# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/19eca8af-550f-43be-a449-80860b868481/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 MgIn2O4 / Imma (74) / materials id 676338](https://mdr.nims.go.jp/datasets/d0a98325-3469-49f9-9c13-47ae2e6fa336)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  32</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  64</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Mg In O   1.0     6.2448191900000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.3659836900000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.8588914400000007 Mg In O   4   8  16Direct   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.1317186600000000   0.0000000000000000  0.7500000000000000  0.3682813400000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2500000000000000  0.6317186600000000   0.5000000000000000  0.2500000000000000  0.8682813400000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5247294100000000  0.7428089900000000   0.5000000000000000  0.9752705900000000  0.7428089900000000   0.2637686000000000  0.7500000000000000  0.5119344500000000   0.7637686000000000  0.7500000000000000  0.9880655500000000   0.7362314000000000  0.7500000000000000  0.5119344500000000   0.2362314000000000  0.7500000000000000  0.9880655500000000   0.0000000000000000  0.5247294100000000  0.7571910100000000   0.0000000000000000  0.9752705900000000  0.7571910100000000   0.0000000000000000  0.0247294100000000  0.2428089900000000   0.0000000000000000  0.4752705900000000  0.2428089900000000   0.7637686000000000  0.2500000000000000  0.0119344500000000   0.2637686000000000  0.2500000000000000  0.4880655500000000   0.2362314000000000  0.2500000000000000  0.0119344500000000   0.7362314000000000  0.2500000000000000  0.4880655500000000   0.5000000000000000  0.0247294100000000  0.2571910100000000   0.5000000000000000  0.4752705900000000  0.2571910100000000vasp-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     3     3     2 0.000 0.000 0.000