# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/54ec4fd4-7ab5-4c5c-ae5a-56af6f014ead/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 / R3m (160) / materials id 556576](https://mdr.nims.go.jp/datasets/28392e4c-4033-471b-a3da-e9be31a97683)

## 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     3.7829609799999999    0.0000000000000000    0.0000000000000000    -1.8914804900000000    3.2761403100000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   74.3967333199999956 Zn S  24  24Direct   0.0000000000000000  0.0000000000000000  0.5417092999999999   0.6666666700000000  0.3333333300000000  0.3334109800000000   0.0000000000000000  0.0000000000000000  0.4583163200000000   0.3333333300000000  0.6666666700000000  0.5000120200000000   0.0000000000000000  0.0000000000000000  0.6251053400000000   0.3333333300000000  0.6666666700000000  0.5834063800000000   0.3333333300000000  0.6666666700000000  0.4166083600000000   0.0000000000000000  0.0000000000000000  0.3749744800000000   0.6666666700000000  0.3333333300000000  0.8750426400000000   0.3333333300000000  0.6666666700000000  0.6667443100000000   0.6666666700000000  0.3333333300000000  0.7916496500000000   0.0000000000000000  0.0000000000000000  0.8333453500000000   0.6666666700000000  0.3333333300000000  0.9584386800000000   0.0000000000000000  0.0000000000000000  0.9167397100000000   0.0000000000000000  0.0000000000000000  0.7499416900000000   0.6666666700000000  0.3333333300000000  0.7083078199999999   0.3333333300000000  0.6666666700000000  0.2083759700000000   0.0000000000000000  0.0000000000000000  0.0000776500000000   0.3333333300000000  0.6666666700000000  0.1249829900000000   0.6666666700000000  0.3333333300000000  0.1666786900000000   0.3333333300000000  0.6666666700000000  0.2917720100000000   0.6666666700000000  0.3333333300000000  0.2500730400000000   0.6666666700000000  0.3333333300000000  0.0832750200000000   0.3333333300000000  0.6666666700000000  0.0416411500000000   0.0000000000000000  0.0000000000000000  0.6563165399999999   0.0000000000000000  0.0000000000000000  0.5729184300000000   0.0000000000000000  0.0000000000000000  0.4895242300000000   0.3333333300000000  0.6666666700000000  0.5312210500000000   0.3333333300000000  0.6666666700000000  0.4478289100000000   0.0000000000000000  0.0000000000000000  0.4061387200000000   0.6666666700000000  0.3333333300000000  0.3645663300000000   0.3333333300000000  0.6666666700000000  0.6146152899999999   0.6666666700000000  0.3333333300000000  0.9896498800000000   0.6666666700000000  0.3333333300000000  0.9062517700000000   0.6666666700000000  0.3333333300000000  0.8228575600000000   0.0000000000000000  0.0000000000000000  0.8645543800000000   0.0000000000000000  0.0000000000000000  0.7811622499999999   0.6666666700000000  0.3333333300000000  0.7394720500000000   0.3333333300000000  0.6666666700000000  0.6978996600000000   0.0000000000000000  0.0000000000000000  0.9479486300000000   0.3333333300000000  0.6666666700000000  0.3229832100000000   0.3333333300000000  0.6666666700000000  0.2395851000000000   0.3333333300000000  0.6666666700000000  0.1561909000000000   0.6666666700000000  0.3333333300000000  0.1978877200000000   0.6666666700000000  0.3333333300000000  0.1144955800000000   0.3333333300000000  0.6666666700000000  0.0728053900000000   0.0000000000000000  0.0000000000000000  0.0312329900000000   0.6666666700000000  0.3333333300000000  0.2812819600000000vasp-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