# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2be2bcc5-5a18-4043-b64f-a9ca1fa640b6/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 555079](https://mdr.nims.go.jp/datasets/07d0cab0-8235-445d-ba6e-352126354f86)

## 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     3.7866999300000002    0.0000000000000000    0.0000000000000000    -1.8933499600000001    3.2793783400000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   86.5757207700000038 Zn S  28  28Direct   0.6666666700000000  0.3333333300000000  0.9285198500000000   0.0000000000000000  0.0000000000000000  0.0714172000000000   0.0000000000000000  0.0000000000000000  0.6785645600000000   0.0000000000000000  0.0000000000000000  0.7856973200000000   0.3333333300000000  0.6666666700000000  0.8571158100000000   0.3333333300000000  0.6666666700000000  0.6428531000000000   0.6666666700000000  0.3333333300000000  0.6071429800000000   0.3333333300000000  0.6666666700000000  0.5357148700000001   0.0000000000000000  0.0000000000000000  0.3571605500000000   0.3333333300000000  0.6666666700000000  0.4285780500000000   0.3333333300000000  0.6666666700000000  0.2143330600000000   0.0000000000000000  0.0000000000000000  0.4642880500000000   0.6666666700000000  0.3333333300000000  0.0356766800000000   0.3333333300000000  0.6666666700000000  0.1071802800000000   0.6666666700000000  0.3333333300000000  0.7142741200000000   0.6666666700000000  0.3333333300000000  0.3928677100000000   0.3333333300000000  0.6666666700000000  0.3214499000000000   0.6666666700000000  0.3333333300000000  0.2857431400000000   0.6666666700000000  0.3333333300000000  0.1786281800000000   0.0000000000000000  0.0000000000000000  0.8928180700000000   0.3333333300000000  0.6666666700000000  0.9642195099999999   0.6666666700000000  0.3333333300000000  0.8214057000000000   0.0000000000000000  0.0000000000000000  0.9999112300000000   0.6666666700000000  0.3333333300000000  0.4999992500000000   0.0000000000000000  0.0000000000000000  0.1429294100000000   0.0000000000000000  0.0000000000000000  0.5714281400000000   0.3333333300000000  0.6666666700000000  0.7499850299999999   0.0000000000000000  0.0000000000000000  0.2500361000000000   0.6666666700000000  0.3333333300000000  0.7946242400000000   0.0000000000000000  0.0000000000000000  0.6517822500000000   0.3333333300000000  0.6666666700000000  0.1875536800000000   0.3333333300000000  0.6666666700000000  0.2946689000000000   0.0000000000000000  0.0000000000000000  0.5446448500000001   0.6666666700000000  0.3333333300000000  0.3660868100000000   0.0000000000000000  0.0000000000000000  0.9731428700000000   0.6666666700000000  0.3333333300000000  0.1518502700000000   0.6666666700000000  0.3333333300000000  0.5803590500000000   0.6666666700000000  0.3333333300000000  0.4732165900000000   0.6666666700000000  0.3333333300000000  0.9017412800000000   0.0000000000000000  0.0000000000000000  0.8660393000000000   0.6666666700000000  0.3333333300000000  0.6874922200000000   0.3333333300000000  0.6666666700000000  0.8303338400000000   0.0000000000000000  0.0000000000000000  0.3303782900000000   0.0000000000000000  0.0000000000000000  0.2232569200000000   0.3333333300000000  0.6666666700000000  0.4017961100000000   0.0000000000000000  0.0000000000000000  0.1161546900000000   0.0000000000000000  0.0000000000000000  0.7589143200000000   0.0000000000000000  0.0000000000000000  0.0446515700000000   0.6666666700000000  0.3333333300000000  0.0088485200000000   0.3333333300000000  0.6666666700000000  0.0803523400000000   0.6666666700000000  0.3333333300000000  0.2589618600000000   0.3333333300000000  0.6666666700000000  0.6160711200000000   0.3333333300000000  0.6666666700000000  0.7232026899999999   0.3333333300000000  0.6666666700000000  0.9374412900000000   0.3333333300000000  0.6666666700000000  0.5089303199999999   0.0000000000000000  0.0000000000000000  0.4375059900000000vasp-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