# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d4243d8b-856d-4dab-abf0-6944c0931fd2/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 Y2GeO5 / C2/c (15) / materials id 561441](https://mdr.nims.go.jp/datasets/66755746-e705-4f75-a664-68f365a43f90)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </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>  80</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 Y Ge O   1.0    14.8599083299999997    0.0000000000000000    0.0281802200000000     0.0000000000000000    6.7992831100000002    0.0000000000000000    -5.5120385199999999    0.0000000000000000    8.8077271100000001 Y Ge O  16   8  40Direct   0.6367462200000000  0.3700942900000000  0.8365536300000000   0.4655420200000000  0.2584649500000000  0.0366704800000000   0.6367462200000000  0.6299057100000001  0.3365536300000000   0.3632537800000000  0.6299057100000001  0.1634463700000000   0.3632537800000000  0.3700942900000000  0.6634463700000000   0.4655420200000000  0.7415350500000000  0.5366704799999999   0.5344579800000000  0.7415350500000000  0.9633295200000001   0.5344579800000000  0.2584649500000000  0.4633295200000000   0.1367462200000000  0.8700942899999999  0.8365536300000000   0.9655420200000000  0.7584649500000000  0.0366704800000000   0.1367462200000000  0.1299057100000000  0.3365536300000000   0.8632537800000000  0.1299057100000000  0.1634463700000000   0.8632537800000000  0.8700942899999999  0.6634463700000000   0.9655420200000000  0.2415350500000000  0.5366704799999999   0.0344579800000000  0.2415350500000000  0.9633295200000001   0.0344579800000000  0.7584649500000000  0.4633295200000000   0.1854228000000000  0.5947502200000000  0.3088263100000000   0.6854228000000000  0.9052497800000000  0.8088263099999999   0.3145772000000000  0.0947502200000000  0.1911736900000000   0.8145772000000000  0.4052497800000000  0.6911736900000001   0.6854228000000000  0.0947502200000000  0.3088263100000000   0.1854228000000000  0.4052497800000000  0.8088263099999999   0.8145772000000000  0.5947502200000000  0.1911736900000000   0.3145772000000000  0.9052497800000000  0.6911736900000001   0.4830766900000000  0.4023179500000000  0.6024011700000000   0.3843521500000000  0.7008664300000000  0.6783376400000001   0.6156478500000000  0.7008664300000000  0.8216623600000000   0.4166985800000000  0.0029204600000000  0.3665143300000000   0.6156478500000000  0.2991335700000000  0.3216623600000000   0.5169233100000000  0.4023179500000000  0.8975988300000000   0.3843521500000000  0.2991335700000000  0.1783376400000000   0.4830766900000000  0.5976820500000000  0.1024011700000000   0.7048683600000001  0.0741138400000000  0.9485777399999999   0.3047506700000000  0.6553682800000000  0.3249902500000000   0.0833014200000000  0.5029204600000000  0.1334856700000000   0.2951316400000000  0.0741138400000000  0.5514222600000001   0.9166985800000000  0.4970795400000000  0.8665143300000000   0.7048683600000001  0.9258861600000000  0.4485777400000000   0.6952493300000000  0.3446317200000000  0.6750097500000001   0.5169233100000000  0.5976820500000000  0.3975988300000000   0.2951316400000000  0.9258861600000000  0.0514222600000000   0.1952493300000000  0.1553682800000000  0.1750097500000000   0.5833014200000000  0.9970795400000000  0.6334856700000000   0.8047506700000000  0.8446317200000000  0.8249902500000000   0.9830766900000000  0.9023179500000000  0.6024011700000000   0.8843521500000000  0.2008664300000000  0.6783376400000001   0.1156478500000000  0.2008664300000000  0.8216623600000000   0.9166985800000000  0.5029204600000000  0.3665143300000000   0.1156478500000000  0.7991335700000000  0.3216623600000000   0.0169233100000000  0.9023179500000000  0.8975988300000000   0.8843521500000000  0.7991335700000000  0.1783376400000000   0.9830766900000000  0.0976820500000000  0.1024011700000000   0.2048683600000000  0.5741138400000000  0.9485777399999999   0.8047506700000000  0.1553682800000000  0.3249902500000000   0.5833014200000000  0.0029204600000000  0.1334856700000000   0.7951316400000000  0.5741138400000000  0.5514222600000001   0.4166985800000000  0.9970795400000000  0.8665143300000000   0.2048683600000000  0.4258861600000000  0.4485777400000000   0.1952493300000000  0.8446317200000000  0.6750097500000001   0.0169233100000000  0.0976820500000000  0.3975988300000000   0.7951316400000000  0.4258861600000000  0.0514222600000000   0.6952493300000000  0.6553682800000000  0.1750097500000000   0.0833014200000000  0.4970795400000000  0.6334856700000000   0.3047506700000000  0.3446317200000000  0.8249902500000000vasp-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     3     2 0.000 0.000 0.000