# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/925c3636-b107-4e94-94dc-980814f8f938/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 MgBeAl4O8 / P6_3mc (186) / materials id 554364](https://mdr.nims.go.jp/datasets/d2fd4646-a721-41e8-bf6e-aca34c1f2924)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   4</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  32</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 Mg Be Al O   1.0     5.6186472800000002    0.0000000000000000    0.0000000000000000    -2.8093236500000001    4.8658912799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.1848955900000000 Mg Be Al O   4   4  16  32Direct   0.0000000000000000  0.0000000000000000  0.8443742300000000   0.3333333300000000  0.6666666700000000  0.5946665900000000   0.6666666700000000  0.3333333300000000  0.0946665900000000   0.0000000000000000  0.0000000000000000  0.3443742300000000   0.6666666700000000  0.3333333300000000  0.2815500400000000   0.3333333300000000  0.6666666700000000  0.0455275100000000   0.6666666700000000  0.3333333300000000  0.5455275100000000   0.3333333300000000  0.6666666700000000  0.7815500399999999   0.1633956200000000  0.3267912500000000  0.1864876700000000   0.5013193400000000  0.4986806600000000  0.9376680600000000   0.0026386900000000  0.5013193400000000  0.4376680600000000   0.8366043800000000  0.1633956200000000  0.6864876700000000   0.0000000000000000  0.0000000000000000  0.0537289100000000   0.3333333300000000  0.6666666700000000  0.3128249400000000   0.8366043800000000  0.6732087500000000  0.6864876700000000   0.4986806600000000  0.5013193400000000  0.4376680600000000   0.3267912500000000  0.1633956200000000  0.6864876700000000   0.9973613099999999  0.4986806600000000  0.9376680600000000   0.5013193400000000  0.0026386900000000  0.9376680600000000   0.1633956200000000  0.8366043800000000  0.1864876700000000   0.0000000000000000  0.0000000000000000  0.5537289100000000   0.6666666700000000  0.3333333300000000  0.8128249400000001   0.4986806600000000  0.9973613099999999  0.4376680600000000   0.6732087500000000  0.8366043800000000  0.1864876700000000   0.3596963800000000  0.1798481900000000  0.5002432400000000   0.3680214900000000  0.1840107400000000  0.8785718300000001   0.1798481900000000  0.8201518100000000  0.0002432400000000   0.3333333300000000  0.6666666700000000  0.4905462800000000   0.8526082400000000  0.7052164900000000  0.1253209800000000   0.3333333300000000  0.6666666700000000  0.8786973700000000   0.0000000000000000  0.0000000000000000  0.7399612500000000   0.6666666700000000  0.3333333300000000  0.3786973700000000   0.5062984400000000  0.4937015600000000  0.7482959600000000   0.6403036200000001  0.8201518100000000  0.0002432400000000   0.6666666700000000  0.3333333300000000  0.6333597100000000   0.1840107400000000  0.8159892600000000  0.3785718300000000   0.8159892600000000  0.6319785099999999  0.8785718300000001   0.1473917600000000  0.8526082400000000  0.6253209800000000   0.1840107400000000  0.3680214900000000  0.3785718300000000   0.6319785099999999  0.8159892600000000  0.3785718300000000   0.5062984400000000  0.0125968800000000  0.7482959600000000   0.8159892600000000  0.1840107400000000  0.8785718300000001   0.1473917600000000  0.2947835100000000  0.6253209800000000   0.7052164900000000  0.8526082400000000  0.6253209800000000   0.2947835100000000  0.1473917600000000  0.1253209800000000   0.0125968800000000  0.5062984400000000  0.2482959600000000   0.4937015600000000  0.9874031200000000  0.2482959600000000   0.8201518100000000  0.1798481900000000  0.5002432400000000   0.6666666700000000  0.3333333300000000  0.9905462800000000   0.4937015600000000  0.5062984400000000  0.2482959600000000   0.8201518100000000  0.6403036200000001  0.5002432400000000   0.1798481900000000  0.3596963800000000  0.0002432400000000   0.3333333300000000  0.6666666700000000  0.1333597100000000   0.9874031200000000  0.4937015600000000  0.7482959600000000   0.8526082400000000  0.1473917600000000  0.1253209800000000   0.0000000000000000  0.0000000000000000  0.2399612500000000vasp-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