# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/de44af13-617d-4909-b6c5-6bec5c756ef1/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 ZrCl2 / R3m (160) / materials id 23162](https://mdr.nims.go.jp/datasets/21e73ca6-dedc-4885-9e11-5e24e684eda1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     7     7     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 Cl Zr   1.0     3.3581104499999999    0.0000000000000000    0.0000000000000000    -1.6790552100000000    2.9082089500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.9470792999999986 Cl Zr   6   3Direct   0.3333333300000000  0.6666666700000000  0.2482469800000000   0.6666666700000000  0.3333333300000000  0.0849341500000000   0.0000000000000000  0.0000000000000000  0.5815803100000000   0.3333333300000000  0.6666666700000000  0.4182674800000000   0.6666666700000000  0.3333333300000000  0.9149136400000000   0.0000000000000000  0.0000000000000000  0.7516008199999999   0.6666666700000000  0.3333333300000000  0.3332522000000000   0.3333333300000000  0.6666666700000000  0.6665855300000000   0.0000000000000000  0.0000000000000000  0.9999188600000000vasp-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     7     7     1 0.000 0.000 0.000