# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/caeb2a10-5ada-4a60-b705-3d26467df433/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 Bi3Se4Br / C2/m (12) / materials id 29857](https://mdr.nims.go.jp/datasets/f465b710-12ac-449c-affb-d9d987ad2416)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  36</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 281.170500     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 Se Br Bi   1.0    20.4641087900000009    0.0000000000000000   -0.2864344000000000     0.0000000000000000    4.0570216099999996    0.0000000000000000    -4.9463656699999996    0.0000000000000000   10.8690062699999999 Se Br Bi  16   4  12Direct   0.5821294699999999  0.0000000000000000  0.4903443200000000   0.9178705300000000  0.5000000000000000  0.5096556800000001   0.8084715500000000  0.5000000000000000  0.9764235900000000   0.6915284500000001  0.0000000000000000  0.0235764100000000   0.9246709600000000  0.0000000000000000  0.2751148900000000   0.5753290400000000  0.5000000000000000  0.7248851100000000   0.7446851200000000  0.0000000000000000  0.3545128600000000   0.7553148800000000  0.5000000000000000  0.6454871400000000   0.0821294700000000  0.5000000000000000  0.4903443200000000   0.4178705300000000  0.0000000000000000  0.5096556800000001   0.3084715500000000  0.0000000000000000  0.9764235900000000   0.1915284500000000  0.5000000000000000  0.0235764100000000   0.4246709600000000  0.5000000000000000  0.2751148900000000   0.0753290400000000  0.0000000000000000  0.7248851100000000   0.2446851200000000  0.5000000000000000  0.3545128600000000   0.2553148800000000  0.0000000000000000  0.6454871400000000   0.5437283100000000  0.0000000000000000  0.1651300500000000   0.9562716900000000  0.5000000000000000  0.8348699500000000   0.0437283100000000  0.5000000000000000  0.1651300500000000   0.4562716900000000  0.0000000000000000  0.8348699500000000   0.9104457100000000  0.0000000000000000  0.0353682300000000   0.5895542899999999  0.5000000000000000  0.9646317700000000   0.8236434000000000  0.5000000000000000  0.2584581000000000   0.6763566000000000  0.0000000000000000  0.7415419000000000   0.8518408399999999  0.0000000000000000  0.5898316900000000   0.6481591600000001  0.5000000000000000  0.4101683100000000   0.4104457100000000  0.5000000000000000  0.0353682300000000   0.0895542900000000  0.0000000000000000  0.9646317700000000   0.3236434000000000  0.0000000000000000  0.2584581000000000   0.1763566000000000  0.5000000000000000  0.7415419000000000   0.3518408400000000  0.5000000000000000  0.5898316900000000   0.1481591600000000  0.0000000000000000  0.4101683100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 281.170500     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     1     5     2 0.000 0.000 0.000