# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a91dcc38-567b-4cc9-992e-e489da8ed34c/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 B6O / R-3m (166) / materials id 1346](https://mdr.nims.go.jp/datasets/72abdbb0-96c6-417d-b14c-16690418e9a0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   6</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 B O   1.0     5.3699825499999996    0.0000000000000000    0.0000000000000000    -2.6849912800000002    4.6505413100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.2628369199999998 B O  36   6Direct   0.4912977500000000  0.5087022500000000  0.3070171800000000   0.4912977500000000  0.9825955000000000  0.3070171800000000   0.0174045000000000  0.5087022500000000  0.3070171800000000   0.6492621700000001  0.8246310800000000  0.0263161500000000   0.1753689200000000  0.8246310800000000  0.0263161500000000   0.1753689200000000  0.3507378300000000  0.0263161500000000   0.4436946800000000  0.5563053200000000  0.5541963100000000   0.4436946800000000  0.8873893700000000  0.5541963100000000   0.1126106300000000  0.5563053200000000  0.5541963100000000   0.5540560299999999  0.7770280200000000  0.7791370300000000   0.2229719800000000  0.7770280200000000  0.7791370300000000   0.2229719800000000  0.4459439700000000  0.7791370300000000   0.1579644200000000  0.8420355800000000  0.6403505199999999   0.1579644200000000  0.3159288300000000  0.6403505199999999   0.6840711700000000  0.8420355800000000  0.6403505199999999   0.3159288300000000  0.1579644200000000  0.3596494800000000   0.8420355800000000  0.1579644200000000  0.3596494800000000   0.8420355800000000  0.6840711700000000  0.3596494800000000   0.1103613500000000  0.8896386500000000  0.8875296400000000   0.1103613500000000  0.2207227000000000  0.8875296400000000   0.7792773000000000  0.8896386500000000  0.8875296400000000   0.2207227000000000  0.1103613500000000  0.1124703600000000   0.8896386500000000  0.1103613500000000  0.1124703600000000   0.8896386500000000  0.7792773000000000  0.1124703600000000   0.8246310800000000  0.1753689200000000  0.9736838500000000   0.8246310800000000  0.6492621700000001  0.9736838500000000   0.3507378300000000  0.1753689200000000  0.9736838500000000   0.9825955000000000  0.4912977500000000  0.6929828200000000   0.5087022500000000  0.4912977500000000  0.6929828200000000   0.5087022500000000  0.0174045000000000  0.6929828200000000   0.7770280200000000  0.2229719800000000  0.2208629700000000   0.7770280200000000  0.5540560299999999  0.2208629700000000   0.4459439700000000  0.2229719800000000  0.2208629700000000   0.8873893700000000  0.4436946800000000  0.4458036900000000   0.5563053200000000  0.4436946800000000  0.4458036900000000   0.5563053200000000  0.1126106300000000  0.4458036900000000   0.3333333300000000  0.6666666700000000  0.0448083400000000   0.3333333300000000  0.6666666700000000  0.2885249900000000   0.0000000000000000  0.0000000000000000  0.3781416700000000   0.0000000000000000  0.0000000000000000  0.6218583300000000   0.6666666700000000  0.3333333300000000  0.7114750100000000   0.6666666700000000  0.3333333300000000  0.9551916600000000vasp-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     4     4     2 0.000 0.000 0.000