# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7cc5707c-c4d6-4476-b992-1b098fbce2a4/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 Bi4RuBr2 / C2/m (12) / materials id 541772](https://mdr.nims.go.jp/datasets/4908ca9f-c1d0-4b41-bd31-7511e170c4db)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     2 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>  16</c><c>Ru</c><c>    101.07000000</c><c>     14.00000000</c><c>  PAW_PBE Ru_pv 28Jan2005               </c></rc>    <rc><c>  32</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 = 312.063700     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 = 312.063700     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 Bi Ru Br   1.0    16.0011435900000016    0.0000000000000000    0.0230264900000000     0.0000000000000000    6.7131921800000001    0.0000000000000000    -7.0234151000000002    0.0000000000000000    8.1611337699999993 Bi Ru Br  16   4   8Direct   0.5572082500000000  0.0000000000000000  0.3673805900000000   0.4427917500000000  0.0000000000000000  0.6326194100000000   0.1659236200000000  0.5000000000000000  0.7251391700000001   0.8340763800000000  0.5000000000000000  0.2748608300000000   0.1761726800000000  0.0000000000000000  0.5747969800000000   0.8238273200000000  0.0000000000000000  0.4252030200000000   0.4158240000000000  0.5000000000000000  0.2192299100000000   0.5841760000000000  0.5000000000000000  0.7807700900000000   0.0572082500000000  0.5000000000000000  0.3673805900000000   0.9427917500000000  0.5000000000000000  0.6326194100000000   0.6659236200000000  0.0000000000000000  0.7251391700000001   0.3340763800000000  0.0000000000000000  0.2748608300000000   0.6761726800000001  0.5000000000000000  0.5747969800000000   0.3238273200000000  0.5000000000000000  0.4252030200000000   0.9158240000000000  0.0000000000000000  0.2192299100000000   0.0841760000000000  0.0000000000000000  0.7807700900000000   0.0000000000000000  0.7902251100000000  0.5000000000000000   0.0000000000000000  0.2097748900000000  0.5000000000000000   0.5000000000000000  0.2902251100000000  0.5000000000000000   0.5000000000000000  0.7097748900000000  0.5000000000000000   0.6120211000000000  0.5000000000000000  0.2458685000000000   0.3879789000000000  0.5000000000000000  0.7541315000000000   0.3227493200000000  0.0000000000000000  0.9383932100000000   0.6772506800000000  0.0000000000000000  0.0616067900000000   0.1120211000000000  0.0000000000000000  0.2458685000000000   0.8879789000000000  0.0000000000000000  0.7541315000000000   0.8227493200000000  0.5000000000000000  0.9383932100000000   0.1772506800000000  0.5000000000000000  0.0616067900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 312.063700     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     3     2 0.000 0.000 0.000