# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/60697db0-6fe6-4776-b4bf-5a588c5de5fd/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 K2Zn(GeO3)2 / C222_1 (20) / materials id 560398](https://mdr.nims.go.jp/datasets/b9d8800d-c524-42a6-b431-d17fed5059f8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 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>  48</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 K Zn Ge O   1.0     6.4168616900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8195216799999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8476920600000000 K Zn Ge O   8   4   8  24Direct   0.1108182700000000  0.1734791900000000  0.0768808400000000   0.8891817300000000  0.1734791900000000  0.4231191600000000   0.8891817300000000  0.8265208100000000  0.5768808400000001   0.1108182700000000  0.8265208100000000  0.9231191599999999   0.6108182700000000  0.6734791900000000  0.0768808400000000   0.3891817300000000  0.6734791900000000  0.4231191600000000   0.3891817300000000  0.3265208100000000  0.5768808400000001   0.6108182700000000  0.3265208100000000  0.9231191599999999   0.0000000000000000  0.2009263600000000  0.7500000000000000   0.0000000000000000  0.7990736400000000  0.2500000000000000   0.5000000000000000  0.7009263600000000  0.7500000000000000   0.5000000000000000  0.2990736400000000  0.2500000000000000   0.3404620500000000  0.9903295800000000  0.6396394100000000   0.6595379500000000  0.9903295800000000  0.8603605900000000   0.6595379500000000  0.0096704200000000  0.1396394100000000   0.3404620500000000  0.0096704200000000  0.3603605900000000   0.8404620500000000  0.4903295800000000  0.6396394100000000   0.1595379500000000  0.4903295800000000  0.8603605900000000   0.1595379500000000  0.5096704200000000  0.1396394100000000   0.8404620500000000  0.5096704200000000  0.3603605900000000   0.2874944400000000  0.8222652000000000  0.6778460800000000   0.1199783300000000  0.9084814900000000  0.3821083500000000   0.1199783300000000  0.0915185100000000  0.6178916500000000   0.7125055600000000  0.1777348000000000  0.1778460800000000   0.4949250000000000  0.0000000000000000  0.5000000000000000   0.8800216700000000  0.0915185100000000  0.8821083500000000   0.0000000000000000  0.5747886400000000  0.7500000000000000   0.8800216700000000  0.9084814900000000  0.1178916500000000   0.5050750000000002  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.4252113600000000  0.2500000000000000   0.7125055600000000  0.8222652000000000  0.8221539200000000   0.2874944400000000  0.1777348000000000  0.3221539200000000   0.7874944400000000  0.3222652000000000  0.6778460800000000   0.6199783300000000  0.4084814900000000  0.3821083500000000   0.6199783300000000  0.5915185100000000  0.6178916500000000   0.2125055600000000  0.6777348000000001  0.1778460800000000   0.9949249999999999  0.5000000000000000  0.5000000000000000   0.3800216700000000  0.5915185100000000  0.8821083500000000   0.5000000000000000  0.0747886400000000  0.7500000000000000   0.3800216700000000  0.4084814900000000  0.1178916500000000   0.0050750000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.9252113600000000  0.2500000000000000   0.2125055600000000  0.3222652000000000  0.8221539200000000   0.7874944400000000  0.6777348000000001  0.3221539200000000vasp-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     3     2     2 0.000 0.000 0.000