# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/841e54f4-0df0-4b56-8ecb-250dacd9e102/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 Si3(BiO3)4 / I-43d (220) / materials id 23331](https://mdr.nims.go.jp/datasets/875319d0-ef6f-4769-9ce7-1d8cf887efab)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  16</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </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 Si Bi O   1.0    10.2613205399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2613205399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2613205399999998 Si Bi O  12  16  48Direct   0.6250000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.8750000000000000  0.5000000000000000   0.8750000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.1250000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.3750000000000000   0.1250000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.3750000000000000  0.0000000000000000   0.3750000000000000  0.0000000000000000  0.2500000000000000   0.2500000000000000  0.6250000000000000  0.5000000000000000   0.5000000000000000  0.7500000000000000  0.8750000000000000   0.9192160000000000  0.4192160000000000  0.0807840000000000   0.0807840000000000  0.0807840000000000  0.0807840000000000   0.3307840000000000  0.3307840000000000  0.3307840000000000   0.1692160000000000  0.3307840000000000  0.6692160000000000   0.3307840000000000  0.6692160000000000  0.1692160000000000   0.5807840000000000  0.4192160000000000  0.9192160000000000   0.6692160000000000  0.1692160000000000  0.3307840000000000   0.4192160000000000  0.0807840000000000  0.9192160000000000   0.4192160000000000  0.9192160000000000  0.5807840000000000   0.5807840000000000  0.5807840000000000  0.5807840000000000   0.8307840000000000  0.8307840000000000  0.8307840000000000   0.6692160000000000  0.8307840000000000  0.1692160000000000   0.8307840000000000  0.1692160000000000  0.6692160000000000   0.0807840000000000  0.9192160000000000  0.4192160000000000   0.1692160000000000  0.6692160000000000  0.8307840000000000   0.9192160000000000  0.5807840000000000  0.4192160000000000   0.4389480400000000  0.1297944000000000  0.7110718499999999   0.6202056000000000  0.8110519600000000  0.9610718499999999   0.2889281500000000  0.0610519600000000  0.1297944000000000   0.9610718499999999  0.3797944000000000  0.6889480400000000   0.6297944000000000  0.2110718500000000  0.9389480400000000   0.6889480400000000  0.0389281500000000  0.1202056000000000   0.3797944000000000  0.3110519600000000  0.5389281500000001   0.3110519600000000  0.5389281500000001  0.3797944000000000   0.0610519600000000  0.1297944000000000  0.2889281500000000   0.6202056000000000  0.1889480400000000  0.5389281500000001   0.9389480400000000  0.3702056000000000  0.2889281500000000   0.1297944000000000  0.2889281500000000  0.0610519600000000   0.5389281500000001  0.6202056000000000  0.1889480400000000   0.8797944000000000  0.1889480400000000  0.4610718500000000   0.6889480400000000  0.9610718499999999  0.3797944000000000   0.5389281500000001  0.3797944000000000  0.3110519600000000   0.8110519600000000  0.9610718499999999  0.6202056000000000   0.8702056000000000  0.2110718500000000  0.0610519600000000   0.8702056000000000  0.7889281500000001  0.4389480400000000   0.4610718500000000  0.1202056000000000  0.3110519600000000   0.0610519600000000  0.8702056000000000  0.2110718500000000   0.7110718499999999  0.4389480400000000  0.1297944000000000   0.7110718499999999  0.5610519600000000  0.3702056000000000   0.7889281500000001  0.4389480400000000  0.8702056000000000   0.9389480400000000  0.6297944000000000  0.2110718500000000   0.1202056000000000  0.3110519600000000  0.4610718500000000   0.7889281500000001  0.5610519600000000  0.6297944000000000   0.4610718500000000  0.8797944000000000  0.1889480400000000   0.1297944000000000  0.7110718499999999  0.4389480400000000   0.1889480400000000  0.5389281500000001  0.6202056000000000   0.8797944000000000  0.8110519600000000  0.0389281500000000   0.8110519600000000  0.0389281500000000  0.8797944000000000   0.5610519600000000  0.6297944000000000  0.7889281500000001   0.1202056000000000  0.6889480400000000  0.0389281500000000   0.4389480400000000  0.8702056000000000  0.7889281500000001   0.6297944000000000  0.7889281500000001  0.5610519600000000   0.0389281500000000  0.1202056000000000  0.6889480400000000   0.3797944000000000  0.6889480400000000  0.9610718499999999   0.1889480400000000  0.4610718500000000  0.8797944000000000   0.0389281500000000  0.8797944000000000  0.8110519600000000   0.3110519600000000  0.4610718500000000  0.1202056000000000   0.3702056000000000  0.7110718499999999  0.5610519600000000   0.3702056000000000  0.2889281500000000  0.9389480400000000   0.9610718499999999  0.6202056000000000  0.8110519600000000   0.5610519600000000  0.3702056000000000  0.7110718499999999   0.2110718500000000  0.9389480400000000  0.6297944000000000   0.2110718500000000  0.0610519600000000  0.8702056000000000   0.2889281500000000  0.9389480400000000  0.3702056000000000vasp-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