# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c1e1ea3a-f6c0-4670-9e5e-db29fa9cffae/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 BiBr / C2/m (12) / materials id 568758](https://mdr.nims.go.jp/datasets/f6573bd7-51ca-4736-9db3-1bd0e4f57052)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>  64</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </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 Bi Br   1.0    13.6125274699999999    0.0000000000000000    0.1331275800000000     0.0000000000000000    4.2208765200000000    0.0000000000000000    -6.3403299000000004    0.0000000000000000   19.1192085600000006 Bi Br  16  16Direct   0.6690447600000000  0.5000000000000000  0.4931759800000000   0.3309552400000000  0.5000000000000000  0.5068240200000000   0.6755410900000001  0.5000000000000000  0.0074802700000000   0.2001934900000000  0.0000000000000000  0.6494307500000001   0.7998065100000000  0.0000000000000000  0.3505692500000000   0.3244589100000000  0.5000000000000000  0.9925197300000000   0.5664602000000001  0.5000000000000000  0.8507792000000001   0.4335398000000000  0.5000000000000000  0.1492208000000000   0.1690447600000000  0.0000000000000000  0.4931759800000000   0.8309552400000000  0.0000000000000000  0.5068240200000000   0.1755410900000000  0.0000000000000000  0.0074802700000000   0.7001934900000000  0.5000000000000000  0.6494307500000001   0.2998065100000000  0.5000000000000000  0.3505692500000000   0.8244589099999999  0.0000000000000000  0.9925197300000000   0.0664602000000000  0.0000000000000000  0.8507792000000001   0.9335398000000000  0.0000000000000000  0.1492208000000000   0.6447102900000000  0.5000000000000000  0.3129073800000000   0.4409059600000000  0.0000000000000000  0.8824088400000000   0.9543432600000000  0.5000000000000000  0.3892263400000000   0.0456567400000000  0.5000000000000000  0.6107736600000000   0.5590940400000000  0.0000000000000000  0.1175911600000000   0.1861558700000000  0.5000000000000000  0.8119936200000000   0.8138441300000000  0.5000000000000000  0.1880063800000000   0.3552897100000000  0.5000000000000000  0.6870926200000000   0.1447102900000000  0.0000000000000000  0.3129073800000000   0.9409059600000000  0.5000000000000000  0.8824088400000000   0.4543432600000000  0.0000000000000000  0.3892263400000000   0.5456567400000000  0.0000000000000000  0.6107736600000000   0.0590940400000000  0.5000000000000000  0.1175911600000000   0.6861558700000000  0.0000000000000000  0.8119936200000000   0.3138441300000000  0.0000000000000000  0.1880063800000000   0.8552897100000000  0.0000000000000000  0.6870926200000000vasp-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     1 0.000 0.000 0.000