# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1efeb4b3-7a83-4239-ad33-d10f239b9114/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 BiI / C2/m (12) / materials id 568388](https://mdr.nims.go.jp/datasets/98a6a4dc-540c-46e3-97c5-98235ed318f8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     5     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>  64</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 228.341100     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 = 228.341100     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 I   1.0    14.5138665299999996    0.0000000000000000   -0.2830127200000000     0.0000000000000000    4.3577566000000001    0.0000000000000000    -3.0770004800000001    0.0000000000000000   10.1439720500000004 Bi I   8   8Direct   0.1750426400000000  0.0000000000000000  0.9843437000000000   0.3036855100000000  0.5000000000000000  0.7187062600000000   0.1963144900000000  0.0000000000000000  0.2812937400000000   0.3249573600000000  0.5000000000000000  0.0156563000000000   0.6750426400000000  0.5000000000000000  0.9843437000000000   0.8036855100000000  0.0000000000000000  0.7187062600000000   0.6963144900000000  0.5000000000000000  0.2812937400000000   0.8249573600000000  0.0000000000000000  0.0156563000000000   0.4627245100000000  0.0000000000000000  0.7849575200000000   0.0372754900000000  0.5000000000000000  0.2150424800000000   0.3545601800000000  0.5000000000000000  0.3823570500000000   0.1454398200000000  0.0000000000000000  0.6176429500000000   0.9627245100000000  0.5000000000000000  0.7849575200000000   0.5372754900000001  0.0000000000000000  0.2150424800000000   0.8545601800000000  0.0000000000000000  0.3823570500000000   0.6454398200000000  0.5000000000000000  0.6176429500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 228.341100     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