# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b5da0ec5-4f48-4cf0-ae21-1dbaf180dd20/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 Na2ZnS2 / Ibam (72) / materials id 8257](https://mdr.nims.go.jp/datasets/658a725c-6d9a-48fc-b8a3-15e67b48b1d3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Na S Zn   1.0     6.3489816499999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1085738400000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8310511600000003 Na S Zn   8   8   4Direct   0.8463654899999999  0.6418121100000000  0.0000000000000000   0.6536345100000001  0.8581878900000000  0.5000000000000000   0.3463654900000000  0.8581878900000000  0.0000000000000000   0.1536345100000000  0.6418121100000000  0.5000000000000000   0.3463654900000000  0.1418121100000000  0.5000000000000000   0.1536345100000000  0.3581878900000000  0.0000000000000000   0.8463654899999999  0.3581878900000000  0.5000000000000000   0.6536345100000001  0.1418121100000000  0.0000000000000000   0.7132729300000000  0.6121301699999999  0.5000000000000000   0.7867270700000000  0.8878698300000000  0.0000000000000000   0.2132729300000000  0.8878698300000000  0.5000000000000000   0.2867270700000000  0.6121301699999999  0.0000000000000000   0.2132729300000000  0.1121301700000000  0.0000000000000000   0.2867270700000000  0.3878698300000000  0.5000000000000000   0.7132729300000000  0.3878698300000000  0.0000000000000000   0.7867270700000000  0.1121301700000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000vasp-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     3     2     3 0.000 0.000 0.000