# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cd53032a-0225-47b4-a269-a8c959426071/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 554630](https://mdr.nims.go.jp/datasets/9a30b2de-9fd2-4a20-b9c6-bfac091e78fc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  24</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     3.7856827499999999    0.0000000000000000    0.0000000000000000    -1.8928413799999999    3.2784974299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   74.2560249200000015 Zn S  24  24Direct   0.3333333300000000  0.6666666700000000  0.9583879500000000   0.3333333300000000  0.6666666700000000  0.4583365200000000   0.0000000000000000  0.0000000000000000  0.3750027800000000   0.6666666700000000  0.3333333300000000  0.3333054500000000   0.6666666700000000  0.3333333300000000  0.7082941300000001   0.3333333300000000  0.6666666700000000  0.0833563100000000   0.0000000000000000  0.0000000000000000  0.9167085100000000   0.3333333300000000  0.6666666700000000  0.5417455400000000   0.3333333300000000  0.6666666700000000  0.2082755400000000   0.0000000000000000  0.0000000000000000  0.8333232300000000   0.6666666700000000  0.3333333300000000  0.0417171600000000   0.0000000000000000  0.0000000000000000  0.1249973600000000   0.6666666700000000  0.3333333300000000  0.1666385800000000   0.6666666700000000  0.3333333300000000  0.4167148700000000   0.0000000000000000  0.0000000000000000  0.5000333100000001   0.0000000000000000  0.0000000000000000  0.6250139600000000   0.3333333300000000  0.6666666700000000  0.6666550000000000   0.3333333300000000  0.6666666700000000  0.2916840000000000   0.6666666700000000  0.3333333300000000  0.5833723600000000   0.0000000000000000  0.0000000000000000  0.2499729200000000   0.3333333300000000  0.6666666700000000  0.7916191500000000   0.0000000000000000  0.0000000000000000  0.0000954600000000   0.6666666700000000  0.3333333300000000  0.8750033400000000   0.0000000000000000  0.0000000000000000  0.7499261699999999   0.3333333300000000  0.6666666700000000  0.6978802600000000   0.6666666700000000  0.3333333300000000  0.1978639700000000   0.6666666700000000  0.3333333300000000  0.4479270700000000   0.0000000000000000  0.0000000000000000  0.4062848700000000   0.0000000000000000  0.0000000000000000  0.5313152999999999   0.3333333300000000  0.6666666700000000  0.5729584700000000   0.3333333300000000  0.6666666700000000  0.3228960000000000   0.0000000000000000  0.0000000000000000  0.7811467599999999   0.0000000000000000  0.0000000000000000  0.8645316600000000   0.0000000000000000  0.0000000000000000  0.0313064900000000   0.3333333300000000  0.6666666700000000  0.9896680100000000   0.0000000000000000  0.0000000000000000  0.1562233500000000   0.0000000000000000  0.0000000000000000  0.9479169800000000   0.0000000000000000  0.0000000000000000  0.6562398000000000   0.6666666700000000  0.3333333300000000  0.7395176100000000   0.0000000000000000  0.0000000000000000  0.2812545200000000   0.3333333300000000  0.6666666700000000  0.4895587400000000   0.6666666700000000  0.3333333300000000  0.3645278700000000   0.6666666700000000  0.3333333300000000  0.0729419500000000   0.3333333300000000  0.6666666700000000  0.1145820400000000   0.6666666700000000  0.3333333300000000  0.6145981000000000   0.3333333300000000  0.6666666700000000  0.8228989600000001   0.6666666700000000  0.3333333300000000  0.9062838000000000   0.3333333300000000  0.6666666700000000  0.2394978700000000vasp-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