# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bbaaa3f2-310a-41b9-98e5-b1c0b33d06f4/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 543011](https://mdr.nims.go.jp/datasets/9a998368-976c-467b-ae10-852f787386c9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  21</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  21</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     3.7838779699999998    0.0000000000000000    0.0000000000000000    -1.8919389900000001    3.2769344500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   65.0536677099999991 Zn S  21  21Direct   0.6666666700000000  0.3333333300000000  0.3333847000000000   0.3333333300000000  0.6666666700000000  0.3809079700000000   0.0000000000000000  0.0000000000000000  0.4285142000000000   0.3333333300000000  0.6666666700000000  0.4762076800000000   0.0000000000000000  0.0000000000000000  0.5238873399999999   0.3333333300000000  0.6666666700000000  0.5714964300000001   0.6666666700000000  0.3333333300000000  0.6190905099999999   0.3333333300000000  0.6666666700000000  0.6667180300000000   0.0000000000000000  0.0000000000000000  0.7142413000000001   0.6666666700000000  0.3333333300000000  0.7618475300000001   0.0000000000000000  0.0000000000000000  0.8095410199999999   0.6666666700000000  0.3333333300000000  0.8572206700000000   0.0000000000000000  0.0000000000000000  0.9048297600000000   0.3333333300000000  0.6666666700000000  0.9524238400000000   0.0000000000000000  0.0000000000000000  0.0000513600000000   0.6666666700000000  0.3333333300000000  0.0475746300000000   0.3333333300000000  0.6666666700000000  0.0951808700000000   0.6666666700000000  0.3333333300000000  0.1428743500000000   0.3333333300000000  0.6666666700000000  0.1905540100000000   0.6666666700000000  0.3333333300000000  0.2381630900000000   0.0000000000000000  0.0000000000000000  0.2857571700000000   0.6666666700000000  0.3333333300000000  0.3690119200000000   0.3333333300000000  0.6666666700000000  0.4165476000000000   0.0000000000000000  0.0000000000000000  0.4642193900000000   0.3333333300000000  0.6666666700000000  0.5118970900000002   0.0000000000000000  0.0000000000000000  0.5595816300000001   0.3333333300000000  0.6666666700000000  0.6071217500000000   0.6666666700000000  0.3333333300000000  0.6547991399999999   0.3333333300000000  0.6666666700000000  0.7023452500000000   0.0000000000000000  0.0000000000000000  0.7498809300000000   0.6666666700000000  0.3333333300000000  0.7975527300000000   0.0000000000000000  0.0000000000000000  0.8452304300000000   0.6666666700000000  0.3333333300000000  0.8929149600000000   0.0000000000000000  0.0000000000000000  0.9404550900000000   0.3333333300000000  0.6666666700000000  0.9881324700000000   0.0000000000000000  0.0000000000000000  0.0356785900000000   0.6666666700000000  0.3333333300000000  0.0832142700000000   0.3333333300000000  0.6666666700000000  0.1308860600000000   0.6666666700000000  0.3333333300000000  0.1785637600000000   0.3333333300000000  0.6666666700000000  0.2262482900000000   0.6666666700000000  0.3333333300000000  0.2737884200000000   0.0000000000000000  0.0000000000000000  0.3214658000000000vasp-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