# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/08537b6d-f9a2-4b91-ae03-7c7ef23afafc/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 K4GeO4 / P2_1/c (14) / materials id 17015](https://mdr.nims.go.jp/datasets/ae8e65cb-7408-4121-8e47-4fee5af34c99)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     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>  64</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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>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 O K Ge   1.0    10.5051194100000007    0.0000000000000000   -0.0117985400000000     0.0000000000000000    6.5939090100000000    0.0000000000000000    -3.8745627200000001    0.0000000000000000    9.8214554599999992 O K Ge  16  16   4Direct   0.2233129500000000  0.9997176700000000  0.8390420199999999   0.9207749800000000  0.7414477100000000  0.5331383700000000   0.0792250200000000  0.2414477100000000  0.9668616300000000   0.3022312100000000  0.9693468400000000  0.1366256800000000   0.6977687900000000  0.4693468400000000  0.3633743200000000   0.6977687900000000  0.0306531600000000  0.8633743200000000   0.3022312100000000  0.5306531600000000  0.6366256800000001   0.3631428600000000  0.3359607500000000  0.0198796400000000   0.6368571400000000  0.8359607500000000  0.4801203600000000   0.6368571400000000  0.6640392500000001  0.9801203600000000   0.3631428600000000  0.1640392500000000  0.5198796400000000   0.2233129500000000  0.5002823300000000  0.3390420200000000   0.0792250200000000  0.2585522900000000  0.4668616300000000   0.7766870500000000  0.0002823300000000  0.1609579800000000   0.7766870500000000  0.4997176700000000  0.6609579800000001   0.9207749800000000  0.7585522900000000  0.0331383700000000   0.5710890500000000  0.8032114700000000  0.2022968400000000   0.5710890500000000  0.6967885300000001  0.7022968400000000   0.8374526799999999  0.3946671500000000  0.9148535400000000   0.0581638000000000  0.0906824600000000  0.1949038100000000   0.9418362000000000  0.5906824600000000  0.3050961900000000   0.9418362000000000  0.9093175400000000  0.8050961900000000   0.0581638000000000  0.4093175400000000  0.6949038100000000   0.3668306000000000  0.8317821200000000  0.3886971700000000   0.6331694000000000  0.3317821200000000  0.1113028300000000   0.6331694000000000  0.1682178800000000  0.6113028300000001   0.3668306000000000  0.6682178800000000  0.8886971700000000   0.8374526799999999  0.1053328500000000  0.4148535400000000   0.1625473200000000  0.6053328499999999  0.0851464600000000   0.1625473200000000  0.8946671500000000  0.5851464600000000   0.4289109500000000  0.3032114700000000  0.2977031600000000   0.4289109500000000  0.1967885300000000  0.7977031600000000   0.2418273600000000  0.3661863800000000  0.4911927200000000   0.7581726400000000  0.6338136200000000  0.5088072800000000   0.2418273600000000  0.1338136200000000  0.9911927200000000   0.7581726400000000  0.8661863800000000  0.0088072800000000vasp-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     3     2 0.000 0.000 0.000