# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4352f962-65d3-4644-b84a-ba4b0c7da181/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 Zn2B2PbO6 / Pccn (56) / materials id 560471](https://mdr.nims.go.jp/datasets/05c4a2c5-99bf-4c85-ba55-66cf47afd47d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>  24</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  12</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  72</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 Zn B Pb O   1.0     4.9820488999999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1573488600000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6422625699999998 Zn B Pb O   8   8   4  24Direct   0.1842112300000000  0.5008287700000000  0.8489275600000000   0.6842112300000001  0.0008287700000000  0.1510724400000000   0.3157887700000000  0.5008287700000000  0.3489275600000000   0.8157887699999999  0.4991712300000000  0.1510724400000000   0.3157887700000000  0.9991712300000000  0.8489275600000000   0.8157887699999999  0.0008287700000000  0.6510724400000000   0.6842112300000001  0.4991712300000000  0.6510724400000000   0.1842112300000000  0.9991712300000000  0.3489275600000000   0.6975954400000000  0.1028225100000000  0.4161617200000000   0.3024045600000000  0.6028225100000000  0.0838382800000000   0.3024045600000000  0.8971774900000000  0.5838382799999999   0.8024045600000000  0.1028225100000000  0.9161617200000000   0.1975954400000000  0.8971774900000000  0.0838382800000000   0.6975954400000000  0.3971774900000000  0.9161617200000000   0.8024045600000000  0.3971774900000000  0.4161617200000000   0.1975954400000000  0.6028225100000000  0.5838382799999999   0.2500000000000000  0.2500000000000000  0.5630430900000001   0.7500000000000000  0.7500000000000000  0.4369569100000000   0.2500000000000000  0.2500000000000000  0.0630430900000000   0.7500000000000000  0.7500000000000000  0.9369569100000000   0.6537836000000000  0.3754647700000000  0.5230073300000000   0.3462164000000000  0.6245352300000000  0.4769926700000000   0.3229098600000000  0.9451827400000000  0.1882123200000000   0.3229098600000000  0.5548172600000000  0.6882123200000000   0.3462164000000000  0.8754647700000000  0.9769926700000000   0.6770901400000000  0.0548172600000000  0.8117876800000000   0.8462164000000000  0.3754647700000000  0.0230073300000000   0.6770901400000000  0.4451827400000000  0.3117876800000000   0.5764909000000000  0.8749345500000000  0.5876428600000000   0.9235091000000000  0.8749345500000000  0.0876428600000000   0.6537836000000000  0.1245352300000000  0.0230073300000000   0.1537836000000000  0.8754647700000000  0.4769926700000000   0.1770901400000000  0.9451827400000000  0.6882123200000000   0.9235091000000000  0.6250654500000000  0.5876428600000000   0.1770901400000000  0.5548172600000000  0.1882123200000000   0.5764909000000000  0.6250654500000000  0.0876428600000000   0.0764909000000000  0.1250654500000000  0.9123571400000000   0.4235091000000000  0.3749345500000000  0.9123571400000000   0.1537836000000000  0.6245352300000000  0.9769926700000000   0.8229098600000000  0.0548172600000000  0.3117876800000000   0.0764909000000000  0.3749345500000000  0.4123571400000000   0.8462164000000000  0.1245352300000000  0.5230073300000000   0.8229098600000000  0.4451827400000000  0.8117876800000000   0.4235091000000000  0.1250654500000000  0.4123571400000000vasp-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     2     2 0.000 0.000 0.000