# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/04d73a76-f9ef-449f-bf85-d0a9075e5db0/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 MgO2 / Pa-3 (205) / materials id 2589](https://mdr.nims.go.jp/datasets/9effccb7-c743-42d8-bf2b-e934a8b0135b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </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   1.0     4.8441468499999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.8441468499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8441468499999996 O Mg   8   4Direct   0.9112858500000000  0.5887141499999999  0.4112858500000000   0.5887141499999999  0.4112858500000000  0.9112858500000000   0.4112858500000000  0.9112858500000000  0.5887141499999999   0.0887141500000000  0.0887141500000000  0.0887141500000000   0.9112858500000000  0.9112858500000000  0.9112858500000000   0.5887141499999999  0.0887141500000000  0.4112858500000000   0.4112858500000000  0.5887141499999999  0.0887141500000000   0.0887141500000000  0.4112858500000000  0.5887141499999999   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  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     4     4     4 0.000 0.000 0.000