# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6b9ee49d-04d8-4ab3-a622-bd4cf6aa946a/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 BaLaI5 / P2_1/m (11) / materials id 755350](https://mdr.nims.go.jp/datasets/44f6e7f4-3e32-4d14-81f7-fb6e9961a601)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </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 = 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 Ba La I   1.0     8.6620193899999993    0.0000000000000000    0.0382448400000000     0.0000000000000000    4.7603832300000004    0.0000000000000000    -0.0230977900000000    0.0000000000000000   14.7774960600000007 Ba La I   2   2  10Direct   0.4424658300000000  0.2500000000000000  0.3459313200000000   0.5575341700000001  0.7500000000000000  0.6540686800000000   0.0763172100000000  0.7500000000000000  0.1498341400000000   0.9236827900000000  0.2500000000000000  0.8501658599999999   0.4424607900000000  0.7500000000000000  0.1653201400000000   0.3227326000000000  0.2500000000000000  0.5683169400000000   0.1870743500000000  0.2500000000000000  0.0138359400000000   0.1375494900000000  0.7500000000000000  0.3586317700000000   0.1472280000000000  0.7500000000000000  0.7912313500000000   0.8527720000000000  0.2500000000000000  0.2087686500000000   0.8624505099999999  0.2500000000000000  0.6413682300000000   0.8129256499999999  0.7500000000000000  0.9861640600000000   0.6772674000000001  0.7500000000000000  0.4316830600000000   0.5575392100000001  0.2500000000000000  0.8346798600000001vasp-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     2     4     1 0.000 0.000 0.000