# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/faa9b6e7-fef8-4eb6-9f1e-8d0af53d6cef/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 KLi6BiO6 / R-3m (166) / materials id 23582](https://mdr.nims.go.jp/datasets/99777ac9-6eb7-4d1d-9d32-cc25784d1ff7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   6</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 Li O K Bi   1.0     8.4293575399999998    0.0000000000000000    0.0000000000000000    -4.2146787600000000    7.3000377600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.3041312600000001 Li O K Bi  18  18   3   3Direct   0.6775208600000000  0.0108541900000000  0.6666666700000000   0.3333333300000000  0.3224791400000000  0.6666666700000000   0.0108541900000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.0108541900000000  0.6666666700000000   0.9891458100000000  0.3224791400000000  0.6666666700000000   0.3224791400000000  0.3333333300000000  0.3333333300000000   0.3441875300000000  0.3441875300000000  0.0000000000000000   0.0000000000000000  0.6558124700000000  0.0000000000000000   0.6775208600000000  0.6666666700000000  0.6666666700000000   0.0000000000000000  0.3441875300000000  0.0000000000000000   0.6558124700000000  0.6558124700000000  0.0000000000000000   0.9891458100000000  0.6666666700000000  0.6666666700000000   0.0108541900000000  0.6775208600000000  0.3333333300000000   0.6666666700000000  0.9891458100000000  0.3333333300000000   0.3441875300000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.6775208600000000  0.3333333300000000   0.3224791400000000  0.9891458100000000  0.3333333300000000   0.6558124700000000  0.0000000000000000  0.0000000000000000   0.4179672600000000  0.2089836300000000  0.4897634500000000   0.7910163700000000  0.2089836300000000  0.4897634500000000   0.2089836300000000  0.4179672600000000  0.5102365500000000   0.5820327400000000  0.7910163700000000  0.5102365500000000   0.2089836300000000  0.7910163700000000  0.5102365500000000   0.7910163700000000  0.5820327400000000  0.4897634500000000   0.0846339200000000  0.5423169700000000  0.8230967800000000   0.4576830300000000  0.5423169700000000  0.8230967800000000   0.8756503000000000  0.7513005900000000  0.8435698899999999   0.2486994100000000  0.1243497000000000  0.8435698899999999   0.8756503000000000  0.1243497000000000  0.8435698899999999   0.4576830300000000  0.9153660800000000  0.8230967800000000   0.7513005900000000  0.8756503000000000  0.1564301100000000   0.1243497000000000  0.8756503000000000  0.1564301100000000   0.5423169700000000  0.0846339200000000  0.1769032200000000   0.9153660800000000  0.4576830300000000  0.1769032200000000   0.5423169700000000  0.4576830300000000  0.1769032200000000   0.1243497000000000  0.2486994100000000  0.1564301100000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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