# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/317705c0-55eb-4dee-9d03-664ecdb552b8/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 / Imma (74) / materials id 38307](https://mdr.nims.go.jp/datasets/2a43e76c-00f5-4316-b54d-6a0fe9a47299)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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>  64</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 = 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 Al Mg O   1.0     5.7325853699999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6618204700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.0667966199999999 Al Mg O   8   4  16Direct   0.0000000000000000  0.7500000000000000  0.3848456000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.1151544000000000   0.5000000000000000  0.2500000000000000  0.8848456000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.2500000000000000  0.6151544000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2509210400000000  0.7500000000000000  0.5157442400000001   0.2490789600000000  0.2500000000000000  0.0157442400000000   0.0000000000000000  0.0146188200000000  0.2534555700000000   0.0000000000000000  0.4853811800000000  0.2534555700000000   0.5000000000000000  0.0146188200000000  0.2465444300000000   0.2509210400000000  0.2500000000000000  0.4842557600000000   0.5000000000000000  0.4853811800000000  0.2465444300000000   0.2490789600000000  0.7500000000000000  0.9842557600000000   0.7509210400000000  0.2500000000000000  0.0157442400000000   0.7490789600000001  0.7500000000000000  0.5157442400000001   0.5000000000000000  0.5146188199999999  0.7534555700000000   0.5000000000000000  0.9853811800000000  0.7534555700000000   0.0000000000000000  0.5146188199999999  0.7465444299999999   0.7509210400000000  0.7500000000000000  0.9842557600000000   0.0000000000000000  0.9853811800000000  0.7465444299999999   0.7490789600000001  0.2500000000000000  0.4842557600000000vasp-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     3     4     2 0.000 0.000 0.000