# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/755f2f20-d0ab-425a-a224-72e0df255cfc/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 MgSiO3 / C2/c (15) / materials id 4321](https://mdr.nims.go.jp/datasets/f7b4a98e-ec3b-41a6-bb63-4f6fa7a8be41)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>  16</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>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     9.3999783200000007    0.0000000000000000    0.0640132300000000     0.0000000000000000    8.8359389600000000    0.0000000000000000    -1.0883940800000000    0.0000000000000000    4.8846930300000002 O Mg Si  24   8   8Direct   0.1461077700000000  0.4410837400000000  0.0808504100000000   0.8538922300000000  0.4410837400000000  0.4191495900000000   0.8538922300000000  0.5589162599999999  0.9191495900000000   0.1461077700000000  0.5589162599999999  0.5808504100000000   0.1209546100000000  0.2648711000000000  0.6317283600000000   0.8790453900000000  0.2648711000000000  0.8682716400000000   0.8790453900000000  0.7351289000000000  0.3682716400000000   0.1209546100000000  0.7351289000000000  0.1317283600000000   0.3788479400000000  0.5916155599999999  0.3594592800000000   0.6211520600000000  0.5916155599999999  0.1405407200000000   0.6211520600000000  0.4083844400000000  0.6405407200000000   0.3788479400000000  0.4083844400000000  0.8594592800000000   0.6461077700000000  0.9410837400000001  0.0808504100000000   0.3538922300000000  0.9410837400000001  0.4191495900000000   0.3538922300000000  0.0589162600000000  0.9191495900000000   0.6461077700000000  0.0589162600000000  0.5808504100000000   0.6209546100000001  0.7648711000000000  0.6317283600000000   0.3790453900000000  0.7648711000000000  0.8682716400000000   0.3790453900000000  0.2351289000000000  0.3682716400000000   0.6209546100000001  0.2351289000000000  0.1317283600000000   0.8788479400000000  0.0916155600000000  0.3594592800000000   0.1211520600000000  0.0916155600000000  0.1405407200000000   0.1211520600000000  0.9083844400000000  0.6405407200000000   0.8788479400000000  0.9083844400000000  0.8594592800000000   0.0000000000000000  0.9047044200000000  0.2500000000000000   0.0000000000000000  0.0952955800000000  0.7500000000000000   0.0000000000000000  0.2729284900000000  0.2500000000000000   0.0000000000000000  0.7270715100000000  0.7500000000000000   0.5000000000000000  0.4047044200000000  0.2500000000000000   0.5000000000000000  0.5952955799999999  0.7500000000000000   0.5000000000000000  0.7729284900000000  0.2500000000000000   0.5000000000000000  0.2270715100000000  0.7500000000000000   0.2016564300000000  0.5908977900000000  0.2863867500000000   0.7983435700000000  0.5908977900000000  0.2136132500000000   0.7983435700000000  0.4091022100000000  0.7136132500000000   0.2016564300000000  0.4091022100000000  0.7863867500000000   0.7016564300000000  0.0908977900000000  0.2863867500000000   0.2983435700000000  0.0908977900000000  0.2136132500000000   0.2983435700000000  0.9091022100000000  0.7136132500000000   0.7016564300000000  0.9091022100000000  0.7863867500000000vasp-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     2     4 0.000 0.000 0.000