# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/83351f7d-34a0-4f5f-96e3-9f94d80c5d2b/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 MgAl6O10 / Cm (8) / materials id 530216](https://mdr.nims.go.jp/datasets/9ddb0c6c-206e-47e8-89e9-46d77c3f6236)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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>  80</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.      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0.6535350400000000  0.0000000000000000  0.9520606100000000   0.6932828700000000  0.7811857400000000  0.8563037600000000   0.5065643700000000  0.2246806000000000  0.7483172300000001   0.5501672500000000  0.0000000000000000  0.6577037700000000   0.4737095500000000  0.0000000000000000  0.8564673899999999   0.5065643700000000  0.7753194000000000  0.7483172300000001   0.6515557900000000  0.5000000000000000  0.9475633300000000   0.4024744500000000  0.7486904400000001  0.9477439800000000   0.9562308100000000  0.0000000000000000  0.8636098500000000   0.9024744500000000  0.7513095599999999  0.9477439800000000vasp-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     3     1 0.000 0.000 0.000