# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9595c5a6-b739-41ed-9ef2-3a5390b44873/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 680085](https://mdr.nims.go.jp/datasets/c6d0643f-e3a0-4d02-b065-74e9b5c3a43b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  44</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  44</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     3.7868743899999999    0.0000000000000000    0.0000000000000000    -1.8934371800000001    3.2795294099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000  136.0305791199999987 Zn S  44  44Direct   0.0000000000000000  0.0000000000000000  0.5227277000000000   0.3333333300000000  0.6666666700000000  0.2954587100000000   0.6666666700000000  0.3333333300000000  0.6136366300000000   0.6666666700000000  0.3333333300000000  0.2045657700000000   0.0000000000000000  0.0000000000000000  0.1818463600000000   0.3333333300000000  0.6666666700000000  0.8409072300000000   0.6666666700000000  0.3333333300000000  0.7500003000000000   0.0000000000000000  0.0000000000000000  0.1363342700000000   0.3333333300000000  0.6666666700000000  0.3636366000000000   0.3333333300000000  0.6666666700000000  0.7727266900000000   0.0000000000000000  0.0000000000000000  0.7272729600000001   0.6666666700000000  0.3333333300000000  0.8863564600000000 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0.0000000000000000  0.1192988700000000   0.6666666700000000  0.3333333300000000  0.5965915500000001   0.0000000000000000  0.0000000000000000  0.7784085700000000   0.0000000000000000  0.0000000000000000  0.3011396100000000   0.3333333300000000  0.6666666700000000  0.0738632300000000   0.6666666700000000  0.3333333300000000  0.0284259700000000   0.6666666700000000  0.3333333300000000  0.8693121300000000   0.0000000000000000  0.0000000000000000  0.9147594800000000   0.3333333300000000  0.6666666700000000  0.7556816700000000   0.0000000000000000  0.0000000000000000  0.1648053200000000   0.3333333300000000  0.6666666700000000  0.2784143800000000vasp-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