# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b7a036a4-51e6-4494-a6e8-2c2d841e91a1/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 CaPbI4 / C2/m (12) / materials id 753670](https://mdr.nims.go.jp/datasets/533beba7-ad9c-40c9-8b34-0f8dad2e44a5)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  96</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 309.185500     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 = 309.185500     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 Pb I   1.0    16.0788313599999988    0.0000000000000000   -0.3588739000000000     0.0000000000000000    4.4825667300000003    0.0000000000000000    -3.7106003699999999    0.0000000000000000    6.8903111700000004 Ca Pb I   2   2   8Direct   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8698919400000000  0.5000000000000000  0.0460745800000000   0.8732387100000000  0.0000000000000000  0.5303675100000000   0.6301080600000000  0.0000000000000000  0.9539254200000000   0.6267612900000000  0.5000000000000000  0.4696324900000000   0.3698919400000000  0.0000000000000000  0.0460745800000000   0.3732387100000000  0.5000000000000000  0.5303675100000000   0.1301080600000000  0.5000000000000000  0.9539254200000000   0.1267612900000000  0.0000000000000000  0.4696324900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 309.185500     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     1     4     3 0.000 0.000 0.000