# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9561855c-81c7-49ae-bde7-86a780c893a0/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 / P3m1 (156) / materials id 33335](https://mdr.nims.go.jp/datasets/30fde6a1-a61b-4a95-8686-203cc21eb3ad)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   6</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  24</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/POSCAR-unitcell Al Mg O   1.0     5.7211551099999998    0.0000000000000000    0.0000000000000000    -2.8605775499999999    4.9546656599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.0641418100000006 Al Mg O  12   6  24Direct   0.8377303300000000  0.1622696700000000  0.8337219300000001   0.5027262600000000  0.0054525200000000  0.4996975300000000   0.3245393300000000  0.1622696700000000  0.8337219300000001   0.5027262600000000  0.4972737400000000  0.4996975300000000   0.9945474800000000  0.4972737400000000  0.4996975300000000   0.8377303300000000  0.6754606700000000  0.8337219300000001   0.3333333300000000  0.6666666700000000  0.3356373200000000   0.1691014400000000  0.8308985600000001  0.1683513700000000   0.3333333300000000  0.6666666700000000  0.7135691300000000   0.6617971200000000  0.8308985600000001  0.1683513700000000   0.1691014400000000  0.3382028800000000  0.1683513700000000   0.6666666700000000  0.3333333300000000  0.0435988700000000   0.3333333300000000  0.6666666700000000  0.9554324800000000   0.0000000000000000  0.0000000000000000  0.9989131900000000   0.0000000000000000  0.0000000000000000  0.6205362600000000   0.6666666700000000  0.3333333300000000  0.6633636199999999   0.6666666700000000  0.3333333300000000  0.2905144300000000   0.0000000000000000  0.0000000000000000  0.3784584800000000   0.6940334200000000  0.8470167100000000  0.9065256400000000   0.0000000000000000  0.0000000000000000  0.7599583100000000   0.1529832900000000  0.8470167100000000  0.9065256400000000   0.1529832900000000  0.3059665800000000  0.9065256400000000   0.5069400700000000  0.0138801400000000  0.7581527900000000   0.3586165000000000  0.1793082500000000  0.5704829600000000   0.6666666700000000  0.3333333300000000  0.9116147300000000   0.5069400700000000  0.4930599300000000  0.7581527900000000   0.6666666700000000  0.3333333300000000  0.4265156900000000   0.8206917499999999  0.1793082500000000  0.5704829600000000   0.9861198600000000  0.4930599300000000  0.7581527900000000   0.8206917499999999  0.6413835000000000  0.5704829600000000   0.0382776200000000  0.5191388100000001  0.2463987800000000   0.1870753400000000  0.3741506800000000  0.4217603000000000   0.3333333300000000  0.6666666700000000  0.5826294800000000   0.4808611900000000  0.5191388100000001  0.2463987800000000   0.1870753400000000  0.8129246600000000  0.4217603000000000   0.3333333300000000  0.6666666700000000  0.0961710900000000   0.4808611900000000  0.9617223800000000  0.2463987800000000   0.6258493199999999  0.8129246600000000  0.4217603000000000   0.8366532100000000  0.6733064200000001  0.0914197500000000   0.0000000000000000  0.0000000000000000  0.2335266300000000   0.8366532100000000  0.1633467900000000  0.0914197500000000   0.3266935800000000  0.1633467900000000  0.0914197500000000vasp-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     4     4     1 0.000 0.000 0.000