# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b1a50164-8b84-4a6a-8feb-d9f2f363d3ee/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(O2F)2 / Pnma (62) / materials id 561437](https://mdr.nims.go.jp/datasets/90922fec-e871-4633-8bc8-cf90fcfc29f0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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>    <rc><c>  32</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 O F   1.0     9.0095422700000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5580094399999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.7689966500000001 Al Ge O F   8   4  16   8Direct   0.8689531000000000  0.0821051800000000  0.5935407200000000   0.6310469000000001  0.9178948200000000  0.0935407200000000   0.1310469000000000  0.5821051800000000  0.4064592800000000   0.1310469000000000  0.9178948200000000  0.4064592800000000   0.3689531000000000  0.4178948200000000  0.9064592800000000   0.6310469000000001  0.5821051800000000  0.0935407200000000   0.3689531000000000  0.0821051800000000  0.9064592800000000   0.8689531000000000  0.4178948200000000  0.5935407200000000   0.5600944999999999  0.2500000000000000  0.3997032800000000   0.4399055000000000  0.7500000000000000  0.6002967200000000   0.9399054999999999  0.7500000000000000  0.8997032800000000   0.0600945000000000  0.2500000000000000  0.1002967200000000   0.5085654800000000  0.0835365500000000  0.2057916300000000   0.7540520700000000  0.2500000000000000  0.4566815700000000   0.4914345200000000  0.9164634500000000  0.7942083700000000   0.9652800499999999  0.2500000000000000  0.7786053700000000   0.2459479300000000  0.7500000000000000  0.5433184300000000   0.5085654800000000  0.4164634500000000  0.2057916300000000   0.0085654800000000  0.0835365500000000  0.2942083700000000   0.7459479300000000  0.7500000000000000  0.9566815700000000   0.0085654800000000  0.4164634500000000  0.2942083700000000   0.0347199500000000  0.7500000000000000  0.2213946300000000   0.9914345200000000  0.9164634500000000  0.7057916300000000   0.5347199500000002  0.7500000000000000  0.2786053700000000   0.4652800500000000  0.2500000000000000  0.7213946300000000   0.9914345200000000  0.5835365500000000  0.7057916300000000   0.4914345200000000  0.5835365500000000  0.7942083700000000   0.2540520700000000  0.2500000000000000  0.0433184300000000   0.2506665400000000  0.9465423900000000  0.1027522400000000   0.2506665400000000  0.5534576099999999  0.1027522400000000   0.7506665400000000  0.5534576099999999  0.3972477600000000   0.2493334600000000  0.0534576100000000  0.6027522400000001   0.7493334600000000  0.0534576100000000  0.8972477599999999   0.7506665400000000  0.9465423900000000  0.3972477600000000   0.2493334600000000  0.4465423900000000  0.6027522400000001   0.7493334600000000  0.4465423900000000  0.8972477599999999vasp-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