# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a6d82fe1-3d9a-489f-9504-5e5595537c05/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 CaCl2 / Pbcn (60) / materials id 571642](https://mdr.nims.go.jp/datasets/19910194-7655-4dab-98cc-255dbb035094)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     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>  48</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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 Ca Cl   1.0     6.2480757000000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5623971699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.8552172599999999 Ca Cl   4   8Direct   0.0000000000000000  0.8458571300000000  0.7500000000000000   0.5000000000000000  0.3458571300000000  0.7500000000000000   0.0000000000000000  0.1541428700000000  0.2500000000000000   0.5000000000000000  0.6541428700000000  0.2500000000000000   0.2374925200000000  0.1068664700000000  0.9224313500000000   0.7374925200000000  0.3931335300000000  0.0775686500000000   0.7625074800000000  0.8931335300000000  0.0775686500000000   0.2374925200000000  0.8931335300000000  0.4224313500000000   0.7374925200000000  0.6068664699999999  0.5775686500000000   0.2625074800000000  0.6068664699999999  0.9224313500000000   0.2625074800000000  0.3931335300000000  0.4224313500000000   0.7625074800000000  0.1068664700000000  0.5775686500000000vasp-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