# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0e2a5ddf-ece8-41e1-b4a2-d9c95d01120d/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 555779](https://mdr.nims.go.jp/datasets/28457998-411f-42d6-9b23-bb0f064b5808)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  64</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     3.7864699700000002    0.0000000000000000    0.0000000000000000    -1.8932349799999999    3.2791791899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   49.4816162300000002 Zn S  16  16Direct   0.0000000000000000  0.0000000000000000  0.3750565400000000   0.3333333300000000  0.6666666700000000  0.8749023400000000   0.6666666700000000  0.3333333300000000  0.6249827000000000   0.0000000000000000  0.0000000000000000  0.9373578500000000   0.3333333300000000  0.6666666700000000  0.5000206000000000   0.0000000000000000  0.0000000000000000  0.7499447299999999   0.3333333300000000  0.6666666700000000  0.6874625700000000   0.6666666700000000  0.3333333300000000  0.2500962400000000   0.3333333300000000  0.6666666700000000  0.3125753700000000   0.6666666700000000  0.3333333300000000  0.8124230299999999   0.0000000000000000  0.0000000000000000  0.5625012899999999   0.0000000000000000  0.0000000000000000  0.0624822400000000   0.6666666700000000  0.3333333300000000  0.4375393300000000   0.3333333300000000  0.6666666700000000  0.1250602300000000   0.0000000000000000  0.0000000000000000  0.1876230600000000   0.6666666700000000  0.3333333300000000  0.9999433200000000   0.6666666700000000  0.3333333300000000  0.7655637600000000   0.0000000000000000  0.0000000000000000  0.7030849800000001   0.3333333300000000  0.6666666700000000  0.6406030899999999   0.3333333300000000  0.6666666700000000  0.4531607600000000   0.0000000000000000  0.0000000000000000  0.8905190300000000   0.3333333300000000  0.6666666700000000  0.2657163100000000   0.0000000000000000  0.0000000000000000  0.0156490900000000   0.3333333300000000  0.6666666700000000  0.0781186500000000   0.6666666700000000  0.3333333300000000  0.2032380900000000   0.0000000000000000  0.0000000000000000  0.3281964800000000   0.6666666700000000  0.3333333300000000  0.5781227099999999   0.0000000000000000  0.0000000000000000  0.1407697200000000   0.6666666700000000  0.3333333300000000  0.3906792200000000   0.6666666700000000  0.3333333300000000  0.9530013800000000   0.3333333300000000  0.6666666700000000  0.8280441100000000   0.0000000000000000  0.0000000000000000  0.5156411900000000vasp-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