# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6d8d8f76-665b-4af5-afe7-679d5c91abbf/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 554253](https://mdr.nims.go.jp/datasets/9bfac37b-6b5e-4149-a332-f52bd41257e8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  26</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  26</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     3.7857764399999998    0.0000000000000000    0.0000000000000000    -1.8928882199999999    3.2785785800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   80.4374885600000056 Zn S  26  26Direct   0.0000000000000000  0.0000000000000000  0.8461736200000000   0.6666666700000000  0.3333333300000000  0.8846180700000000   0.3333333300000000  0.6666666700000000  0.3461002500000000   0.6666666700000000  0.3333333300000000  0.7692941000000000   0.6666666700000000  0.3333333300000000  0.6922988800000001   0.3333333300000000  0.6666666700000000  0.8077332800000000   0.0000000000000000  0.0000000000000000  0.7308036200000000   0.3333333300000000  0.6666666700000000  0.6538798600000000   0.0000000000000000  0.0000000000000000  0.6153934300000000   0.3333333300000000  0.6666666700000000  0.0769313500000000   0.3333333300000000  0.6666666700000000  0.1922571700000000   0.3333333300000000  0.6666666700000000  0.4230842100000000   0.0000000000000000  0.0000000000000000  0.2691898300000000   0.6666666700000000  0.3333333300000000  0.9999969700000000   0.0000000000000000  0.0000000000000000  0.0384938800000000   0.0000000000000000  0.0000000000000000  0.3846021900000000   0.6666666700000000  0.3333333300000000  0.1153734000000000   0.0000000000000000  0.0000000000000000  0.1538163200000000   0.0000000000000000  0.0000000000000000  0.9614887000000000   0.6666666700000000  0.3333333300000000  0.2306869400000000   0.6666666700000000  0.3333333300000000  0.4615004900000000   0.3333333300000000  0.6666666700000000  0.5768961200000000   0.3333333300000000  0.6666666700000000  0.9230578200000000   0.6666666700000000  0.3333333300000000  0.5384826400000000   0.6666666700000000  0.3333333300000000  0.3076824500000000   0.0000000000000000  0.0000000000000000  0.4999972200000000   0.6666666700000000  0.3333333300000000  0.0865470600000000   0.3333333300000000  0.6666666700000000  0.7789067300000000   0.3333333300000000  0.6666666700000000  0.3172890500000000   0.3333333300000000  0.6666666700000000  0.8942321300000000   0.6666666700000000  0.3333333300000000  0.5096630500000000   0.0000000000000000  0.0000000000000000  0.0096695300000000   0.6666666700000000  0.3333333300000000  0.2788597400000000   0.0000000000000000  0.0000000000000000  0.3557262800000000   0.0000000000000000  0.0000000000000000  0.4711234900000000   0.6666666700000000  0.3333333300000000  0.4326898300000000   0.0000000000000000  0.0000000000000000  0.8173475600000000   0.3333333300000000  0.6666666700000000  0.5480868400000001   0.0000000000000000  0.0000000000000000  0.5865193300000000   0.3333333300000000  0.6666666700000000  0.0481058700000000   0.6666666700000000  0.3333333300000000  0.7404722400000000   0.0000000000000000  0.0000000000000000  0.9326732200000000   0.3333333300000000  0.6666666700000000  0.3942656000000000   0.6666666700000000  0.3333333300000000  0.6634873900000000   0.0000000000000000  0.0000000000000000  0.2403135500000000   0.6666666700000000  0.3333333300000000  0.9711186900000000   0.0000000000000000  0.0000000000000000  0.7019265500000000   0.0000000000000000  0.0000000000000000  0.1249896900000000   0.3333333300000000  0.6666666700000000  0.1634314900000000   0.3333333300000000  0.6666666700000000  0.6250598000000001   0.6666666700000000  0.3333333300000000  0.2018721100000000   0.6666666700000000  0.3333333300000000  0.8557904000000001vasp-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