# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3963bcf7-4f30-4363-b011-821bf4f02725/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 Ho2Ge2O7 / Fd-3m (227) / materials id 753692](https://mdr.nims.go.jp/datasets/53e11083-cba8-4c7d-96cc-f4f7291b628d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ho</c><c>    164.93000000</c><c>      9.00000000</c><c>  PAW_PBE Ho_3 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>    <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 Ho Ge O   1.0     9.8774702899999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8774702899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8774702899999998 Ho Ge O  16  16  56Direct   0.3750000000000000  0.8750000000000000  0.1250000000000000   0.3750000000000000  0.6250000000000000  0.3750000000000000   0.1250000000000000  0.8750000000000000  0.3750000000000000   0.6250000000000000  0.6250000000000000  0.6250000000000000   0.3750000000000000  0.3750000000000000  0.6250000000000000   0.3750000000000000  0.1250000000000000  0.8750000000000000   0.1250000000000000  0.3750000000000000  0.8750000000000000   0.6250000000000000  0.1250000000000000  0.1250000000000000   0.8750000000000000  0.8750000000000000  0.6250000000000000   0.8750000000000000  0.6250000000000000  0.8750000000000000   0.6250000000000000  0.8750000000000000  0.8750000000000000   0.1250000000000000  0.6250000000000000  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0.2500000000000000  0.4536924000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.0463076000000000   0.7500000000000000  0.5463076000000000  0.2500000000000000   0.7963076000000000  0.5000000000000000  0.5000000000000000   0.4536924000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.2036924000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7036924000000000   0.0000000000000000  0.5000000000000000  0.2963076000000000   0.0000000000000000  0.2963076000000000  0.5000000000000000   0.2036924000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000vasp-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     2 0.000 0.000 0.000