# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2ba86453-af42-491e-86c4-3a44379256a7/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 34144](https://mdr.nims.go.jp/datasets/a6e37158-8a88-4d1e-8ed3-e8201164af5b)

## 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     5.7303324900000003    0.0000000000000000    0.0000000000000000    -2.8651662500000001    4.9626135099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.0462361300000005 Al Mg O  12   6  24Direct   0.0000000000000000  0.0000000000000000  0.9144262900000000   0.4977220200000000  0.9954440600000000  0.7907730300000000   0.4977220200000000  0.5022779800000000  0.7907730300000000   0.1664647600000000  0.3329295100000000  0.4573608200000000   0.0045559400000000  0.5022779800000000  0.7907730300000000   0.3333333300000000  0.6666666700000000  0.6229445300000001   0.1664647600000000  0.8335352400000000  0.4573608200000000   0.8307064100000000  0.6614128300000000  0.1260774400000000   0.6670704900000000  0.8335352400000000  0.4573608200000000   0.8307064100000000  0.1692935900000000  0.1260774400000000   0.0000000000000000  0.0000000000000000  0.2910903700000000   0.3385871700000000  0.1692935900000000  0.1260774400000000   0.3333333300000000  0.6666666700000000  0.0040082200000000   0.0000000000000000  0.0000000000000000  0.6663278100000001   0.6666666700000000  0.3333333300000000  0.9616940400000000   0.6666666700000000  0.3333333300000000  0.5841158799999999   0.6666666700000000  0.3333333300000000  0.3349369100000000   0.3333333300000000  0.6666666700000000  0.2460361500000000   0.3406161100000000  0.1703080500000000  0.8667494500000000   0.8296919500000000  0.1703080500000000  0.8667494500000000   0.6666666700000000  0.3333333300000000  0.7257291299999999   0.8296919500000000  0.6593838900000000  0.8667494500000000   0.0356329600000000  0.5178164800000000  0.5368152300000000   0.1857479800000000  0.3714959400000000  0.7113922100000001   0.4821835200000000  0.5178164800000000  0.5368152300000000   0.1857479800000000  0.8142520200000000  0.7113922100000001   0.3333333300000000  0.6666666700000000  0.3872737800000000   0.3333333300000000  0.6666666700000000  0.8621901199999999   0.4821835200000000  0.9643670400000000  0.5368152300000000   0.6285040600000000  0.8142520200000000  0.7113922100000001   0.7080569100000000  0.8540284600000000  0.2033070500000000   0.8516603700000001  0.7033207500000001  0.3799035700000000   0.1459715400000000  0.8540284600000000  0.2033070500000000   0.8516603700000001  0.1483396300000000  0.3799035700000000   0.0000000000000000  0.0000000000000000  0.0436865500000000   0.0000000000000000  0.0000000000000000  0.5282442300000000   0.1459715400000000  0.2919430900000000  0.2033070500000000   0.2966792500000000  0.1483396300000000  0.3799035700000000   0.5126831400000000  0.0253662800000000  0.0539965300000000   0.5126831400000000  0.4873168600000000  0.0539965300000000   0.6666666700000000  0.3333333300000000  0.1982852200000000   0.9746337200000000  0.4873168600000000  0.0539965300000000vasp-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