# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/11bb8f4f-b073-4040-8c4b-d7857a951d32/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 CaZn(GeO3)2 / C2/c (15) / materials id 12326](https://mdr.nims.go.jp/datasets/363d440b-4260-40ed-ad04-1492f4b17ee1)

## 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>   8</c><c>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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 = 520.000000     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 Ca Zn Ge   1.0    10.1790730699999994    0.0000000000000000    0.0428503300000000     0.0000000000000000    8.9134139500000007    0.0000000000000000    -1.4319438000000000    0.0000000000000000    5.2370453200000000 O Ca Zn Ge  24   4   4   8Direct   0.1403008100000000  0.4686443200000000  0.5164050700000000   0.8596991899999999  0.4686443200000000  0.9835949300000000   0.8596991899999999  0.5313556800000000  0.4835949300000000   0.1403008100000000  0.5313556800000000  0.0164050700000000   0.1372396200000000  0.2354048600000000  0.1514487900000000   0.8627603800000000  0.2354048600000000  0.3485512100000000   0.8627603800000000  0.7645951400000000  0.8485512100000000   0.1372396200000000  0.7645951400000000  0.6514487900000000   0.3925655900000000  0.5934887000000000  0.8659840200000000   0.6074344100000000  0.5934887000000000  0.6340159800000000   0.6074344100000000  0.4065113000000000  0.1340159800000000   0.3925655900000000  0.4065113000000000  0.3659840200000000   0.6403008100000001  0.9686443200000000  0.5164050700000000   0.3596991900000000  0.9686443200000000  0.9835949300000000   0.3596991900000000  0.0313556800000000  0.4835949300000000   0.6403008100000001  0.0313556800000000  0.0164050700000000   0.6372396200000000  0.7354048600000000  0.1514487900000000   0.3627603800000000  0.7354048600000000  0.3485512100000000   0.3627603800000000  0.2645951400000000  0.8485512100000000   0.6372396200000000  0.2645951400000000  0.6514487900000000   0.8925655900000000  0.0934887000000000  0.8659840200000000   0.1074344100000000  0.0934887000000000  0.6340159800000000   0.1074344100000000  0.9065113000000000  0.1340159800000000   0.8925655900000000  0.9065113000000000  0.3659840200000000   0.0000000000000000  0.3054706900000000  0.7500000000000000   0.0000000000000000  0.6945293100000001  0.2500000000000000   0.5000000000000000  0.8054706899999999  0.7500000000000000   0.5000000000000000  0.1945293100000000  0.2500000000000000   0.0000000000000000  0.9082016300000000  0.7500000000000000   0.0000000000000000  0.0917983700000000  0.2500000000000000   0.5000000000000000  0.4082016300000000  0.7500000000000000   0.5000000000000000  0.5917983700000000  0.2500000000000000   0.2162375700000000  0.5994046700000000  0.7726385400000000   0.7837624300000000  0.5994046700000000  0.7273614600000000   0.7837624300000000  0.4005953300000000  0.2273614600000000   0.2162375700000000  0.4005953300000000  0.2726385400000000   0.7162375700000000  0.0994046700000000  0.7726385400000000   0.2837624300000000  0.0994046700000000  0.7273614600000000   0.2837624300000000  0.9005953300000000  0.2273614600000000   0.7162375700000000  0.9005953300000000  0.2726385400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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