# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bf86e4c6-56ed-4b41-ad9a-e5c36f179c70/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 Si(Bi3O5)4 / I23 (197) / materials id 23492](https://mdr.nims.go.jp/datasets/1878388f-cf5c-4b6e-aaf8-c50590971835)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   2</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  24</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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 O Si Bi   1.0    10.0476944699999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0476944699999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0476944699999997 O Si Bi  40   2  24Direct   0.4045697500000000  0.4045697500000000  0.4045697500000000   0.0954302500000000  0.0954302500000000  0.9045697500000001   0.9045697500000001  0.0954302500000000  0.0954302500000000   0.0954302500000000  0.9045697500000001  0.0954302500000000   0.1997700000000000  0.1997700000000000  0.1997700000000000   0.3002300000000000  0.3002300000000000  0.6997700000000000   0.6997700000000000  0.3002300000000000  0.3002300000000000   0.3002300000000000  0.6997700000000000  0.3002300000000000   0.4894903700000000  0.1310836200000000  0.2578059800000000   0.9894903700000000  0.3689163800000000  0.2421940200000000   0.5105096300000000  0.8689163799999999  0.2578059800000000   0.8689163799999999  0.2578059800000000  0.5105096300000000   0.2421940200000000  0.9894903700000000  0.3689163800000000   0.0105096300000000  0.6310836200000001  0.2421940200000000   0.6310836200000001  0.2421940200000000  0.0105096300000000   0.2421940200000000  0.0105096300000000  0.6310836200000001   0.3689163800000000  0.2421940200000000  0.9894903700000000   0.2578059800000000  0.4894903700000000  0.1310836200000000   0.1310836200000000  0.2578059800000000  0.4894903700000000   0.2578059800000000  0.5105096300000000  0.8689163799999999   0.9045697500000001  0.9045697500000001  0.9045697500000001   0.5954302499999999  0.5954302499999999  0.4045697500000000   0.4045697500000000  0.5954302499999999  0.5954302499999999   0.5954302499999999  0.4045697500000000  0.5954302499999999   0.6997700000000000  0.6997700000000000  0.6997700000000000   0.8002300000000000  0.8002300000000000  0.1997700000000000   0.1997700000000000  0.8002300000000000  0.8002300000000000   0.8002300000000000  0.1997700000000000  0.8002300000000000   0.9894903700000000  0.6310836200000001  0.7578059800000000   0.4894903700000000  0.8689163799999999  0.7421940200000000   0.0105096300000000  0.3689163800000000  0.7578059800000000   0.3689163800000000  0.7578059800000000  0.0105096300000000   0.7421940200000000  0.4894903700000000  0.8689163799999999   0.5105096300000000  0.1310836200000000  0.7421940200000000   0.1310836200000000  0.7421940200000000  0.5105096300000000   0.7421940200000000  0.5105096300000000  0.1310836200000000   0.8689163799999999  0.7421940200000000  0.4894903700000000   0.7578059800000000  0.9894903700000000  0.6310836200000001   0.6310836200000001  0.7578059800000000  0.9894903700000000   0.7578059800000000  0.0105096300000000  0.3689163800000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0142552100000000  0.1748056500000000  0.3190736300000000   0.5142552100000000  0.3251943500000000  0.1809263700000000   0.4857447900000000  0.3251943500000000  0.8190736300000000   0.3251943500000000  0.8190736300000000  0.4857447900000000   0.1809263700000000  0.5142552100000000  0.3251943500000000   0.8190736300000000  0.4857447900000000  0.3251943500000000   0.1748056500000000  0.3190736300000000  0.0142552100000000   0.3190736300000000  0.0142552100000000  0.1748056500000000   0.3251943500000000  0.1809263700000000  0.5142552100000000   0.6809263700000000  0.9857447900000000  0.1748056500000000   0.1748056500000000  0.6809263700000000  0.9857447900000000   0.9857447900000000  0.1748056500000000  0.6809263700000000   0.5142552100000000  0.6748056499999999  0.8190736300000000   0.0142552100000000  0.8251943500000000  0.6809263700000000   0.9857447900000000  0.8251943500000000  0.3190736300000000   0.8251943500000000  0.3190736300000000  0.9857447900000000   0.6809263700000000  0.0142552100000000  0.8251943500000000   0.3190736300000000  0.9857447900000000  0.8251943500000000   0.6748056499999999  0.8190736300000000  0.5142552100000000   0.8190736300000000  0.5142552100000000  0.6748056499999999   0.8251943500000000  0.6809263700000000  0.0142552100000000   0.1809263700000000  0.4857447900000000  0.6748056499999999   0.6748056499999999  0.1809263700000000  0.4857447900000000   0.4857447900000000  0.6748056499999999  0.1809263700000000vasp-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