# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4f2d9dee-cbbd-484b-b699-ce5ee7fdb08d/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 HfGeO4 / I4_1/a (88) / materials id 9755](https://mdr.nims.go.jp/datasets/bfe1d363-ff4c-4355-a8d4-9037ad11cdc3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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>  16</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell O Ge Hf   1.0     4.8421750899999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.8421750899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4359030900000000 O Ge Hf  16   4   4Direct   0.2692380900000000  0.6747247900000000  0.6669187000000000   0.3252752100000000  0.7692380900000000  0.9169187000000000   0.6747247900000000  0.2307619100000000  0.9169187000000000   0.7307619100000000  0.3252752100000000  0.6669187000000000   0.7692380900000000  0.6747247900000000  0.0830813000000000   0.8252752100000000  0.7692380900000000  0.8330813000000000   0.1747247900000000  0.2307619100000000  0.8330813000000000   0.2307619100000000  0.3252752100000000  0.0830813000000000   0.7692380900000000  0.1747247900000000  0.1669187000000000   0.8252752100000000  0.2692380900000000  0.4169187000000000   0.1747247900000000  0.7307619100000000  0.4169187000000000   0.2307619100000000  0.8252752100000000  0.1669187000000000   0.2692380900000000  0.1747247900000000  0.5830813000000000   0.3252752100000000  0.2692380900000000  0.3330813000000000   0.6747247900000000  0.7307619100000000  0.3330813000000000   0.7307619100000000  0.8252752100000000  0.5830813000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000vasp-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     4     2 0.000 0.000 0.000