# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d3bb6168-ae76-4222-96c7-16fbdef6cea0/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 BaBiBO4 / Pnma (62) / materials id 559186](https://mdr.nims.go.jp/datasets/e9c2c8c7-9960-4a79-8f7f-54cee20b6afb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  64</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 Ba Bi B O   1.0     8.5494008699999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.1342758899999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6895494699999993 Ba Bi B O   4   4   4  16Direct   0.0069034000000000  0.2500000000000000  0.8172297800000000   0.4930966000000000  0.7500000000000000  0.3172297800000000   0.9930966000000000  0.7500000000000000  0.1827702200000000   0.5069034000000000  0.2500000000000000  0.6827702200000000   0.3090845500000000  0.7500000000000000  0.9375309600000000   0.6909154500000000  0.2500000000000000  0.0624690400000000   0.1909154500000000  0.2500000000000000  0.4375309600000000   0.8090845500000000  0.7500000000000000  0.5624690400000000   0.1997098900000000  0.7500000000000000  0.5590924100000000   0.8002901099999999  0.2500000000000000  0.4409075900000000   0.3002901100000000  0.2500000000000000  0.0590924100000000   0.6997098900000001  0.7500000000000000  0.9409075900000000   0.7061974400000000  0.9874214100000001  0.8747045700000000   0.8151837100000000  0.2500000000000000  0.5844669100000000   0.7938025600000000  0.0125785900000000  0.3747045700000000   0.7061974400000000  0.5125785899999999  0.8747045700000000   0.7938025600000000  0.4874214100000000  0.3747045700000000   0.5729888100000000  0.7500000000000000  0.5861541500000000   0.6848162900000000  0.7500000000000000  0.0844669100000000   0.1848162900000000  0.7500000000000000  0.4155330900000000   0.2938025600000000  0.0125785900000000  0.1252954300000000   0.2061974400000000  0.5125785899999999  0.6252954300000000   0.0729888100000000  0.7500000000000000  0.9138458500000000   0.9270111900000000  0.2500000000000000  0.0861541500000000   0.2061974400000000  0.9874214100000001  0.6252954300000000   0.4270111900000000  0.2500000000000000  0.4138458500000000   0.2938025600000000  0.4874214100000000  0.1252954300000000   0.3151837100000000  0.2500000000000000  0.9155330900000000vasp-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     2 0.000 0.000 0.000