# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/30243b97-cae3-41a2-a49d-ed892ba63026/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 MgAl2O4 / Fd-3m (227) / materials id 3536](https://mdr.nims.go.jp/datasets/3ea18722-a4c2-4189-a560-cef0d58f4d0f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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/POSCAR-unitcell O Mg Al   1.0     8.1084974100000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.1084974100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.1084974100000000 O Mg Al  32   8  16Direct   0.6113991500000000  0.6113991500000000  0.8886008500000000   0.6386008500000000  0.3613991500000000  0.6386008500000000   0.8613991500000000  0.1386008500000000  0.6386008500000000   0.8613991500000000  0.3613991500000000  0.8613991500000000   0.8886008500000000  0.6113991500000000  0.6113991500000000   0.8886008500000000  0.3886008500000000  0.3886008500000000   0.1386008500000000  0.1386008500000000  0.3613991500000000   0.1113991500000000  0.3886008500000000  0.6113991500000000   0.6113991500000000  0.1113991500000000  0.3886008500000000   0.6386008500000000  0.8613991500000000  0.1386008500000000   0.8613991500000000  0.6386008500000000  0.1386008500000000   0.8613991500000000  0.8613991500000000  0.3613991500000000   0.8886008500000000  0.1113991500000000  0.1113991500000000   0.8886008500000000  0.8886008500000000  0.8886008500000000   0.1386008500000000  0.6386008500000000  0.8613991500000000   0.1113991500000000  0.8886008500000000  0.1113991500000000   0.1113991500000000  0.6113991500000000  0.3886008500000000   0.1386008500000000  0.3613991500000000  0.1386008500000000   0.3613991500000000  0.1386008500000000  0.1386008500000000   0.3613991500000000  0.3613991500000000  0.3613991500000000   0.3886008500000000  0.6113991500000000  0.1113991500000000   0.3886008500000000  0.3886008500000000  0.8886008500000000   0.6386008500000000  0.1386008500000000  0.8613991500000000   0.6113991500000000  0.3886008500000000  0.1113991500000000   0.1113991500000000  0.1113991500000000  0.8886008500000000   0.1386008500000000  0.8613991500000000  0.6386008500000000   0.3613991500000000  0.6386008500000000  0.6386008500000000   0.3613991500000000  0.8613991500000000  0.8613991500000000   0.3886008500000000  0.1113991500000000  0.6113991500000000   0.3886008500000000  0.8886008500000000  0.3886008500000000   0.6386008500000000  0.6386008500000000  0.3613991500000000   0.6113991500000000  0.8886008500000000  0.6113991500000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.3750000000000000  0.6250000000000000  0.8750000000000000   0.8750000000000000  0.3750000000000000  0.6250000000000000   0.6250000000000000  0.6250000000000000  0.1250000000000000   0.6250000000000000  0.3750000000000000  0.8750000000000000   0.3750000000000000  0.1250000000000000  0.3750000000000000   0.8750000000000000  0.8750000000000000  0.1250000000000000   0.6250000000000000  0.1250000000000000  0.6250000000000000   0.6250000000000000  0.8750000000000000  0.3750000000000000   0.8750000000000000  0.6250000000000000  0.3750000000000000   0.3750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.6250000000000000  0.6250000000000000   0.1250000000000000  0.3750000000000000  0.3750000000000000   0.8750000000000000  0.1250000000000000  0.8750000000000000   0.3750000000000000  0.8750000000000000  0.6250000000000000   0.1250000000000000  0.1250000000000000  0.1250000000000000   0.1250000000000000  0.8750000000000000  0.8750000000000000vasp-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     2     2     2 0.000 0.000 0.000