# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9f486d01-9f53-4243-a44e-375a7e9f62dc/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 555666](https://mdr.nims.go.jp/datasets/a0b5a166-ba23-4b86-b7b6-803ebc07b5ab)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  32</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     3.7860762499999998    0.0000000000000000    0.0000000000000000    -1.8930381199999999    3.2788382000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   98.9836466800000068 Zn S  32  32Direct   0.3333333300000000  0.6666666700000000  0.8751281700000000   0.6666666700000000  0.3333333300000000  0.0313524400000000   0.0000000000000000  0.0000000000000000  0.6874918200000000   0.6666666700000000  0.3333333300000000  0.4999951900000000   0.3333333300000000  0.6666666700000000  0.1562888300000000   0.0000000000000000  0.0000000000000000  0.2812405800000000   0.0000000000000000  0.0000000000000000  0.8438533300000000   0.3333333300000000  0.6666666700000000  0.9688455900000000   0.0000000000000000  0.0000000000000000  0.3749569900000000   0.0000000000000000  0.0000000000000000  0.7812088800000000   0.6666666700000000  0.3333333300000000  0.1250527400000000   0.6666666700000000  0.3333333300000000  0.7187117900000000   0.3333333300000000  0.6666666700000000  0.4687587900000000   0.0000000000000000  0.0000000000000000  0.1875259400000000   0.3333333300000000  0.6666666700000000  0.7499377600000000   0.3333333300000000  0.6666666700000000  0.3437188400000000   0.6666666700000000  0.3333333300000000  0.9063461200000000   0.6666666700000000  0.3333333300000000  0.2187638300000000   0.0000000000000000  0.0000000000000000  0.5312322700000001   0.3333333300000000  0.6666666700000000  0.5624670199999999   0.3333333300000000  0.6666666700000000  0.0625846500000000   0.3333333300000000  0.6666666700000000  0.8125348100000001   0.0000000000000000  0.0000000000000000  0.0938173400000000   0.0000000000000000  0.0000000000000000  0.9375726400000000   0.6666666700000000  0.3333333300000000  0.3124797800000000   0.6666666700000000  0.3333333300000000  0.4062387000000000   0.0000000000000000  0.0000000000000000  0.4375309800000000   0.3333333300000000  0.6666666700000000  0.6562064300000000   0.3333333300000000  0.6666666700000000  0.2500015500000000   0.0000000000000000  0.0000000000000000  0.6249313100000000   0.6666666700000000  0.3333333300000000  0.5936993900000000   0.0000000000000000  0.0000000000000000  0.0001300000000000   0.6666666700000000  0.3333333300000000  0.2421892500000000   0.3333333300000000  0.6666666700000000  0.4921835300000000   0.3333333300000000  0.6666666700000000  0.0860078600000000   0.6666666700000000  0.3333333300000000  0.5234201800000000   0.0000000000000000  0.0000000000000000  0.4609466700000000   0.0000000000000000  0.0000000000000000  0.0235439800000000   0.3333333300000000  0.6666666700000000  0.5858901700000000   0.6666666700000000  0.3333333300000000  0.7421324000000000   0.6666666700000000  0.3333333300000000  0.9297677400000000   0.0000000000000000  0.0000000000000000  0.2109512600000000   0.0000000000000000  0.0000000000000000  0.3046666200000000   0.0000000000000000  0.0000000000000000  0.8673089400000000   0.3333333300000000  0.6666666700000000  0.1797139400000000   0.6666666700000000  0.3333333300000000  0.4297061900000000   0.3333333300000000  0.6666666700000000  0.6796714400000000   0.3333333300000000  0.6666666700000000  0.3671453400000000   0.3333333300000000  0.6666666700000000  0.8985399200000000   0.0000000000000000  0.0000000000000000  0.6483517100000000   0.0000000000000000  0.0000000000000000  0.5546565000000000   0.6666666700000000  0.3333333300000000  0.3359057500000000   0.6666666700000000  0.3333333300000000  0.0547758000000000   0.3333333300000000  0.6666666700000000  0.7733573200000000   0.0000000000000000  0.0000000000000000  0.3983801800000000   0.3333333300000000  0.6666666700000000  0.2734277600000000   0.0000000000000000  0.0000000000000000  0.9609930200000000   0.3333333300000000  0.6666666700000000  0.9923101400000000   0.6666666700000000  0.3333333300000000  0.1484771100000000   0.0000000000000000  0.0000000000000000  0.1172416600000000   0.0000000000000000  0.0000000000000000  0.7109041000000000   0.0000000000000000  0.0000000000000000  0.8046697600000000   0.3333333300000000  0.6666666700000000  0.8359861700000000   0.6666666700000000  0.3333333300000000  0.6171230100000000vasp-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