# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ace2fc91-1931-42f9-9381-1b6662f03aaa/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 Zr3GeO8 / I-42m (121) / materials id 27888](https://mdr.nims.go.jp/datasets/93a7ed87-0e83-4d1e-a152-8a7463a1cce9)

## 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>  24</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>   8</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>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 Zr Ge O   1.0     5.0023717599999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.0023717599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4291583499999998 Zr Ge O   6   2  16Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8027771400000000  0.1972228600000000  0.6585909200000000   0.3027771400000000  0.3027771400000000  0.8414090800000000   0.6972228600000000  0.6972228600000000  0.8414090800000000   0.1972228600000000  0.8027771400000000  0.6585909200000000   0.7856617000000000  0.2143383000000000  0.9097263400000000   0.2856617000000000  0.2856617000000000  0.5902736600000000   0.7143383000000000  0.7143383000000000  0.5902736600000000   0.2143383000000000  0.7856617000000000  0.9097263400000000   0.3027771400000000  0.6972228600000000  0.1585909200000000   0.8027771400000000  0.8027771400000000  0.3414090800000000   0.1972228600000000  0.1972228600000000  0.3414090800000000   0.6972228600000000  0.3027771400000000  0.1585909200000000   0.2856617000000000  0.7143383000000000  0.4097263400000000   0.7856617000000000  0.7856617000000000  0.0902736600000000   0.2143383000000000  0.2143383000000000  0.0902736600000000   0.7143383000000000  0.2856617000000000  0.4097263400000000vasp-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