# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9ea45307-0bfa-42f0-a2c5-8ac254127674/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 LaI3 / Cmcm (63) / materials id 27979](https://mdr.nims.go.jp/datasets/bc14a378-b3d0-4516-85a4-78642aa70def)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  32</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 285.079600     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 = 285.079600     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 I La   1.0     4.3793901100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.1052389199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9060637000000007 I La  12   4Direct   0.5000000000000000  0.3537254200000000  0.4357686100000000   0.0000000000000000  0.1462745800000000  0.5642313900000000   0.0000000000000000  0.4194017700000000  0.7500000000000000   0.5000000000000000  0.0805982300000000  0.2500000000000000   0.5000000000000000  0.3537254200000000  0.0642313900000000   0.0000000000000000  0.1462745800000000  0.9357686100000000   0.0000000000000000  0.8537254200000000  0.4357686100000000   0.5000000000000000  0.6462745800000000  0.5642313900000000   0.5000000000000000  0.9194017700000000  0.7500000000000000   0.0000000000000000  0.5805982300000000  0.2500000000000000   0.0000000000000000  0.8537254200000000  0.0642313900000000   0.5000000000000000  0.6462745800000000  0.9357686100000000   0.0000000000000000  0.2421529000000000  0.2500000000000000   0.5000000000000000  0.2578471000000000  0.7500000000000000   0.5000000000000000  0.7421529000000000  0.2500000000000000   0.0000000000000000  0.7578471000000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 285.079600     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     4     1     2 0.000 0.000 0.000