# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4384f0db-1398-49c0-a204-ad113e650ef0/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 555628](https://mdr.nims.go.jp/datasets/1fba3cb0-df97-4991-8947-74ff69bb9751)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  24</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     3.7851883399999999    0.0000000000000000    0.0000000000000000    -1.8925941700000000    3.2780692600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   74.2790114400000050 Zn S  24  24Direct   0.3333333300000000  0.6666666700000000  0.7084152000000000   0.6666666700000000  0.3333333300000000  0.7916656600000000   0.3333333300000000  0.6666666700000000  0.3333621700000000   0.0000000000000000  0.0000000000000000  0.4166716700000000   0.3333333300000000  0.6666666700000000  0.0833154600000000   0.6666666700000000  0.3333333300000000  0.2083120500000000   0.3333333300000000  0.6666666700000000  0.8332963799999999   0.3333333300000000  0.6666666700000000  0.9166937500000000   0.0000000000000000  0.0000000000000000  0.1250016400000000   0.3333333300000000  0.6666666700000000  0.1667011300000000   0.0000000000000000  0.0000000000000000  0.5833423200000001   0.6666666700000000  0.3333333300000000  0.6667130999999999   0.6666666700000000  0.3333333300000000  0.0417041200000000   0.3333333300000000  0.6666666700000000  0.4582933500000000   0.0000000000000000  0.0000000000000000  0.7500334200000001   0.6666666700000000  0.3333333300000000  0.2916926500000000   0.6666666700000000  0.3333333300000000  0.3750606800000000   0.6666666700000000  0.3333333300000000  0.9583103300000000   0.0000000000000000  0.0000000000000000  0.8749871400000000   0.3333333300000000  0.6666666700000000  0.5416713200000001   0.3333333300000000  0.6666666700000000  0.6250394500000001   0.0000000000000000  0.0000000000000000  0.0000006500000000   0.6666666700000000  0.3333333300000000  0.4999763600000000   0.0000000000000000  0.0000000000000000  0.2499967500000000   0.6666666700000000  0.3333333300000000  0.5312464800000001   0.6666666700000000  0.3333333300000000  0.3228905500000000   0.3333333300000000  0.6666666700000000  0.8645105000000000   0.0000000000000000  0.0000000000000000  0.7812500800000000   0.3333333300000000  0.6666666700000000  0.9478977600000000   0.6666666700000000  0.3333333300000000  0.9895240400000000   0.3333333300000000  0.6666666700000000  0.1145273700000000   0.0000000000000000  0.0000000000000000  0.6146129900000000   0.0000000000000000  0.0000000000000000  0.0312732500000000   0.0000000000000000  0.0000000000000000  0.9062610100000000   0.3333333300000000  0.6666666700000000  0.4895042000000000   0.0000000000000000  0.0000000000000000  0.2812672100000000   0.3333333300000000  0.6666666700000000  0.3646322700000000   0.6666666700000000  0.3333333300000000  0.8228827599999999   0.3333333300000000  0.6666666700000000  0.6562387700000001   0.6666666700000000  0.3333333300000000  0.0729061300000000   0.3333333300000000  0.6666666700000000  0.7396185399999999   0.6666666700000000  0.3333333300000000  0.6979847100000001   0.0000000000000000  0.0000000000000000  0.1562725500000000   0.6666666700000000  0.3333333300000000  0.2395233200000000   0.3333333300000000  0.6666666700000000  0.5728695800000000   0.6666666700000000  0.3333333300000000  0.4062614400000000   0.0000000000000000  0.0000000000000000  0.4478849700000000   0.3333333300000000  0.6666666700000000  0.1979027400000000vasp-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