# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0b100877-77e4-4773-8758-9feb71534e93/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 CaMgGeO4 / Pnma (62) / materials id 558362](https://mdr.nims.go.jp/datasets/79ed9532-0f2e-4c8a-9074-2a09e8b044ba)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </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>    <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 Ca Mg Ge O   1.0    11.2072270500000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.3674278199999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.0003072299999998 Ca Mg Ge O   4   4   4  16Direct   0.2745259800000000  0.2500000000000000  0.5102807800000000   0.7745259799999999  0.2500000000000000  0.9897192200000000   0.7254740200000001  0.7500000000000000  0.4897192200000000   0.2254740200000000  0.7500000000000000  0.0102807800000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0805741300000000  0.2500000000000000  0.0765248900000000   0.5805741300000000  0.2500000000000000  0.4234751100000000   0.4194258700000000  0.7500000000000000  0.5765248900000000   0.9194258700000000  0.7500000000000000  0.9234751100000000   0.6485887400000000  0.4692137800000000  0.2653934800000000   0.8514112600000000  0.5307862200000000  0.7653934800000000   0.5582472400000000  0.7500000000000000  0.7546759700000000   0.1485887400000000  0.0307862200000000  0.2346065200000000   0.1485887400000000  0.4692137800000000  0.2346065200000000   0.0800861600000000  0.2500000000000000  0.7275589300000000   0.8514112600000000  0.9692137800000000  0.7653934800000000   0.4199138400000000  0.7500000000000000  0.2275589300000000   0.0582472400000000  0.7500000000000000  0.7453240300000000   0.6485887400000000  0.0307862200000000  0.2653934800000000   0.3514112600000000  0.5307862200000000  0.7346065200000000   0.9199138400000000  0.7500000000000000  0.2724410700000000   0.5800861600000000  0.2500000000000000  0.7724410700000000   0.3514112600000000  0.9692137800000000  0.7346065200000000   0.4417527600000000  0.2500000000000000  0.2453240300000000   0.9417527600000000  0.2500000000000000  0.2546759700000000vasp-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     3     4 0.000 0.000 0.000