# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d5dcdc75-20ed-4712-b89f-c1ac623bcf76/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 BaGeF6 / R-3m (166) / materials id 14006](https://mdr.nims.go.jp/datasets/d6e890a1-1feb-40e0-9a5b-c5cfd2d72bd1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   6</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 F Ge Ba   1.0     7.3488417300000002    0.0000000000000000    0.0000000000000000    -3.6744208700000001    6.3642836300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0950923899999996 F Ge Ba  18   3   3Direct   0.4383233600000000  0.2191616800000000  0.4867892500000000   0.7808383200000000  0.5616766399999999  0.4867892500000000   0.2191616800000000  0.4383233600000000  0.5132107500000000   0.5616766399999999  0.7808383200000000  0.5132107500000000   0.2191616800000000  0.7808383200000000  0.5132107500000000   0.7808383200000000  0.2191616800000000  0.4867892500000000   0.1049900200000000  0.5524950100000000  0.8201225800000000   0.4475049900000000  0.8950099800000000  0.8201225800000000   0.8858283500000000  0.7716566900000000  0.8465440800000000   0.2283433100000000  0.1141716500000000  0.8465440800000000   0.8858283500000000  0.1141716500000000  0.8465440800000000   0.4475049900000000  0.5524950100000000  0.8201225800000000   0.7716566900000000  0.8858283500000000  0.1534559200000000   0.1141716500000000  0.2283433100000000  0.1534559200000000   0.5524950100000000  0.1049900200000000  0.1798774200000000   0.8950099800000000  0.4475049900000000  0.1798774200000000   0.5524950100000000  0.4475049900000000  0.1798774200000000   0.1141716500000000  0.8858283500000000  0.1534559200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000vasp-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     3     3 0.000 0.000 0.000