# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c4ed1321-4ef8-4e37-b860-76d67b7ba3a5/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 B / R-3m (166) / materials id 160](https://mdr.nims.go.jp/datasets/413a6b05-3687-41b8-9dd0-6312d82b6e7c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c> 144</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 414.198200     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   1.0     4.8786175399999996    0.0000000000000000    0.0000000000000000    -2.4393087699999998    4.2250067299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.5104310900000009 B  36Direct   0.8810421900000001  0.1189578100000000  0.1082863700000000   0.2379156300000000  0.1189578100000000  0.1082863700000000   0.8810421900000001  0.7620843700000000  0.1082863700000000   0.7856244800000000  0.5712489599999999  0.2250469600000000   0.7856244800000000  0.2143755200000000  0.2250469600000000   0.4287510400000000  0.2143755200000000  0.2250469600000000   0.4692953000000000  0.5307047000000000  0.3089958100000000   0.0614094100000000  0.5307047000000000  0.3089958100000000   0.4692953000000000  0.9385905900000000  0.3089958100000000   0.1973713700000000  0.3947427400000000  0.0243375300000000   0.1973713700000000  0.8026286300000001  0.0243375300000000   0.6052572600000000  0.8026286300000001  0.0243375300000000   0.5477088500000000  0.4522911500000000  0.4416197100000000   0.9045823000000000  0.4522911500000000  0.4416197100000000   0.5477088500000000  0.0954177000000000  0.4416197100000000   0.4522911500000000  0.9045823000000000  0.5583802900000000   0.4522911500000000  0.5477088500000000  0.5583802900000000   0.0954177000000000  0.5477088500000000  0.5583802900000000   0.1359619600000000  0.8640380400000001  0.6423291400000000   0.7280760700000000  0.8640380400000001  0.6423291400000000   0.1359619600000000  0.2719239300000000  0.6423291400000000   0.8640380400000001  0.7280760700000000  0.3576708600000000   0.8640380400000001  0.1359619600000000  0.3576708600000000   0.2719239300000000  0.1359619600000000  0.3576708600000000   0.2143755200000000  0.7856244800000000  0.7749530400000000   0.5712489599999999  0.7856244800000000  0.7749530400000000   0.2143755200000000  0.4287510400000000  0.7749530400000000   0.1189578100000000  0.2379156300000000  0.8917136300000000   0.1189578100000000  0.8810421900000001  0.8917136300000000   0.7620843700000000  0.8810421900000001  0.8917136300000000   0.8026286300000001  0.1973713700000000  0.9756624699999999   0.3947427400000000  0.1973713700000000  0.9756624699999999   0.8026286300000001  0.6052572600000000  0.9756624699999999   0.5307047000000000  0.0614094100000000  0.6910041900000000   0.5307047000000000  0.4692953000000000  0.6910041900000000   0.9385905900000000  0.4692953000000000  0.6910041900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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     5     5     2 0.000 0.000 0.000