# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5627b40b-98e9-452b-ad06-403bd2a5af99/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 Mg2Al4Si5O18 / Cccm (66) / materials id 6174](https://mdr.nims.go.jp/datasets/c47ecffb-1a0f-4308-86c6-79474f1f1859)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  20</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 O Mg Al Si   1.0     9.7589900699999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   17.1554773400000009    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4005195199999996 O Mg Al Si  72   8  16  20Direct   0.9163494900000000  0.5628647200000000  0.3488854000000000   0.8114022500000000  0.6735032500000000  0.8580614700000000   0.3114022500000000  0.8264967500000000  0.3580614700000000   0.1885977500000000  0.6735032500000000  0.3580614700000000   0.0798829400000000  0.8350537200000000  0.5000000000000000   0.4201170600000000  0.6649462800000000  0.5000000000000000   0.5798829400000001  0.6649462800000000  0.0000000000000000   0.9201170600000000  0.8350537200000000  0.0000000000000000   0.2493934800000000  0.9567628900000000  0.5000000000000000   0.2506065200000000  0.5432371100000000  0.5000000000000000   0.7493934799999999  0.5432371100000000  0.0000000000000000   0.7506065200000001  0.9567628900000000 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0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.2618160100000000  0.3645883600000000  0.0000000000000000   0.2381839900000000  0.1354116400000000  0.0000000000000000   0.7618160100000000  0.1354116400000000  0.5000000000000000   0.7381839900000000  0.3645883600000000  0.5000000000000000vasp-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     1     2 0.000 0.000 0.000