# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/030e23fc-f2d7-4c11-bed9-3a2330517428/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 ZrCl4 / P2/c (13) / materials id 569175](https://mdr.nims.go.jp/datasets/a1de5539-9fc2-4994-8734-e44de8686204)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 = 341.213600     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 Zr Cl   1.0     6.4645188500000001    0.0000000000000000    0.0426796400000000     0.0000000000000000    7.5694376500000002    0.0000000000000000    -1.9418907299999999    0.0000000000000000    5.8857877500000004 Zr Cl   2   8Direct   0.0000000000000000  0.8391404000000000  0.7500000000000000   0.0000000000000000  0.1608596000000000  0.2500000000000000   0.7489652700000000  0.3562252600000000  0.0256518100000000   0.2214173400000000  0.8952876300000000  0.4922572700000000   0.7785826600000000  0.1047123700000000  0.5077427299999999   0.2510347300000000  0.6437747400000000  0.9743481899999999   0.7785826600000000  0.8952876300000000  0.0077427300000000   0.7489652700000000  0.6437747400000000  0.5256518100000001   0.2510347300000000  0.3562252600000000  0.4743481900000000   0.2214173400000000  0.1047123700000000  0.9922572700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     3     3 0.000 0.000 0.000