# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/48f8cf3e-d3ad-493a-a39d-72fb7cbb9571/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 BiAsPbO5 / C2/m (12) / materials id 554493](https://mdr.nims.go.jp/datasets/42281d22-286e-40a1-ab3a-1f54153a087a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  16</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  16</c><c>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 06Sep2000                </c></rc>    <rc><c>  80</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 Bi As Pb O   1.0    13.2423575499999995    0.0000000000000000   -0.0300848100000000     0.0000000000000000    5.4967525200000003    0.0000000000000000    -2.6712258599999998    0.0000000000000000    6.5397114099999998 Bi As Pb O   4   4   4  20Direct   0.4857630800000000  0.5000000000000000  0.7431627100000000   0.0142369200000000  0.0000000000000000  0.2568372900000000   0.9857630800000000  0.0000000000000000  0.7431627100000000   0.5142369200000000  0.5000000000000000  0.2568372900000000   0.3381696800000000  0.0000000000000000  0.3511735700000000   0.1618303200000000  0.5000000000000000  0.6488264300000000   0.8381696800000000  0.5000000000000000  0.3511735700000000   0.6618303200000000  0.0000000000000000  0.6488264300000000   0.1616682300000000  0.5000000000000000  0.1233760700000000   0.3383317700000000  0.0000000000000000  0.8766239300000001   0.6616682300000001  0.0000000000000000  0.1233760700000000   0.8383317700000000  0.5000000000000000  0.8766239300000001   0.2972503200000000  0.5000000000000000  0.6907225900000000   0.3590210300000000  0.7504004900000000  0.2262233300000000   0.2027496800000000  0.0000000000000000  0.3092774100000000   0.4166885700000000  0.0000000000000000  0.6039743700000000   0.1409789700000000  0.2504004900000000  0.7737766699999999   0.3590210300000000  0.2495995100000000  0.2262233300000000   0.0000000000000000  0.2373217400000000  0.0000000000000000   0.5000000000000000  0.2626782600000000  0.0000000000000000   0.0833114300000000  0.5000000000000000  0.3960256300000000   0.1409789700000000  0.7495995100000000  0.7737766699999999   0.7972503200000001  0.0000000000000000  0.6907225900000000   0.8590210300000000  0.2504004900000000  0.2262233300000000   0.7027496799999999  0.5000000000000000  0.3092774100000000   0.9166885700000000  0.5000000000000000  0.6039743700000000   0.6409789699999999  0.7504004900000000  0.7737766699999999   0.8590210300000000  0.7495995100000000  0.2262233300000000   0.5000000000000000  0.7373217400000001  0.0000000000000000   0.0000000000000000  0.7626782599999999  0.0000000000000000   0.5833114300000000  0.0000000000000000  0.3960256300000000   0.6409789699999999  0.2495995100000000  0.7737766699999999vasp-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