# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/63ef0ff9-5cea-477b-bd97-6e6a4f517108/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 554961](https://mdr.nims.go.jp/datasets/d2eeb481-1058-4811-947a-fb09dae44129)

## 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     3.7863393300000001    0.0000000000000000    0.0000000000000000    -1.8931696700000000    3.2790660400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   86.5969643800000028 Zn S  28  28Direct   0.6666666700000000  0.3333333300000000  0.9285416600000000   0.0000000000000000  0.0000000000000000  0.0714380800000000   0.0000000000000000  0.0000000000000000  0.6785879900000000   0.0000000000000000  0.0000000000000000  0.3214045600000000   0.3333333300000000  0.6666666700000000  0.8571332800000000   0.3333333300000000  0.6666666700000000  0.6428835300000000   0.6666666700000000  0.3333333300000000  0.6071876899999999   0.6666666700000000  0.3333333300000000  0.4285968300000000   0.6666666700000000  0.3333333300000000  0.5356762400000000   0.0000000000000000  0.0000000000000000  0.7857169800000000   0.6666666700000000  0.3333333300000000  0.3570920900000000   0.0000000000000000  0.0000000000000000  0.2143112800000000   0.3333333300000000  0.6666666700000000  0.1071191900000000   0.3333333300000000  0.6666666700000000  0.3928483300000000   0.3333333300000000  0.6666666700000000  0.1786174100000000   0.6666666700000000  0.3333333300000000  0.7142952600000000   0.6666666700000000  0.3333333300000000  0.1428724100000000   0.0000000000000000  0.0000000000000000  0.4642911300000000   0.6666666700000000  0.3333333300000000  0.0356940300000000   0.0000000000000000  0.0000000000000000  0.8928371600000000   0.3333333300000000  0.6666666700000000  0.9642424900000000   0.3333333300000000  0.6666666700000000  0.7500048300000000   0.6666666700000000  0.3333333300000000  0.8214231800000000   0.0000000000000000  0.0000000000000000  0.9999318400000000   0.6666666700000000  0.3333333300000000  0.2500085300000000   0.3333333300000000  0.6666666700000000  0.2857082700000000   0.0000000000000000  0.0000000000000000  0.5714361900000000   0.3333333300000000  0.6666666700000000  0.4999885400000000   0.6666666700000000  0.3333333300000000  0.7946457400000000   0.0000000000000000  0.0000000000000000  0.6518114699999999   0.3333333300000000  0.6666666700000000  0.1518472500000000   0.6666666700000000  0.3333333300000000  0.5089124300000001   0.3333333300000000  0.6666666700000000  0.2589334600000000   0.3333333300000000  0.6666666700000000  0.7232263100000000   0.0000000000000000  0.0000000000000000  0.5446135600000002   0.6666666700000000  0.3333333300000000  0.1160525100000000   0.0000000000000000  0.0000000000000000  0.9731678600000000   0.6666666700000000  0.3333333300000000  0.4018252600000000   0.3333333300000000  0.6666666700000000  0.3660270100000000   0.6666666700000000  0.3333333300000000  0.5804148000000000   0.3333333300000000  0.6666666700000000  0.9374675400000000   0.6666666700000000  0.3333333300000000  0.9017654600000000   0.0000000000000000  0.0000000000000000  0.8660609900000000   0.6666666700000000  0.3333333300000000  0.6875174600000000   0.6666666700000000  0.3333333300000000  0.2232348000000000   0.6666666700000000  0.3333333300000000  0.3303284400000000   0.3333333300000000  0.6666666700000000  0.4732147700000000   0.0000000000000000  0.0000000000000000  0.7589374500000000   0.0000000000000000  0.0000000000000000  0.2946310300000000   0.6666666700000000  0.3333333300000000  0.0088708100000000   0.0000000000000000  0.0000000000000000  0.0446680100000000   0.3333333300000000  0.6666666700000000  0.6161092800000000   0.3333333300000000  0.6666666700000000  0.0803571900000000   0.0000000000000000  0.0000000000000000  0.1875378700000000   0.0000000000000000  0.0000000000000000  0.4375177300000000   0.3333333300000000  0.6666666700000000  0.8303545500000000vasp-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