# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/57daa9c0-5061-4f3e-bf98-0f7a6b625dc9/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 BaLa2O4 / Fd-3m (227) / materials id 755558](https://mdr.nims.go.jp/datasets/3d2b256f-a86e-4b83-973c-6fa40181ef9e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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/POSCAR-unitcell Ba La O   1.0    10.4196748299999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4196748299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4196748299999999 Ba La O   8  16  32Direct   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.6250000000000000  0.8750000000000000  0.3750000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.8750000000000000  0.8750000000000000  0.1250000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.8750000000000000  0.3750000000000000  0.6250000000000000   0.1250000000000000  0.8750000000000000  0.8750000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.6250000000000000  0.1250000000000000  0.6250000000000000   0.3750000000000000  0.1250000000000000  0.3750000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.6434554699999999  0.6434554699999999  0.3565445300000000   0.6434554699999999  0.8565445300000000  0.1434554700000000   0.8565445300000000  0.8565445300000000  0.3565445300000000   0.3934554700000000  0.1065445300000000  0.6065445300000001   0.8565445300000000  0.6434554699999999  0.1434554700000000   0.3934554700000000  0.8934554700000000  0.3934554700000000   0.6065445300000001  0.8934554700000000  0.6065445300000001   0.6065445300000001  0.1065445300000000  0.3934554700000000   0.6434554699999999  0.1434554700000000  0.8565445300000000   0.6434554699999999  0.3565445300000000  0.6434554699999999   0.8565445300000000  0.3565445300000000  0.8565445300000000   0.3934554700000000  0.6065445300000001  0.1065445300000000   0.8565445300000000  0.1434554700000000  0.6434554699999999   0.3934554700000000  0.3934554700000000  0.8934554700000000   0.6065445300000001  0.3934554700000000  0.1065445300000000   0.6065445300000001  0.6065445300000001  0.8934554700000000   0.1434554700000000  0.6434554699999999  0.8565445300000000   0.1434554700000000  0.8565445300000000  0.6434554699999999   0.3565445300000000  0.8565445300000000  0.8565445300000000   0.8934554700000000  0.1065445300000000  0.1065445300000000   0.3565445300000000  0.6434554699999999  0.6434554699999999   0.8934554700000000  0.8934554700000000  0.8934554700000000   0.1065445300000000  0.8934554700000000  0.1065445300000000   0.1065445300000000  0.1065445300000000  0.8934554700000000   0.1434554700000000  0.1434554700000000  0.3565445300000000   0.1434554700000000  0.3565445300000000  0.1434554700000000   0.3565445300000000  0.3565445300000000  0.3565445300000000   0.8934554700000000  0.6065445300000001  0.6065445300000001   0.3565445300000000  0.1434554700000000  0.1434554700000000   0.8934554700000000  0.3934554700000000  0.3934554700000000   0.1065445300000000  0.3934554700000000  0.6065445300000001   0.1065445300000000  0.6065445300000001  0.3934554700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2     2 0.000 0.000 0.000