# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/896c2051-95ce-4d9b-a1c5-f4599c90a50e/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 557026](https://mdr.nims.go.jp/datasets/ae61536a-3197-4e12-bc03-a304a4d85d22)

## 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     3.7858928399999998    0.0000000000000000    0.0000000000000000    -1.8929464199999999    3.2786793699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   55.6864775900000026 Zn S  18  18Direct   0.0000000000000000  0.0000000000000000  0.8333066500000000   0.0000000000000000  0.0000000000000000  0.4444944400000000   0.3333333300000000  0.6666666700000000  0.2777928200000000   0.6666666700000000  0.3333333300000000  0.7222603400000001   0.0000000000000000  0.0000000000000000  0.3332828900000000   0.3333333300000000  0.6666666700000000  0.9443611500000000   0.6666666700000000  0.3333333300000000  0.3888967400000000   0.6666666700000000  0.3333333300000000  0.8888339800000000   0.6666666700000000  0.3333333300000000  0.5556137600000000   0.3333333300000000  0.6666666700000000  0.7777820900000000   0.6666666700000000  0.3333333300000000  0.2222028100000000   0.6666666700000000  0.3333333300000000  0.0554940400000000   0.3333333300000000  0.6666666700000000  0.6112158800000000   0.0000000000000000  0.0000000000000000  0.6667377999999999   0.3333333300000000  0.6666666700000000  0.1665906500000000   0.0000000000000000  0.0000000000000000  0.9998711000000000   0.3333333300000000  0.6666666700000000  0.4999937000000000   0.0000000000000000  0.0000000000000000  0.1110938100000000   0.6666666700000000  0.3333333300000000  0.0137791100000000   0.3333333300000000  0.6666666700000000  0.4583736600000000   0.3333333300000000  0.6666666700000000  0.5695809400000000   0.0000000000000000  0.0000000000000000  0.9582488700000000   0.6666666700000000  0.3333333300000000  0.5139003900000000   0.6666666700000000  0.3333333300000000  0.3471861800000000   0.6666666700000000  0.3333333300000000  0.8471947600000000   0.3333333300000000  0.6666666700000000  0.2361629600000000   0.0000000000000000  0.0000000000000000  0.2916667100000000   0.6666666700000000  0.3333333300000000  0.1804922500000000   0.0000000000000000  0.0000000000000000  0.6250987200000000   0.0000000000000000  0.0000000000000000  0.0694594400000000   0.0000000000000000  0.0000000000000000  0.4028616400000000   0.3333333300000000  0.6666666700000000  0.7361450199999999   0.3333333300000000  0.6666666700000000  0.1249711100000000   0.3333333300000000  0.6666666700000000  0.9027223400000000   0.6666666700000000  0.3333333300000000  0.6806225699999999   0.0000000000000000  0.0000000000000000  0.7916687099999999vasp-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