# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a13b2b86-3afb-4066-b2e9-97cb2deac418/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 553916](https://mdr.nims.go.jp/datasets/20d5e977-166c-492d-a4bb-99474c2af68d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  24</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     3.7859132700000000    0.0000000000000000    0.0000000000000000    -1.8929566400000000    3.2786970700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   74.2278824499999956 Zn S  24  24Direct   0.0000000000000000  0.0000000000000000  0.3333874200000000   0.0000000000000000  0.0000000000000000  0.0000011800000000   0.6666666700000000  0.3333333300000000  0.2916686500000000   0.3333333300000000  0.6666666700000000  0.0833592400000000   0.6666666700000000  0.3333333300000000  0.8333451100000000   0.0000000000000000  0.0000000000000000  0.6666298100000000   0.3333333300000000  0.6666666700000000  0.5000015200000000   0.3333333300000000  0.6666666700000000  0.9166476000000000   0.3333333300000000  0.6666666700000000  0.2083143900000000   0.3333333300000000  0.6666666700000000  0.6249905000000000   0.0000000000000000  0.0000000000000000  0.5417204400000000   0.6666666700000000  0.3333333300000000  0.0417223600000000   0.0000000000000000  0.0000000000000000  0.1250118400000000   0.6666666700000000  0.3333333300000000  0.1666620300000000   0.6666666700000000  0.3333333300000000  0.4166581900000000   0.6666666700000000  0.3333333300000000  0.7083342400000000   0.6666666700000000  0.3333333300000000  0.9582948300000000   0.0000000000000000  0.0000000000000000  0.4582971100000000   0.6666666700000000  0.3333333300000000  0.5833485700000001   0.0000000000000000  0.0000000000000000  0.8749950200000001   0.3333333300000000  0.6666666700000000  0.7916927800000000   0.3333333300000000  0.6666666700000000  0.3750160400000000   0.0000000000000000  0.0000000000000000  0.7500554699999999   0.0000000000000000  0.0000000000000000  0.2499621600000000   0.3333333300000000  0.6666666700000000  0.9478823400000000   0.0000000000000000  0.0000000000000000  0.5729392400000000   0.6666666700000000  0.3333333300000000  0.1978972600000000   0.6666666700000000  0.3333333300000000  0.9895256200000000   0.0000000000000000  0.0000000000000000  0.3646064400000000   0.0000000000000000  0.0000000000000000  0.4895268400000000   0.3333333300000000  0.6666666700000000  0.5312913100000001   0.0000000000000000  0.0000000000000000  0.7812774300000001   0.3333333300000000  0.6666666700000000  0.8229280900000000   0.6666666700000000  0.3333333300000000  0.4478890800000000   0.3333333300000000  0.6666666700000000  0.2395492200000000   0.3333333300000000  0.6666666700000000  0.1145945900000000   0.0000000000000000  0.0000000000000000  0.0312917300000000   0.6666666700000000  0.3333333300000000  0.7396246100000000   0.0000000000000000  0.0000000000000000  0.1562463200000000   0.6666666700000000  0.3333333300000000  0.8645794300000000   0.3333333300000000  0.6666666700000000  0.6562215100000000   0.6666666700000000  0.3333333300000000  0.6145795800000000   0.0000000000000000  0.0000000000000000  0.2811931200000000   0.6666666700000000  0.3333333300000000  0.0729442200000000   0.0000000000000000  0.0000000000000000  0.6978595200000000   0.3333333300000000  0.6666666700000000  0.4062471900000000   0.6666666700000000  0.3333333300000000  0.3229585400000000   0.0000000000000000  0.0000000000000000  0.9062302799999999vasp-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