.jp/datasets/8ed60af0-90c5-4412-9f6b-064066adc02b)

## 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     3.7858822100000000    0.0000000000000000    0.0000000000000000    -1.8929411000000000    3.2786701599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   55.6866607999999985 Zn S  18  18Direct   0.0000000000000000  0.0000000000000000  0.8333311700000000   0.3333333300000000  0.6666666700000000  0.7778123600000000   0.0000000000000000  0.0000000000000000  0.5000414200000001   0.6666666700000000  0.3333333300000000  0.4445222200000000   0.6666666700000000  0.3333333300000000  0.7222964300000000   0.3333333300000000  0.6666666700000000  0.9443807600000000   0.3333333300000000  0.6666666700000000  0.3889221900000000   0.6666666700000000  0.3333333300000000  0.2221244300000000   0.6666666700000000  0.3333333300000000  0.8888547900000000   0.3333333300000000  0.6666666700000000  0.5555665100000000   0.0000000000000000  0.0000000000000000  0.2777335500000000   0.6666666700000000  0.3333333300000000  0.6110755900000000   0.6666666700000000  0.3333333300000000  0.0555132600000000   0.0000000000000000  0.0000000000000000  0.6666970200000000   0.3333333300000000  0.6666666700000000  0.1666298700000000   0.0000000000000000  0.0000000000000000  0.9998897100000000   0.6666666700000000  0.3333333300000000  0.3333085500000000   0.0000000000000000  0.0000000000000000  0.1111152400000000   0.6666666700000000  0.3333333300000000  0.0137991600000000   0.6666666700000000  0.3333333300000000  0.2916955700000000   0.0000000000000000  0.0000000000000000  0.9582680600000000   0.3333333300000000  0.6666666700000000  0.5139283800000001   0.6666666700000000  0.3333333300000000  0.4028891200000000   0.6666666700000000  0.3333333300000000  0.8472174000000000   0.0000000000000000  0.0000000000000000  0.4584039600000000   0.3333333300000000  0.6666666700000000  0.9027424100000000   0.6666666700000000  0.3333333300000000  0.1805080900000000   0.0000000000000000  0.0000000000000000  0.6249831299999999   0.6666666700000000  0.3333333300000000  0.6806625600000000   0.0000000000000000  0.0000000000000000  0.0694812800000000   0.3333333300000000  0.6666666700000000  0.7361761099999999   0.3333333300000000  0.6666666700000000  0.3472107800000000   0.0000000000000000  0.0000000000000000  0.2360255800000000   0.6666666700000000  0.3333333300000000  0.5694536200000000   0.0000000000000000  0.0000000000000000  0.7916955800000001   0.3333333300000000  0.6666666700000000  0.1249941500000000vasp-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