# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/95a02b5e-b497-45aa-bfa2-665f9b7bda3e/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 NaSr3BiO6 / R-3c (167) / materials id 555812](https://mdr.nims.go.jp/datasets/3df04efb-5b09-4088-9114-9f46757c519e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  18</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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 Na Sr Bi O   1.0     9.9298250299999999    0.0000000000000000    0.0000000000000000    -4.9649125099999996    8.5994807299999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.7527144200000002 Na Sr Bi O   6  18   6  36Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.9830008000000000  0.6666666700000000  0.4166666700000000   0.6666666700000000  0.6836658700000000  0.5833333300000000   0.3333333300000000  0.3163341300000000  0.4166666700000000   0.0169992000000000  0.3333333300000000  0.5833333300000000   0.6836658700000000  0.0169992000000000  0.4166666700000000   0.3163341300000000  0.9830008000000000  0.5833333300000000   0.6496674600000000  0.0000000000000000  0.7500000000000000   0.3333333300000000  0.0169992000000000  0.9166666700000000   0.0000000000000000  0.6496674600000000  0.7500000000000000   0.6836658700000000  0.6666666700000000  0.9166666700000000   0.3503325400000000  0.3503325400000000  0.7500000000000000   0.9830008000000000  0.3163341300000000  0.9166666700000000   0.3163341300000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.3503325400000000  0.2500000000000000   0.6666666700000000  0.9830008000000000  0.0833333300000000   0.3503325400000000  0.0000000000000000  0.2500000000000000   0.0169992000000000  0.6836658700000000  0.0833333300000000   0.6496674600000000  0.6496674600000000  0.2500000000000000   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   0.8414733599999999  0.0308268400000000  0.6034110900000000   0.9691731600000000  0.8106465300000000  0.6034110900000000   0.0308268400000000  0.1893534700000000  0.3965889100000000   0.8560201400000000  0.3641601800000000  0.4367444200000000   0.8106465300000000  0.8414733599999999  0.3965889100000000   0.1585266400000000  0.9691731600000000  0.3965889100000000   0.6358398199999999  0.4918599700000000  0.4367444200000000   0.5081400300000001  0.1439798600000000  0.4367444200000000   0.1439798600000000  0.6358398199999999  0.5632555800000000   0.1893534700000000  0.1585266400000000  0.6034110900000000   0.3641601800000000  0.5081400300000001  0.5632555800000000   0.4918599700000000  0.8560201400000000  0.5632555800000000   0.5081400300000001  0.3641601800000000  0.9367444200000000   0.6358398199999999  0.1439798600000000  0.9367444200000000   0.6974935099999999  0.5226868000000000  0.7299222400000001   0.5226868000000000  0.6974935099999999  0.7700777599999999   0.4773132000000000  0.1748067000000000  0.7299222400000001   0.8251933000000000  0.3025064900000000  0.7299222400000001   0.3025064900000000  0.8251933000000000  0.7700777599999999   0.1748067000000000  0.4773132000000000  0.7700777599999999   0.8106465300000000  0.9691731600000000  0.8965889100000000   0.8560201400000000  0.4918599700000000  0.9367444200000000   0.0308268400000000  0.8414733599999999  0.8965889100000000   0.1585266400000000  0.1893534700000000  0.8965889100000000   0.1748067000000000  0.6974935099999999  0.2700777600000000   0.3025064900000000  0.4773132000000000  0.2700777600000000   0.3641601800000000  0.8560201400000000  0.0632555800000000   0.1893534700000000  0.0308268400000000  0.1034110900000000   0.1439798600000000  0.5081400300000001  0.0632555800000000   0.4918599700000000  0.6358398199999999  0.0632555800000000   0.9691731600000000  0.1585266400000000  0.1034110900000000   0.8414733599999999  0.8106465300000000  0.1034110900000000   0.4773132000000000  0.3025064900000000  0.2299222400000000   0.5226868000000000  0.8251933000000000  0.2700777600000000   0.6974935099999999  0.1748067000000000  0.2299222400000000   0.8251933000000000  0.5226868000000000  0.2299222400000000vasp-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