# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a4084006-dd79-4930-b8e4-6847fdd5e26d/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 BaZnCl4 / Pnna (52) / materials id 23373](https://mdr.nims.go.jp/datasets/977efd40-9070-4ea1-8ba2-3385a2b1485c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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>    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 Cl Zn Ba   1.0     7.1844053299999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8357054999999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5226503900000008 Cl Zn Ba  16   4   4Direct   0.0048632800000000  0.5371008700000000  0.6890340300000000   0.0048632800000000  0.9628991300000000  0.8109659700000000   0.4951367200000000  0.4628991300000000  0.6890340300000000   0.4951367200000000  0.0371008700000000  0.8109659700000000   0.9951367200000000  0.4628991300000000  0.3109659700000000   0.9951367200000000  0.0371008700000000  0.1890340300000000   0.5048632800000000  0.5371008700000000  0.3109659700000000   0.5048632800000000  0.9628991300000000  0.1890340300000000   0.3363774500000000  0.3149448300000000  0.0512865800000000   0.3363774500000000  0.1850551700000000  0.4487134200000000   0.1636225500000000  0.6850551700000000  0.0512865800000000   0.1636225500000000  0.8149448300000000  0.4487134200000000   0.6636225499999999  0.6850551700000000  0.9487134200000000   0.6636225499999999  0.8149448300000000  0.5512865800000000   0.8363774500000000  0.3149448300000000  0.9487134200000000   0.8363774500000000  0.1850551700000000  0.5512865800000000   0.7500000000000000  0.0000000000000000  0.6753511800000001   0.7500000000000000  0.5000000000000000  0.8246488199999999   0.2500000000000000  0.0000000000000000  0.3246488200000000   0.2500000000000000  0.5000000000000000  0.1753511800000000   0.8200575000000000  0.7500000000000000  0.2500000000000000   0.6799425000000000  0.2500000000000000  0.2500000000000000   0.1799425000000000  0.2500000000000000  0.7500000000000000   0.3200575000000000  0.7500000000000000  0.7500000000000000vasp-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     2 0.000 0.000 0.000