# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5bfdb582-209f-4982-be8c-d57f3ea97fe0/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 554503](https://mdr.nims.go.jp/datasets/77bb2192-13f1-4885-8525-4f3ab093fe0f)

## 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     3.7863795400000000    0.0000000000000000    0.0000000000000000    -1.8931897799999999    3.2791008800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   86.5958508700000067 Zn S  28  28Direct   0.3333333300000000  0.6666666700000000  0.0714772800000000   0.0000000000000000  0.0000000000000000  0.9286000500000000   0.0000000000000000  0.0000000000000000  0.3214284500000000   0.0000000000000000  0.0000000000000000  0.6785472000000000   0.6666666700000000  0.3333333300000000  0.1428816300000000   0.6666666700000000  0.3333333300000000  0.3571377700000000   0.3333333300000000  0.6666666700000000  0.3928438400000000   0.6666666700000000  0.3333333300000000  0.4642546200000000   0.6666666700000000  0.3333333300000000  0.5713615599999999   0.0000000000000000  0.0000000000000000  0.2142958900000000   0.3333333300000000  0.6666666700000000  0.9643320000000000   0.6666666700000000  0.3333333300000000  0.6428665099999999   0.6666666700000000  0.3333333300000000  0.7857287600000000   0.3333333300000000  0.6666666700000000  0.2857185000000000   0.3333333300000000  0.6666666700000000  0.6071104199999999   0.0000000000000000  0.0000000000000000  0.5356632800000001   0.3333333300000000  0.6666666700000000  0.7142897800000000   0.3333333300000000  0.6666666700000000  0.8214197599999999   0.0000000000000000  0.0000000000000000  0.1071807200000000   0.6666666700000000  0.3333333300000000  0.0357781300000000   0.6666666700000000  0.3333333300000000  0.8928472300000000   0.3333333300000000  0.6666666700000000  0.1785890700000000   0.0000000000000000  0.0000000000000000  0.7500482200000000   0.3333333300000000  0.6666666700000000  0.4999609200000000   0.0000000000000000  0.0000000000000000  0.8571086500000000   0.0000000000000000  0.0000000000000000  0.4285520400000000   0.6666666700000000  0.3333333300000000  0.2500075300000000   0.0000000000000000  0.0000000000000000  0.0000918000000000   0.3333333300000000  0.6666666700000000  0.2053658000000000   0.0000000000000000  0.0000000000000000  0.3482060900000000   0.6666666700000000  0.3333333300000000  0.8124990400000001   0.0000000000000000  0.0000000000000000  0.7768082900000000   0.0000000000000000  0.0000000000000000  0.4553273100000000   0.0000000000000000  0.0000000000000000  0.0268539500000000   0.3333333300000000  0.6666666700000000  0.6339308800000000   0.3333333300000000  0.6666666700000000  0.8481898800000001   0.3333333300000000  0.6666666700000000  0.4196213300000000   0.3333333300000000  0.6666666700000000  0.5267360200000000   0.3333333300000000  0.6666666700000000  0.0982524700000000   0.0000000000000000  0.0000000000000000  0.1339551700000000   0.3333333300000000  0.6666666700000000  0.3124965500000000   0.6666666700000000  0.3333333300000000  0.1696585600000000   0.6666666700000000  0.3333333300000000  0.5981325800000000   0.0000000000000000  0.0000000000000000  0.8838755000000000   0.0000000000000000  0.0000000000000000  0.2410745700000000   0.0000000000000000  0.0000000000000000  0.7053158900000001   0.3333333300000000  0.6666666700000000  0.9911537400000000   0.6666666700000000  0.3333333300000000  0.9196670300000001   0.6666666700000000  0.3333333300000000  0.6696278000000000   0.3333333300000000  0.6666666700000000  0.7411109700000000   0.0000000000000000  0.0000000000000000  0.9553581300000000   0.6666666700000000  0.3333333300000000  0.2767858500000000   0.6666666700000000  0.3333333300000000  0.0625515500000000   0.6666666700000000  0.3333333300000000  0.3839143100000000   0.6666666700000000  0.3333333300000000  0.4910313000000000   0.0000000000000000  0.0000000000000000  0.5624378200000000vasp-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