# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/62fba4ef-6f47-4ff5-ac04-44fba828bf89/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 556989](https://mdr.nims.go.jp/datasets/dd98411d-3b83-45be-9e5d-c197e7cd22d4)

## 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     3.7852266700000001    0.0000000000000000    0.0000000000000000    -1.8926133400000000    3.2781024599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   55.7098321100000007 Zn S  18  18Direct   0.0000000000000000  0.0000000000000000  0.8333171400000000   0.0000000000000000  0.0000000000000000  0.4444549100000000   0.6666666700000000  0.3333333300000000  0.7223064600000000   0.6666666700000000  0.3333333300000000  0.2777444200000000   0.0000000000000000  0.0000000000000000  0.2221570500000000   0.0000000000000000  0.0000000000000000  0.5556195900000001   0.0000000000000000  0.0000000000000000  0.3333004500000000   0.3333333300000000  0.6666666700000000  0.9443397800000000   0.3333333300000000  0.6666666700000000  0.3888929600000000   0.6666666700000000  0.3333333300000000  0.8888285300000001   0.3333333300000000  0.6666666700000000  0.7778106000000000   0.6666666700000000  0.3333333300000000  0.0554383800000000   0.3333333300000000  0.6666666700000000  0.6112207900000000   0.0000000000000000  0.0000000000000000  0.6668051300000000   0.3333333300000000  0.6666666700000000  0.1666004400000000   0.0000000000000000  0.0000000000000000  0.9998327100000000   0.6666666700000000  0.3333333300000000  0.5000529100000000   0.0000000000000000  0.0000000000000000  0.1110052800000000   0.3333333300000000  0.6666666700000000  0.5695243300000000   0.0000000000000000  0.0000000000000000  0.9582273500000000   0.0000000000000000  0.0000000000000000  0.4028567900000000   0.6666666700000000  0.3333333300000000  0.8472059199999999   0.6666666700000000  0.3333333300000000  0.2360537200000000   0.3333333300000000  0.6666666700000000  0.9027175600000000   0.6666666700000000  0.3333333300000000  0.0137417500000000   0.0000000000000000  0.0000000000000000  0.2917048700000000   0.0000000000000000  0.0000000000000000  0.1805607900000000   0.0000000000000000  0.0000000000000000  0.6251878000000000   0.6666666700000000  0.3333333300000000  0.6806859000000001   0.3333333300000000  0.6666666700000000  0.3472004400000000   0.0000000000000000  0.0000000000000000  0.0694048400000000   0.0000000000000000  0.0000000000000000  0.5140195500000000   0.3333333300000000  0.6666666700000000  0.7361902000000000   0.6666666700000000  0.3333333300000000  0.4583579500000000   0.0000000000000000  0.0000000000000000  0.7916964800000000   0.3333333300000000  0.6666666700000000  0.1249062200000000vasp-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