# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/540955c9-4910-4d8b-9074-005ccbfc4753/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 KBiF6 / Ia-3 (206) / materials id 504669](https://mdr.nims.go.jp/datasets/96a4e6a9-dbd5-47d4-9b94-1684dabb5efa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  48</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 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 Bi F   1.0    10.4754283699999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4754283699999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4754283699999995 K Bi F   8   8  48Direct   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0597912900000000  0.6112979800000000  0.3528573500000000   0.1112979800000000  0.8528573500000000  0.5597912899999999   0.3528573500000000  0.0597912900000000  0.6112979800000000   0.3887020200000000  0.8528573500000000  0.4402087100000000   0.6471426499999999  0.4402087100000000  0.6112979800000000   0.6112979800000000  0.6471426499999999  0.4402087100000000   0.1471426500000000  0.0597912900000000  0.3887020200000000   0.3528573500000000  0.9402087100000001  0.8887020200000000   0.3887020200000000  0.1471426500000000  0.0597912900000000   0.5597912899999999  0.8887020200000000  0.6471426499999999   0.4402087100000000  0.3887020200000000  0.8528573500000000   0.4402087100000000  0.6112979800000000  0.6471426499999999   0.4402087100000000  0.8887020200000000  0.1471426500000000   0.3887020200000000  0.6471426499999999  0.9402087100000001   0.1471426500000000  0.4402087100000000  0.8887020200000000   0.1112979800000000  0.6471426499999999  0.0597912900000000   0.8528573500000000  0.0597912900000000  0.8887020200000000   0.8887020200000000  0.8528573500000000  0.0597912900000000   0.3528573500000000  0.4402087100000000  0.1112979800000000   0.1471426500000000  0.5597912899999999  0.6112979800000000   0.1112979800000000  0.3528573500000000  0.4402087100000000   0.9402087100000001  0.6112979800000000  0.8528573500000000   0.0597912900000000  0.1112979800000000  0.6471426499999999   0.0597912900000000  0.8887020200000000  0.8528573500000000   0.5597912899999999  0.1112979800000000  0.8528573500000000   0.6112979800000000  0.3528573500000000  0.0597912900000000   0.8528573500000000  0.5597912899999999  0.1112979800000000   0.8887020200000000  0.3528573500000000  0.9402087100000001   0.1471426500000000  0.9402087100000001  0.1112979800000000   0.1112979800000000  0.1471426500000000  0.9402087100000001   0.6471426499999999  0.5597912899999999  0.8887020200000000   0.8528573500000000  0.4402087100000000  0.3887020200000000   0.8887020200000000  0.6471426499999999  0.5597912899999999   0.0597912900000000  0.3887020200000000  0.1471426500000000   0.9402087100000001  0.8887020200000000  0.3528573500000000   0.9402087100000001  0.1112979800000000  0.1471426500000000   0.9402087100000001  0.3887020200000000  0.6471426499999999   0.8887020200000000  0.1471426500000000  0.4402087100000000   0.6471426499999999  0.9402087100000001  0.3887020200000000   0.6112979800000000  0.1471426500000000  0.5597912899999999   0.3528573500000000  0.5597912899999999  0.3887020200000000   0.3887020200000000  0.3528573500000000  0.5597912899999999   0.8528573500000000  0.9402087100000001  0.6112979800000000   0.6471426499999999  0.0597912900000000  0.1112979800000000   0.6112979800000000  0.8528573500000000  0.9402087100000001   0.4402087100000000  0.1112979800000000  0.3528573500000000   0.5597912899999999  0.6112979800000000  0.1471426500000000   0.5597912899999999  0.3887020200000000  0.3528573500000000vasp-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     2     2 0.000 0.000 0.000