# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b25c734b-a647-45d6-82a7-57750a8c01a5/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 Zn2BiPO6 / Pnma (62) / materials id 554906](https://mdr.nims.go.jp/datasets/f73fde78-a7ed-40e7-8813-666ba177085e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>   8</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</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 Bi P O   1.0    11.8940191100000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.2777372299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8223238600000000 Zn Bi P O   8   4   4  24Direct   0.9087128300000000  0.2500000000000000  0.7019950100000000   0.5912871700000000  0.7500000000000000  0.2019950100000000   0.6026129400000000  0.7500000000000000  0.8063520800000000   0.0912871700000000  0.7500000000000000  0.2980049900000000   0.4087128300000000  0.2500000000000000  0.7980049900000000   0.3973870600000000  0.2500000000000000  0.1936479200000000   0.1026129400000000  0.7500000000000000  0.6936479200000000   0.8973870600000000  0.2500000000000000  0.3063520800000000   0.8995141000000000  0.7500000000000000  0.9844489100000000   0.3995141000000000  0.7500000000000000  0.5155510900000000   0.6004859000000000  0.2500000000000000  0.4844489100000000   0.1004859000000000  0.2500000000000000  0.0155510900000000   0.3011332800000000  0.7500000000000000  0.9704277300000000   0.6988667200000001  0.2500000000000000  0.0295722700000000   0.8011332799999999  0.7500000000000000  0.5295722700000001   0.1988667200000000  0.2500000000000000  0.4704277300000000   0.4929050800000000  0.0025837200000000  0.3264040100000000   0.3733120400000000  0.9952760200000000  0.9926339100000000   0.9929050800000000  0.4974162800000000  0.1735959900000000   0.2971374300000000  0.2500000000000000  0.5975402200000000   0.6266879599999999  0.0047239800000000  0.0073660900000000   0.8733120400000001  0.9952760200000000  0.5073660900000000   0.1266879600000000  0.0047239800000000  0.4926339100000000   0.2417722900000000  0.2500000000000000  0.2835957100000000   0.7028625700000000  0.7500000000000000  0.4024597800000000   0.6266879599999999  0.4952760200000000  0.0073660900000000   0.9929050800000000  0.0025837200000000  0.1735959900000000   0.0070949200000000  0.9974162800000000  0.8264040100000000   0.1266879600000000  0.4952760200000000  0.4926339100000000   0.8733120400000001  0.5047239800000001  0.5073660900000000   0.7417722900000000  0.2500000000000000  0.2164042900000000   0.4929050800000000  0.4974162800000000  0.3264040100000000   0.0070949200000000  0.5025837200000001  0.8264040100000000   0.5070949200000000  0.5025837200000001  0.6735959899999999   0.5070949200000000  0.9974162800000000  0.6735959899999999   0.2028625700000000  0.7500000000000000  0.0975402200000000   0.2582277100000000  0.7500000000000000  0.7835957099999999   0.3733120400000000  0.5047239800000001  0.9926339100000000   0.7971374300000000  0.2500000000000000  0.9024597800000000   0.7582277100000000  0.7500000000000000  0.7164042900000001vasp-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     4     3 0.000 0.000 0.000