# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fb7ec4dd-bfdb-40b2-a28e-43478016a6d1/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 LaMgI5 / Cmcm (63) / materials id 756578](https://mdr.nims.go.jp/datasets/2a58914c-2a20-466d-ac11-5e5af3c19906)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  80</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 = 525.107700     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 = 525.107700     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 La Mg I   1.0     4.2836276399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.5058760099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.1285165399999997 La Mg I   4   4  20Direct   0.5000000000000000  0.9850360500000001  0.7500000000000000   0.0000000000000000  0.5149639499999998  0.2500000000000000   0.0000000000000000  0.4850360500000000  0.7500000000000000   0.5000000000000000  0.0149639500000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.6031580300000000  0.6439490800000001   0.5000000000000000  0.6031580300000000  0.8560509199999999   0.5000000000000000  0.8885949900000000  0.5671116199999999   0.5000000000000000  0.6721981000000000  0.2500000000000000   0.5000000000000000  0.8885949900000000  0.9328883800000000   0.0000000000000000  0.6114050100000000  0.0671116200000000   0.0000000000000000  0.6114050100000000  0.4328883800000000   0.0000000000000000  0.8278019000000000  0.7500000000000000   0.0000000000000000  0.8968419700000000  0.1439490800000000   0.0000000000000000  0.8968419700000000  0.3560509200000000   0.0000000000000000  0.1031580300000000  0.6439490800000001   0.0000000000000000  0.1031580300000000  0.8560509199999999   0.0000000000000000  0.3885949900000000  0.5671116199999999   0.0000000000000000  0.1721981000000000  0.2500000000000000   0.0000000000000000  0.3885949900000000  0.9328883800000000   0.5000000000000000  0.1114050100000000  0.0671116200000000   0.5000000000000000  0.1114050100000000  0.4328883800000000   0.5000000000000000  0.3278019000000000  0.7500000000000000   0.5000000000000000  0.3968419700000000  0.1439490800000000   0.5000000000000000  0.3968419700000000  0.3560509200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     5     1     1 0.000 0.000 0.000