# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e5162840-0f64-41b8-9a5b-948a77fe3bf2/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 BiO2 / C2/c (15) / materials id 557993](https://mdr.nims.go.jp/datasets/1e359f12-b130-411a-b92b-24fe0b34de44)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  96</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Bi O   1.0    12.3065605500000004    0.0000000000000000   -0.1158454300000000     0.0000000000000000    5.2358205599999996    0.0000000000000000    -1.7750702100000000    0.0000000000000000    5.2858367399999997 Bi O   8  16Direct   0.0000000000000000  0.7401151200000000  0.7500000000000000   0.5000000000000000  0.7598848800000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.2401151200000000  0.7500000000000000   0.0000000000000000  0.2598848800000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.5940868100000001  0.9200282000000000  0.9853895700000000   0.8286302999999999  0.9395813600000000  0.3555842700000000   0.6713697000000001  0.5604186400000000  0.6444157300000000   0.6713697000000001  0.4395813600000000  0.1444157300000000   0.8286302999999999  0.0604186400000000  0.8555842700000000   0.5940868100000001  0.0799718000000000  0.4853895700000000   0.9059131900000000  0.4200282000000000  0.5146104300000001   0.9059131900000000  0.5799718000000000  0.0146104300000000   0.0940868100000000  0.4200282000000000  0.9853895700000000   0.3286303000000000  0.4395813600000000  0.3555842700000000   0.1713697000000000  0.0604186400000000  0.6444157300000000   0.1713697000000000  0.9395813600000000  0.1444157300000000   0.3286303000000000  0.5604186400000000  0.8555842700000000   0.0940868100000000  0.5799718000000000  0.4853895700000000   0.4059131900000000  0.9200282000000000  0.5146104300000001   0.4059131900000000  0.0799718000000000  0.0146104300000000vasp-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     4 0.000 0.000 0.000