# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/be4d5357-0386-4d88-88fc-e6a91b40a7c2/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 Al2Ge(HO3)2 / C2/c (15) / materials id 643346](https://mdr.nims.go.jp/datasets/72000632-87cf-48b8-8087-0217af374852)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</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 = 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 Al Ge H O   1.0     5.2904466499999998    0.0000000000000000    0.0421963200000000     0.0000000000000000    8.4636304100000004    0.0000000000000000    -1.9141213900000000    0.0000000000000000    8.7640216500000001 Al Ge H O   8   4   8  24Direct   0.5788386599999999  0.8651394299999999  0.9139043800000000   0.4211613400000000  0.8651394299999999  0.5860956200000000   0.9211613400000001  0.6348605700000001  0.0860956200000000   0.0788386600000000  0.6348605700000001  0.4139043800000000   0.0788386600000000  0.3651394300000000  0.9139043800000000   0.9211613400000001  0.3651394300000000  0.5860956200000000   0.4211613400000000  0.1348605700000000  0.0860956200000000   0.5788386599999999  0.1348605700000000  0.4139043800000000   0.0000000000000000  0.7204901200000000  0.7500000000000000   0.5000000000000000  0.7795098800000000  0.2500000000000000   0.5000000000000000  0.2204901200000000  0.7500000000000000   0.0000000000000000  0.2795098800000000  0.2500000000000000   0.4236778400000000  0.5985417600000000  0.9522823600000000   0.5763221599999999  0.5985417600000000  0.5477176400000000   0.0763221600000000  0.9014582400000000  0.0477176400000000   0.9236778400000000  0.9014582400000000  0.4522823600000000   0.9236778400000000  0.0985417600000000  0.9522823600000000   0.0763221600000000  0.0985417600000000  0.5477176400000000   0.5763221599999999  0.4014582400000000  0.0477176400000000   0.4236778400000000  0.4014582400000000  0.4522823600000000   0.9267644200000000  0.5904600799999999  0.5898039900000001   0.0732355800000000  0.5904600799999999  0.9101960099999999   0.5732355800000000  0.9095399200000001  0.4101960100000000   0.4267644200000000  0.9095399200000001  0.0898039900000000   0.7278994999999999  0.8442649400000000  0.7366362799999999   0.7721005000000000  0.3442649400000000  0.7633637200000000   0.7721005000000000  0.6557350600000000  0.2633637200000000   0.7278994999999999  0.1557350600000000  0.2366362800000000   0.5920425100000000  0.6517459800000001  0.9622112000000000   0.4079574900000000  0.6517459800000001  0.5377888000000000   0.9079574900000000  0.8482540199999999  0.0377888000000000   0.0920425100000000  0.8482540199999999  0.4622112000000000   0.4267644200000000  0.0904600800000000  0.5898039900000001   0.5732355800000000  0.0904600800000000  0.9101960099999999   0.0732355800000000  0.4095399200000000  0.4101960100000000   0.9267644200000000  0.4095399200000000  0.0898039900000000   0.2278995000000000  0.3442649400000000  0.7366362799999999   0.2721005000000000  0.8442649400000000  0.7633637200000000   0.2721005000000000  0.1557350600000000  0.2633637200000000   0.2278995000000000  0.6557350600000000  0.2366362800000000   0.0920425100000000  0.1517459800000000  0.9622112000000000   0.9079574900000000  0.1517459800000000  0.5377888000000000   0.4079574900000000  0.3482540200000000  0.0377888000000000   0.5920425100000000  0.3482540200000000  0.4622112000000000vasp-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     4     2     2 0.000 0.000 0.000