# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9c994051-e72d-4b13-9ae3-b1054f289123/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 556543](https://mdr.nims.go.jp/datasets/1e6e495d-e1f1-4b10-b9c3-d75224d3f243)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  22</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  22</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     3.7866905800000001    0.0000000000000000    0.0000000000000000    -1.8933452799999999    3.2793702300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   68.0290322000000032 Zn S  22  22Direct   0.6666666700000000  0.3333333300000000  0.6363604500000000   0.6666666700000000  0.3333333300000000  0.3636531700000000   0.0000000000000000  0.0000000000000000  0.1818861600000000   0.3333333300000000  0.6666666700000000  0.6818100300000001   0.3333333300000000  0.6666666700000000  0.0454431400000000   0.3333333300000000  0.6666666700000000  0.9544459900000000   0.0000000000000000  0.0000000000000000  0.4545558400000000   0.0000000000000000  0.0000000000000000  0.7272569200000000   0.0000000000000000  0.0000000000000000  0.8635842100000000   0.6666666700000000  0.3333333300000000  0.0909524500000000   0.3333333300000000  0.6666666700000000  0.2727660200000000   0.3333333300000000  0.6666666700000000  0.4091028300000000   0.3333333300000000  0.6666666700000000  0.8181457100000000   0.0000000000000000  0.0000000000000000  0.3182097900000000   0.6666666700000000  0.3333333300000000  0.9090223200000001   0.0000000000000000  0.0000000000000000  0.5909072799999999   0.6666666700000000  0.3333333300000000  0.2273246700000000   0.3333333300000000  0.6666666700000000  0.5454561200000000   0.0000000000000000  0.0000000000000000  0.9999619199999999   0.6666666700000000  0.3333333300000000  0.7727018300000000   0.3333333300000000  0.6666666700000000  0.1364537700000000   0.6666666700000000  0.3333333300000000  0.5000068600000001   0.3333333300000000  0.6666666700000000  0.2386837100000000   0.3333333300000000  0.6666666700000000  0.9203788200000000   0.6666666700000000  0.3333333300000000  0.4659205600000000   0.0000000000000000  0.0000000000000000  0.6931727400000001   0.3333333300000000  0.6666666700000000  0.0113818500000000   0.3333333300000000  0.6666666700000000  0.5113706600000000   0.6666666700000000  0.3333333300000000  0.0568114800000000   0.6666666700000000  0.3333333300000000  0.7386185900000000   0.6666666700000000  0.3333333300000000  0.8749419300000000   0.0000000000000000  0.0000000000000000  0.8295027400000000   0.6666666700000000  0.3333333300000000  0.3295697300000000   0.6666666700000000  0.3333333300000000  0.6022737899999999   0.3333333300000000  0.6666666700000000  0.1023760900000000   0.3333333300000000  0.6666666700000000  0.6477240700000000   0.0000000000000000  0.0000000000000000  0.4204691300000000   0.3333333300000000  0.6666666700000000  0.7840624600000000   0.0000000000000000  0.0000000000000000  0.5568210400000000   0.0000000000000000  0.0000000000000000  0.2841262900000000   0.0000000000000000  0.0000000000000000  0.1478060300000000   0.0000000000000000  0.0000000000000000  0.9658200900000000   0.6666666700000000  0.3333333300000000  0.1932435000000000   0.3333333300000000  0.6666666700000000  0.3750172500000000vasp-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