# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/47d29608-c7e7-4a1d-9c4f-a8187cdb5f99/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 556784](https://mdr.nims.go.jp/datasets/fb4eb012-e636-426e-80c0-e35b0c4ccaab)

## 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     3.7866693100000002    0.0000000000000000    0.0000000000000000    -1.8933346499999999    3.2793518200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   68.0285808000000003 Zn S  22  22Direct   0.6666666700000000  0.3333333300000000  0.6363623800000000   0.6666666700000000  0.3333333300000000  0.3636802100000000   0.0000000000000000  0.0000000000000000  0.1363547700000000   0.3333333300000000  0.6666666700000000  0.6818128299999999   0.3333333300000000  0.6666666700000000  0.0454800100000000   0.3333333300000000  0.6666666700000000  0.9544632900000000   0.0000000000000000  0.0000000000000000  0.4545677900000000   0.0000000000000000  0.0000000000000000  0.7272608600000000   0.0000000000000000  0.0000000000000000  0.8635983100000000   0.6666666700000000  0.3333333300000000  0.0909140900000000   0.3333333300000000  0.6666666700000000  0.2728001200000000   0.3333333300000000  0.6666666700000000  0.4091218000000000   0.3333333300000000  0.6666666700000000  0.8181579300000000   0.0000000000000000  0.0000000000000000  0.3182401200000000   0.6666666700000000  0.3333333300000000  0.9090380100000000   0.0000000000000000  0.0000000000000000  0.5909099799999999   0.6666666700000000  0.3333333300000000  0.2272963000000000   0.3333333300000000  0.6666666700000000  0.5454617899999998   0.0000000000000000  0.0000000000000000  0.9999815100000000   0.6666666700000000  0.3333333300000000  0.7727102900000000   0.3333333300000000  0.6666666700000000  0.1817781200000000   0.6666666700000000  0.3333333300000000  0.5000146900000000   0.3333333300000000  0.6666666700000000  0.2387220000000000   0.0000000000000000  0.0000000000000000  0.1022724300000000   0.0000000000000000  0.0000000000000000  0.6931762500000000   0.3333333300000000  0.6666666700000000  0.9203961600000000   0.6666666700000000  0.3333333300000000  0.4659306800000000   0.3333333300000000  0.6666666700000000  0.1477122000000000   0.3333333300000000  0.6666666700000000  0.5113770700000000   0.6666666700000000  0.3333333300000000  0.0568341800000000   0.6666666700000000  0.3333333300000000  0.7386255900000001   0.6666666700000000  0.3333333300000000  0.8749567800000000   0.0000000000000000  0.0000000000000000  0.8295168800000000   0.6666666700000000  0.3333333300000000  0.3295984500000000   0.6666666700000000  0.3333333300000000  0.6022763300000000   0.3333333300000000  0.6666666700000000  0.6477267300000000   0.0000000000000000  0.0000000000000000  0.4204828400000000   0.3333333300000000  0.6666666700000000  0.7840732699999999   0.3333333300000000  0.6666666700000000  0.0114039200000000   0.0000000000000000  0.0000000000000000  0.5568252200000000   0.0000000000000000  0.0000000000000000  0.2841568700000000   0.0000000000000000  0.0000000000000000  0.9658387300000000   0.6666666700000000  0.3333333300000000  0.1931523200000000   0.3333333300000000  0.6666666700000000  0.3750398600000000vasp-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