# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8a47c9c1-0566-4215-b71e-5f3c17287e29/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 554004](https://mdr.nims.go.jp/datasets/27a469ec-9d70-4971-aa47-aeaa539bd4b5)

## 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     3.7850899700000000    0.0000000000000000    0.0000000000000000    -1.8925449800000000    3.2779840700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   86.6669699499999950 Zn S  28  28Direct   0.6666666700000000  0.3333333300000000  0.9285655400000000   0.0000000000000000  0.0000000000000000  0.0713931300000000   0.0000000000000000  0.0000000000000000  0.3571051700000000   0.0000000000000000  0.0000000000000000  0.7856879100000000   0.6666666700000000  0.3333333300000000  0.6071428400000001   0.3333333300000000  0.6666666700000000  0.8928243200000000   0.3333333300000000  0.6666666700000000  0.5357317100000001   0.3333333300000000  0.6666666700000000  0.4642483900000000   0.0000000000000000  0.0000000000000000  0.1428412500000000   0.0000000000000000  0.0000000000000000  0.2142991200000000   0.6666666700000000  0.3333333300000000  0.0356843900000000   0.3333333300000000  0.6666666700000000  0.6785394400000000   0.0000000000000000  0.0000000000000000  0.8571616000000000   0.0000000000000000  0.0000000000000000  0.6428706200000001   0.0000000000000000  0.0000000000000000  0.9999487600000000   0.6666666700000000  0.3333333300000000  0.3928471200000000   0.3333333300000000  0.6666666700000000  0.3214332900000000   0.6666666700000000  0.3333333300000000  0.2857019900000000   0.6666666700000000  0.3333333300000000  0.1785766800000000   0.6666666700000000  0.3333333300000000  0.7142841400000000   0.3333333300000000  0.6666666700000000  0.9642910900000000   0.3333333300000000  0.6666666700000000  0.1071294500000000   0.3333333300000000  0.6666666700000000  0.7500170700000000   0.6666666700000000  0.3333333300000000  0.8214304299999999   0.6666666700000000  0.3333333300000000  0.4999956600000000   0.0000000000000000  0.0000000000000000  0.4285793200000000   0.0000000000000000  0.0000000000000000  0.5713984100000000   0.3333333300000000  0.6666666700000000  0.2499591700000000   0.6666666700000000  0.3333333300000000  0.7946285500000000   0.3333333300000000  0.6666666700000000  0.4375047400000000   0.3333333300000000  0.6666666700000000  0.2946816500000000   0.6666666700000000  0.3333333300000000  0.3660453400000000   0.0000000000000000  0.0000000000000000  0.9732101000000000   0.0000000000000000  0.0000000000000000  0.6161205599999999   0.6666666700000000  0.3333333300000000  0.0088851600000000   0.6666666700000000  0.3333333300000000  0.1517770700000000   0.6666666700000000  0.3333333300000000  0.5803401600000000   0.6666666700000000  0.3333333300000000  0.4731919600000000   0.3333333300000000  0.6666666700000000  0.9375424300000000   0.6666666700000000  0.3333333300000000  0.9017643100000000   0.0000000000000000  0.0000000000000000  0.5446558000000000   0.6666666700000000  0.3333333300000000  0.6874812500000000   0.0000000000000000  0.0000000000000000  0.1161035700000000   0.0000000000000000  0.0000000000000000  0.4018276700000000   0.0000000000000000  0.0000000000000000  0.3303603600000000   0.3333333300000000  0.6666666700000000  0.2232184300000000   0.0000000000000000  0.0000000000000000  0.0446564300000000   0.0000000000000000  0.0000000000000000  0.8304104400000000   0.0000000000000000  0.0000000000000000  0.7589436800000000   0.3333333300000000  0.6666666700000000  0.0803289400000000   0.6666666700000000  0.3333333300000000  0.2588992600000000   0.3333333300000000  0.6666666700000000  0.6517959300000000   0.3333333300000000  0.6666666700000000  0.7232652300000000   0.0000000000000000  0.0000000000000000  0.1875513300000000   0.3333333300000000  0.6666666700000000  0.8660832199999999   0.3333333300000000  0.6666666700000000  0.5089784300000000vasp-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