# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9560df50-2db0-4dd3-aab5-e81708af20bb/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 Sc2Ge2O7 / Fd-3m (227) / materials id 757450](https://mdr.nims.go.jp/datasets/ac50286f-ed55-4437-9c97-a6cc2c061d0e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Sc</c><c>     44.95600000</c><c>     11.00000000</c><c>  PAW_PBE Sc_sv 07Sep2000               </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>  56</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 Sc Ge O   1.0     9.6136002299999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.6136002299999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6136002299999994 Sc Ge O  16  16  56Direct   0.8750000000000000  0.8750000000000000  0.6250000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.8750000000000000  0.6250000000000000  0.8750000000000000   0.8750000000000000  0.3750000000000000  0.1250000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.6250000000000000  0.1250000000000000  0.1250000000000000   0.8750000000000000  0.1250000000000000  0.3750000000000000   0.3750000000000000  0.8750000000000000  0.1250000000000000   0.6250000000000000  0.3750000000000000  0.3750000000000000   0.1250000000000000  0.6250000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  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ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000