# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/294afe72-aa45-4b18-894f-954b1eafe131/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 MgGeO3 / C2/c (15) / materials id 4819](https://mdr.nims.go.jp/datasets/91c6ff68-4c9c-4715-bda1-7f06e2b30465)

## 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>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 Ge   1.0     9.6129492100000000    0.0000000000000000    0.0322421600000000     0.0000000000000000    8.9451956399999997    0.0000000000000000    -0.9815375100000000    0.0000000000000000    5.0830092499999999 O Mg Ge  24   8   8Direct   0.8614525300000000  0.4298429400000000  0.9018402100000000   0.1385474700000000  0.4298429400000000  0.5981597900000000   0.1385474700000000  0.5701570600000000  0.0981597900000000   0.8614525300000000  0.5701570600000000  0.4018402100000000   0.8825472400000000  0.2559037000000000  0.3825737500000000   0.1174527600000000  0.2559037000000000  0.1174262500000000   0.1174527600000000  0.7440963000000000  0.6174262500000001   0.8825472400000000  0.7440963000000000  0.8825737500000000   0.6152688900000001  0.5906213600000000  0.6310231800000000   0.3847311100000000  0.5906213600000000  0.8689768200000000   0.3847311100000000  0.4093786400000000  0.3689768200000000   0.6152688900000001  0.4093786400000000  0.1310231800000000   0.3614525300000000  0.9298429400000000  0.9018402100000000   0.6385474700000000  0.9298429400000000  0.5981597900000000   0.6385474700000000  0.0701570600000000  0.0981597900000000   0.3614525300000000  0.0701570600000000  0.4018402100000000   0.3825472400000000  0.7559037000000000  0.3825737500000000   0.6174527599999999  0.7559037000000000  0.1174262500000000   0.6174527599999999  0.2440963000000000  0.6174262500000001   0.3825472400000000  0.2440963000000000  0.8825737500000000   0.1152688900000000  0.0906213600000000  0.6310231800000000   0.8847311100000000  0.0906213600000000  0.8689768200000000   0.8847311100000000  0.9093786400000000  0.3689768200000000   0.1152688900000000  0.9093786400000000  0.1310231800000000   0.0000000000000000  0.9076798000000000  0.7500000000000000   0.0000000000000000  0.0923202000000000  0.2500000000000000   0.0000000000000000  0.2708908700000000  0.7500000000000000   0.0000000000000000  0.7291091300000000  0.2500000000000000   0.5000000000000000  0.4076798000000000  0.7500000000000000   0.5000000000000000  0.5923202000000001  0.2500000000000000   0.5000000000000000  0.7708908700000000  0.7500000000000000   0.5000000000000000  0.2291091300000000  0.2500000000000000   0.8000375500000000  0.5952696600000000  0.7104860200000001   0.1999624500000000  0.5952696600000000  0.7895139799999999   0.1999624500000000  0.4047303400000000  0.2895139800000000   0.8000375500000000  0.4047303400000000  0.2104860200000000   0.3000375500000000  0.0952696600000000  0.7104860200000001   0.6999624500000000  0.0952696600000000  0.7895139799999999   0.6999624500000000  0.9047303400000000  0.2895139800000000   0.3000375500000000  0.9047303400000000  0.2104860200000000vasp-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