# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/69fa8c99-03d7-4fc6-b274-f63f35773160/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 556363](https://mdr.nims.go.jp/datasets/5cb86a4c-3573-405f-8cea-56ec9968fa47)

## 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     3.7858996600000001    0.0000000000000000    0.0000000000000000    -1.8929498300000001    3.2786852799999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   55.6860058999999978 Zn S  18  18Direct   0.0000000000000000  0.0000000000000000  0.8333723600000000   0.0000000000000000  0.0000000000000000  0.5555998900000000   0.6666666700000000  0.3333333300000000  0.6666498900000000   0.0000000000000000  0.0000000000000000  0.4443791100000000   0.0000000000000000  0.0000000000000000  0.2777713600000000   0.3333333300000000  0.6666666700000000  0.9444201900000000   0.3333333300000000  0.6666666700000000  0.3888780200000000   0.6666666700000000  0.3333333300000000  0.8888930400000000   0.0000000000000000  0.0000000000000000  0.9999288000000000   0.3333333300000000  0.6666666700000000  0.7777722900000000   0.0000000000000000  0.0000000000000000  0.7221538000000001   0.6666666700000000  0.3333333300000000  0.2221608400000000   0.6666666700000000  0.3333333300000000  0.0555516700000000   0.3333333300000000  0.6666666700000000  0.6111232099999999   0.3333333300000000  0.6666666700000000  0.1666649700000000   0.6666666700000000  0.3333333300000000  0.3333638100000000   0.6666666700000000  0.3333333300000000  0.4999970100000000   0.0000000000000000  0.0000000000000000  0.1111500600000000   0.0000000000000000  0.0000000000000000  0.0695175500000000   0.0000000000000000  0.0000000000000000  0.9583061800000000   0.6666666700000000  0.3333333300000000  0.2917338600000000   0.0000000000000000  0.0000000000000000  0.4027595800000000   0.3333333300000000  0.6666666700000000  0.5694839700000001   0.0000000000000000  0.0000000000000000  0.6805331200000000   0.6666666700000000  0.3333333300000000  0.8472551000000000   0.6666666700000000  0.3333333300000000  0.6250105200000000   0.3333333300000000  0.6666666700000000  0.9027806600000000   0.6666666700000000  0.3333333300000000  0.0138369400000000   0.6666666700000000  0.3333333300000000  0.1805432200000000   0.0000000000000000  0.0000000000000000  0.2360612500000000   0.3333333300000000  0.6666666700000000  0.3472422500000000   0.0000000000000000  0.0000000000000000  0.5139650200000000   0.6666666700000000  0.3333333300000000  0.4582836800000000   0.3333333300000000  0.6666666700000000  0.7360593000000000   0.0000000000000000  0.0000000000000000  0.7917389500000001   0.3333333300000000  0.6666666700000000  0.1250285200000000vasp-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