# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7a6830f7-7b17-4038-9384-6e177bc34301/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 554681](https://mdr.nims.go.jp/datasets/71b5aaab-cf8a-47f2-8268-d9404d9d18e6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  28</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     3.7863360099999999    0.0000000000000000    0.0000000000000000    -1.8931680000000000    3.2790631700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   86.5956550300000032 Zn S  28  28Direct   0.6666666700000000  0.3333333300000000  0.9284868700000000   0.0000000000000000  0.0000000000000000  0.6785608100000000   0.0000000000000000  0.0000000000000000  0.7856871200000000   0.3333333300000000  0.6666666700000000  0.8570920399999999   0.3333333300000000  0.6666666700000000  0.6428511500000000   0.6666666700000000  0.3333333300000000  0.6071451700000000   0.3333333300000000  0.6666666700000000  0.5357247000000001   0.0000000000000000  0.0000000000000000  0.3571984800000000   0.6666666700000000  0.3333333300000000  0.2143071500000000   0.3333333300000000  0.6666666700000000  0.4286021600000000   0.0000000000000000  0.0000000000000000  0.4643075800000000   0.3333333300000000  0.6666666700000000  0.1071356500000000   0.3333333300000000  0.6666666700000000  0.1786289800000000   0.3333333300000000  0.6666666700000000  0.0356571400000000   0.6666666700000000  0.3333333300000000  0.7142699000000000   0.6666666700000000  0.3333333300000000  0.3928985600000000   0.3333333300000000  0.6666666700000000  0.3214979400000000   0.6666666700000000  0.3333333300000000  0.2858071600000000   0.0000000000000000  0.0000000000000000  0.8927880300000000   0.6666666700000000  0.3333333300000000  0.0714056200000000   0.3333333300000000  0.6666666700000000  0.9641696199999999   0.6666666700000000  0.3333333300000000  0.8213898500000000   0.0000000000000000  0.0000000000000000  0.9999263700000000   0.6666666700000000  0.3333333300000000  0.5000142200000000   0.0000000000000000  0.0000000000000000  0.1428853200000000   0.0000000000000000  0.0000000000000000  0.5714332400000000   0.3333333300000000  0.6666666700000000  0.7499786800000000   0.0000000000000000  0.0000000000000000  0.2500612700000000   0.6666666700000000  0.3333333300000000  0.7946146400000000   0.3333333300000000  0.6666666700000000  0.1518600300000000   0.0000000000000000  0.0000000000000000  0.2232417300000000   0.3333333300000000  0.6666666700000000  0.0088991100000000   0.3333333300000000  0.6666666700000000  0.2947261000000000   0.0000000000000000  0.0000000000000000  0.5446554900000000   0.6666666700000000  0.3333333300000000  0.3661245200000000   0.0000000000000000  0.0000000000000000  0.9731061800000000   0.0000000000000000  0.0000000000000000  0.6517829399999999   0.0000000000000000  0.0000000000000000  0.1160662700000000   0.6666666700000000  0.3333333300000000  0.5803662000000001   0.6666666700000000  0.3333333300000000  0.9017131200000000   0.0000000000000000  0.0000000000000000  0.8660150799999999   0.6666666700000000  0.3333333300000000  0.6874922700000000   0.6666666700000000  0.3333333300000000  0.4732375200000000   0.3333333300000000  0.6666666700000000  0.8303168599999999   0.0000000000000000  0.0000000000000000  0.3304238500000000   0.3333333300000000  0.6666666700000000  0.4018267600000000   0.0000000000000000  0.0000000000000000  0.7589096200000001   0.6666666700000000  0.3333333300000000  0.2590368800000000   0.6666666700000000  0.3333333300000000  0.1875472600000000   0.3333333300000000  0.6666666700000000  0.0803778200000000   0.6666666700000000  0.3333333300000000  0.0445871500000000   0.3333333300000000  0.6666666700000000  0.6160745500000000   0.3333333300000000  0.6666666700000000  0.7232014300000000   0.3333333300000000  0.6666666700000000  0.9374085500000000   0.3333333300000000  0.6666666700000000  0.5089460500000000   0.0000000000000000  0.0000000000000000  0.4375312500000000vasp-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