# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a2a980cc-a9b5-4909-a14e-bd5e5604efa8/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 556000](https://mdr.nims.go.jp/datasets/dcf865a6-f56f-4159-a185-767e6d651c44)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  22</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  22</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     3.7861516300000000    0.0000000000000000    0.0000000000000000    -1.8930758200000000    3.2789034899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   68.0507181400000007 Zn S  22  22Direct   0.6666666700000000  0.3333333300000000  0.4090867900000000   0.0000000000000000  0.0000000000000000  0.6818352200000000   0.3333333300000000  0.6666666700000000  0.8636288800000000   0.0000000000000000  0.0000000000000000  0.3181614400000000   0.0000000000000000  0.0000000000000000  0.9545003500000000   0.0000000000000000  0.0000000000000000  0.0455174800000000   0.3333333300000000  0.6666666700000000  0.2726708600000000   0.3333333300000000  0.6666666700000000  0.1363753400000000   0.6666666700000000  0.3333333300000000  0.9090663000000000   0.0000000000000000  0.0000000000000000  0.1818082600000000   0.6666666700000000  0.3333333300000000  0.0909399200000000   0.6666666700000000  0.3333333300000000  0.7727628400000000   0.0000000000000000  0.0000000000000000  0.4545099100000000   0.6666666700000000  0.3333333300000000  0.5909149200000000   0.3333333300000000  0.6666666700000000  0.0000002700000000   0.6666666700000000  0.3333333300000000  0.2272421900000000   0.0000000000000000  0.0000000000000000  0.5455005900000001   0.3333333300000000  0.6666666700000000  0.6363429300000000   0.0000000000000000  0.0000000000000000  0.8181946000000000   0.3333333300000000  0.6666666700000000  0.4999964000000000   0.3333333300000000  0.6666666700000000  0.7273458100000000   0.3333333300000000  0.6666666700000000  0.3636700800000000   0.3333333300000000  0.6666666700000000  0.7614031200000000   0.3333333300000000  0.6666666700000000  0.5341272800000000   0.3333333300000000  0.6666666700000000  0.3067377500000000   0.0000000000000000  0.0000000000000000  0.0795771100000000   0.0000000000000000  0.0000000000000000  0.3522944600000000   0.0000000000000000  0.0000000000000000  0.4885752800000000   0.6666666700000000  0.3333333300000000  0.9431401300000000   0.3333333300000000  0.6666666700000000  0.6704106800000000   0.0000000000000000  0.0000000000000000  0.8522676000000000   0.3333333300000000  0.6666666700000000  0.8977030100000000   0.0000000000000000  0.0000000000000000  0.7159686800000000   0.0000000000000000  0.0000000000000000  0.5795568200000000   0.6666666700000000  0.3333333300000000  0.2613138300000000   0.6666666700000000  0.3333333300000000  0.6249858400000000   0.3333333300000000  0.6666666700000000  0.1704478600000000   0.6666666700000000  0.3333333300000000  0.4431563100000000   0.0000000000000000  0.0000000000000000  0.2158812900000000   0.0000000000000000  0.0000000000000000  0.9885706800000000   0.3333333300000000  0.6666666700000000  0.3977273600000000   0.6666666700000000  0.3333333300000000  0.1250126700000000   0.3333333300000000  0.6666666700000000  0.0341363500000000   0.6666666700000000  0.3333333300000000  0.8068344800000000vasp-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