# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c1cf3a03-3cb3-49af-9c7f-e8f35db794e5/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 Ba3NaBiO6 / R-3c (167) / materials id 556316](https://mdr.nims.go.jp/datasets/40280ada-5ea5-4449-be71-473878037bd9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   6</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   6</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  36</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 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 Ba Na Bi O   1.0    10.4028940900000002    0.0000000000000000    0.0000000000000000    -5.2014470399999997    9.0091705599999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.1679439200000008 Ba Na Bi O  18   6   6  36Direct   0.3148868600000000  0.9815535300000000  0.5833333300000000   0.6851131400000000  0.0184464700000000  0.4166666700000000   0.0184464700000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.3148868600000000  0.4166666700000000   0.9815535300000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.6851131400000000  0.5833333300000000   0.9815535300000000  0.3148868600000000  0.9166666700000000   0.3517798100000000  0.3517798100000000  0.7500000000000000   0.6851131400000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.6482201900000000  0.7500000000000000   0.6482201900000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.0184464700000000  0.9166666700000000   0.6482201900000000  0.6482201900000000  0.2500000000000000   0.0184464700000000  0.6851131400000000  0.0833333300000000   0.3517798100000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.9815535300000000  0.0833333300000000   0.3148868600000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.3517798100000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.3545315500000000  0.5108272000000000  0.5634645000000000   0.1562956500000000  0.6454684500000001  0.5634645000000000   0.5108272000000000  0.1562956500000000  0.4365355000000000   0.4891728000000000  0.8437043500000000  0.5634645000000000   0.9788017900000000  0.8229623200000000  0.6032021700000000   0.1770376800000000  0.1558394700000000  0.6032021700000000   0.6454684500000001  0.4891728000000000  0.4365355000000000   0.8437043500000000  0.3545315500000000  0.4365355000000000   0.1558394700000000  0.9788017900000000  0.3967978300000000   0.0211982100000000  0.1770376800000000  0.3967978300000000   0.8229623200000000  0.8441605300000000  0.3967978300000000   0.8441605300000000  0.0211982100000000  0.6032021700000000   0.0211982100000000  0.8441605300000000  0.8967978300000000   0.8229623200000000  0.9788017900000000  0.8967978300000000   0.1774938600000000  0.4896289800000000  0.7698688300000001   0.1558394700000000  0.1770376800000000  0.8967978300000000   0.6454684500000001  0.1562956500000000  0.9365355000000000   0.8437043500000000  0.4891728000000000  0.9365355000000000   0.3121351200000000  0.8225061400000000  0.7698688300000001   0.5103710200000000  0.6878648800000000  0.7698688300000001   0.8225061400000000  0.3121351200000000  0.7301311699999999   0.6878648800000000  0.5103710200000000  0.7301311699999999   0.4896289800000000  0.1774938600000000  0.7301311699999999   0.5108272000000000  0.3545315500000000  0.9365355000000000   0.6878648800000000  0.1774938600000000  0.2301311700000000   0.4896289800000000  0.3121351200000000  0.2301311700000000   0.8441605300000000  0.8229623200000000  0.1032021700000000   0.8225061400000000  0.5103710200000000  0.2301311700000000   0.3121351200000000  0.4896289800000000  0.2698688300000000   0.5103710200000000  0.8225061400000000  0.2698688300000000   0.9788017900000000  0.1558394700000000  0.1032021700000000   0.1770376800000000  0.0211982100000000  0.1032021700000000   0.4891728000000000  0.6454684500000001  0.0634645000000000   0.3545315500000000  0.8437043500000000  0.0634645000000000   0.1562956500000000  0.5108272000000000  0.0634645000000000   0.1774938600000000  0.6878648800000000  0.2698688300000000vasp-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