# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c282854a-9339-4069-9344-03f91829eab8/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 Mg14Si5O24 / Pbam (55) / materials id 28663](https://mdr.nims.go.jp/datasets/54e7cb46-f71b-4b92-af69-e31ad407128c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  28</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  10</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 Si   1.0    10.0859270399999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.2320207199999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.8883935999999997 O Mg Si  48  28  10Direct   0.2470617700000000  0.2618041100000000  0.7188300500000000   0.7529382300000000  0.7381958900000001  0.7188300500000000   0.7470617700000000  0.2381958900000000  0.2811699500000000   0.2529382300000000  0.7618041100000000  0.2811699500000000   0.7529382300000000  0.7381958900000001  0.2811699500000000   0.2470617700000000  0.2618041100000000  0.2811699500000000   0.2529382300000000  0.7618041100000000  0.7188300500000000   0.7470617700000000  0.2381958900000000  0.7188300500000000   0.0750552300000000  0.9262907200000000  0.7846293700000000   0.9249447700000000  0.0737092800000000  0.7846293700000000   0.5750552300000000  0.5737092800000000  0.2153706300000000   0.4249447700000000  0.4262907200000000  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0.5021135900000000  0.8753369300000000  0.0000000000000000   0.9978864100000000  0.3753369300000000  0.0000000000000000   0.0021135900000000  0.6246630700000000  0.0000000000000000   0.6737650600000000  0.1884773000000000  0.5000000000000000   0.3262349400000000  0.8115227000000000  0.5000000000000000   0.1737650600000000  0.3115227000000000  0.5000000000000000   0.8262349400000000  0.6884773000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     3 0.000 0.000 0.000