# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c495c42e-46bd-46cd-b983-b91bb85516b2/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 Mg3Al14O24 / Cm (8) / materials id 39003](https://mdr.nims.go.jp/datasets/77c1c3dd-99cc-4177-9f9f-1b49d4ccb4b0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</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>  48</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    18.6199608800000007    0.0000000000000000    0.0134245200000000     0.0000000000000000    5.6982430600000002    0.0000000000000000    -3.3485962499999999    0.0000000000000000    7.3060673400000002 Al Mg O  28   6  48Direct   0.6701747800000000  0.0000000000000000  0.1645842900000000   0.6672527699999999  0.5000000000000000  0.6667220700000001   0.4956173000000000  0.5000000000000000  0.5007380800000000   0.5828903700000000  0.7482316200000000  0.8308866600000000   0.4988150900000000  0.0000000000000000  0.0034032200000000   0.3347937100000000  0.0000000000000000  0.8376612999999999   0.7471943800000000  0.5000000000000000  0.1261641600000000   0.4136135700000000  0.2545763300000000  0.1736620900000000   0.5828903700000000  0.2517683800000000  0.8308866600000000   0.4136135700000000  0.7454236700000000  0.1736620900000000   0.2529795800000000  0.7420952000000001  0.4886487700000000   0.4187945800000000  0.0000000000000000  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0.5798404400000000  0.0000000000000000  0.4562445100000000   0.4143752400000000  0.5000000000000000  0.7941970000000000   0.5870645700000000  0.5000000000000000  0.2113406600000000   0.0798404400000000  0.5000000000000000  0.4562445100000000   0.9143752400000000  0.0000000000000000  0.7941970000000000   0.0870645700000000  0.0000000000000000  0.2113406600000000   0.6732859000000000  0.0000000000000000  0.4036234300000000   0.5862383099999999  0.2786236900000000  0.6029794900000001   0.2509206100000000  0.7709632700000000  0.7493060899999999   0.6804427900000001  0.5000000000000000  0.4509710200000000   0.5095612800000000  0.5000000000000000  0.7495558500000000   0.6625738600000000  0.5000000000000000  0.9062533300000000   0.2509206100000000  0.2290367300000000  0.7493060899999999   0.5862383099999999  0.7213763100000000  0.6029794900000001   0.5817544700000000  0.7799979000000000  0.0604524300000000   0.4157360500000000  0.7806750400000000  0.9324684000000000   0.6632607699999999  0.0000000000000000  0.9118867300000000   0.5051552000000000  0.0000000000000000  0.7589733100000000   0.4886840400000000  0.0000000000000000  0.2238897800000000   0.3350903100000000  0.0000000000000000  0.0846355900000000   0.5817544700000000  0.2200021000000000  0.0604524300000000   0.4157360500000000  0.2193249600000000  0.9324684000000000   0.4252939900000000  0.2485056200000000  0.4174460300000000   0.7396538600000000  0.7474775200000000  0.2461111800000000   0.4905081500000000  0.5000000000000000  0.2580950400000000   0.3401565600000000  0.5000000000000000  0.0756633700000000   0.3199091200000000  0.5000000000000000  0.5784450000000000   0.4252939900000000  0.7514943800000000  0.4174460300000000   0.7396538600000000  0.2525224800000000  0.2461111800000000   0.3311104500000000  0.0000000000000000  0.5877970500000000   0.1732859000000000  0.5000000000000000  0.4036234300000000   0.0862383100000000  0.7786236900000000  0.6029794900000001   0.7509206100000000  0.2709632700000000  0.7493060899999999   0.1804427900000000  0.0000000000000000  0.4509710200000000   0.0095612800000000  0.0000000000000000  0.7495558500000000   0.1625738600000000  0.0000000000000000  0.9062533300000000   0.7509206100000000  0.7290367300000000  0.7493060899999999   0.0862383100000000  0.2213763100000000  0.6029794900000001   0.0817544700000000  0.2799979000000000  0.0604524300000000   0.9157360500000000  0.2806750400000000  0.9324684000000000   0.1632607700000000  0.5000000000000000  0.9118867300000000   0.0051552000000000  0.5000000000000000  0.7589733100000000   0.9886840400000000  0.5000000000000000  0.2238897800000000   0.8350903100000000  0.5000000000000000  0.0846355900000000   0.0817544700000000  0.7200021000000000  0.0604524300000000   0.9157360500000000  0.7193249600000000  0.9324684000000000   0.9252939900000000  0.7485056200000000  0.4174460300000000   0.2396538600000000  0.2474775200000000  0.2461111800000000   0.9905081500000000  0.0000000000000000  0.2580950400000000   0.8401565600000001  0.0000000000000000  0.0756633700000000   0.8199091199999999  0.0000000000000000  0.5784450000000000   0.9252939900000000  0.2514943800000000  0.4174460300000000   0.2396538600000000  0.7525224800000000  0.2461111800000000   0.8311104499999999  0.5000000000000000  0.5877970500000000vasp-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     1     3     3 0.000 0.000 0.000