# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6c8185e3-ecd2-4103-b240-d4ecb3d2e6a8/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 / R3m (160) / materials id 581258](https://mdr.nims.go.jp/datasets/594eb730-12f5-454d-a583-8b4427586847)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  36</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     3.7851889700000001    0.0000000000000000    0.0000000000000000    -1.8925944900000000    3.2780698099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000  111.4171693600000026 Zn S  36  36Direct   0.6666666700000000  0.3333333300000000  0.2500125400000000   0.3333333300000000  0.6666666700000000  0.0555138300000000   0.3333333300000000  0.6666666700000000  0.1666711600000000   0.6666666700000000  0.3333333300000000  0.1388881400000000   0.0000000000000000  0.0000000000000000  0.0833114100000000   0.3333333300000000  0.6666666700000000  0.3055086600000000   0.6666666700000000  0.3333333300000000  0.3333121400000000   0.0000000000000000  0.0000000000000000  0.1944723800000000   0.0000000000000000  0.0000000000000000  0.2777639800000000   0.3333333300000000  0.6666666700000000  0.1110904400000000   0.6666666700000000  0.3333333300000000  0.0277717100000000   0.3333333300000000  0.6666666700000000  0.2222627200000000   0.3333333300000000  0.6666666700000000  0.5833458800000000   0.0000000000000000  0.0000000000000000  0.3888471700000000   0.0000000000000000  0.0000000000000000  0.5000044900000000   0.3333333300000000  0.6666666700000000  0.4722214700000000   0.6666666700000000  0.3333333300000000  0.4166447500000000   0.0000000000000000  0.0000000000000000  0.6388420000000000   0.3333333300000000  0.6666666700000000  0.6666454700000000   0.6666666700000000  0.3333333300000000  0.5278057100000000   0.6666666700000000  0.3333333300000000  0.6110973200000001   0.0000000000000000  0.0000000000000000  0.4444237700000000   0.3333333300000000  0.6666666700000000  0.3611050400000000   0.0000000000000000  0.0000000000000000  0.5555960500000000   0.0000000000000000  0.0000000000000000  0.9166792100000000   0.6666666700000000  0.3333333300000000  0.7221805000000000   0.6666666700000000  0.3333333300000000  0.8333378200000000   0.0000000000000000  0.0000000000000000  0.8055548100000001   0.3333333300000000  0.6666666700000000  0.7499780800000000   0.6666666700000000  0.3333333300000000  0.9721753300000000   0.0000000000000000  0.0000000000000000  0.9999788100000000   0.3333333300000000  0.6666666700000000  0.8611390400000000   0.3333333300000000  0.6666666700000000  0.9444306500000000   0.6666666700000000  0.3333333300000000  0.7777571100000000   0.0000000000000000  0.0000000000000000  0.6944383700000001   0.6666666700000000  0.3333333300000000  0.8889293900000000   0.0000000000000000  0.0000000000000000  0.0624653200000000   0.6666666700000000  0.3333333300000000  0.2292030200000000   0.3333333300000000  0.6666666700000000  0.1458713000000000   0.3333333300000000  0.6666666700000000  0.2847066500000000   0.6666666700000000  0.3333333300000000  0.1180409400000000   0.3333333300000000  0.6666666700000000  0.2014550600000000   0.0000000000000000  0.0000000000000000  0.2569543800000000   0.6666666700000000  0.3333333300000000  0.3124635600000000   0.0000000000000000  0.0000000000000000  0.1736241100000000   0.3333333300000000  0.6666666700000000  0.0902922200000000   0.3333333300000000  0.6666666700000000  0.0347126200000000   0.6666666700000000  0.3333333300000000  0.0069630500000000   0.6666666700000000  0.3333333300000000  0.3957986600000000   0.3333333300000000  0.6666666700000000  0.5625363500000000   0.0000000000000000  0.0000000000000000  0.4792046300000000   0.0000000000000000  0.0000000000000000  0.6180399800000000   0.3333333300000000  0.6666666700000000  0.4513742800000000   0.0000000000000000  0.0000000000000000  0.5347883900000000   0.6666666700000000  0.3333333300000000  0.5902877200000001   0.3333333300000000  0.6666666700000000  0.6457968900000000   0.6666666700000000  0.3333333300000000  0.5069574400000000   0.0000000000000000  0.0000000000000000  0.4236255500000000   0.0000000000000000  0.0000000000000000  0.3680459500000000   0.3333333300000000  0.6666666700000000  0.3402963800000000   0.3333333300000000  0.6666666700000000  0.7291319900000000   0.0000000000000000  0.0000000000000000  0.8958696800000000   0.6666666700000000  0.3333333300000000  0.8125379600000000   0.6666666700000000  0.3333333300000000  0.9513733100000000   0.0000000000000000  0.0000000000000000  0.7847076100000000   0.6666666700000000  0.3333333300000000  0.8681217300000000   0.3333333300000000  0.6666666700000000  0.9236210499999999   0.0000000000000000  0.0000000000000000  0.9791302200000001   0.3333333300000000  0.6666666700000000  0.8402907700000000   0.6666666700000000  0.3333333300000000  0.7569588899999999   0.6666666700000000  0.3333333300000000  0.7013792800000000   0.0000000000000000  0.0000000000000000  0.6736297099999999vasp-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