# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/524020f3-3ae2-4dee-9949-5b2ac0a08b1e/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 NaBiF6 / R-3 (148) / materials id 27420](https://mdr.nims.go.jp/datasets/636c13ed-1604-481d-ab2e-4ac9c1804dc2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  72</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/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 Na Bi F   1.0     5.4462928699999997    0.0000002700000000    0.0000000000000000    -2.7231466599999998    4.7166278500000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.4258738799999993 Na Bi F   3   3  18Direct   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.9780783700000000  0.3504581500000000  0.2566945800000000   0.3723797800000000  0.0219216300000000  0.2566945800000000   0.6495418500000000  0.6276202200000001  0.2566945800000000   0.6885882999999999  0.9828751900000000  0.0766387600000000   0.2942868900000000  0.3114117000000000  0.0766387600000000   0.0171248100000000  0.7057131100000000  0.0766387600000000   0.6447450299999999  0.6837914800000000  0.5900279100000000   0.0390464500000000  0.3552549700000000  0.5900279100000000   0.3162085200000000  0.9609535500000000  0.5900279100000000   0.3552549700000000  0.3162085200000000  0.4099720900000000   0.9609535500000000  0.6447450299999999  0.4099720900000000   0.6837914800000000  0.0390464500000000  0.4099720900000000   0.3114117000000000  0.0171248100000000  0.9233612400000000   0.7057131100000000  0.6885882999999999  0.9233612400000000   0.9828751900000000  0.2942868900000000  0.9233612400000000   0.0219216300000000  0.6495418500000000  0.7433054200000000   0.6276202200000001  0.9780783700000000  0.7433054200000000   0.3504581500000000  0.3723797800000000  0.7433054200000000vasp-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     1 0.000 0.000 0.000