# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fe9804f3-8670-48a0-8518-fc35d5d04fbf/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 Bi4RuI2 / I4/m (87) / materials id 541771](https://mdr.nims.go.jp/datasets/f18c35de-b1b8-4fed-80d2-6ae8821eb431)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 08Apr2002                  </c></rc>    <rc><c>   8</c><c>Ru</c><c>    101.07000000</c><c>     14.00000000</c><c>  PAW_PBE Ru_pv 28Jan2005               </c></rc>    <rc><c>  16</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 = 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 I   1.0    11.9221089700000000    0.0000000000000000    0.0000000000000000    -0.0000000000000000   11.9221089700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7184551199999998 Bi Ru I  16   4   8Direct   0.6669847300000000  0.4349929100000000  0.5000000000000000   0.0650070900000000  0.1669847300000000  0.0000000000000000   0.9349929100000000  0.8330152700000000  0.0000000000000000   0.3330152700000000  0.5650070899999999  0.5000000000000000   0.0858765300000000  0.8204210700000000  0.5000000000000000   0.6795789300000000  0.5858765300000000  0.0000000000000000   0.3204210700000000  0.4141234700000000  0.0000000000000000   0.9141234700000000  0.1795789300000000  0.5000000000000000   0.1669847300000000  0.9349929100000000  0.0000000000000000   0.5650070899999999  0.6669847300000000  0.5000000000000000   0.4349929100000000  0.3330152700000000  0.5000000000000000   0.8330152700000000  0.0650070900000000  0.0000000000000000   0.5858765300000000  0.3204210700000000  0.0000000000000000   0.1795789300000000  0.0858765300000000  0.5000000000000000   0.8204210700000000  0.9141234700000000  0.5000000000000000   0.4141234700000000  0.6795789300000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7894983300000000   0.5000000000000000  0.5000000000000000  0.2105016700000000   0.0000000000000000  0.0000000000000000  0.2894983300000000   0.0000000000000000  0.0000000000000000  0.7105016700000000   0.8482766200000000  0.3803544700000000  0.0000000000000000   0.1196455300000000  0.3482766200000000  0.5000000000000000   0.8803544700000000  0.6517233800000000  0.5000000000000000   0.1517233800000000  0.6196455300000000  0.0000000000000000   0.3482766200000000  0.8803544700000000  0.5000000000000000   0.6196455300000000  0.8482766200000000  0.0000000000000000   0.3803544700000000  0.1517233800000000  0.0000000000000000   0.6517233800000000  0.1196455300000000  0.5000000000000000vasp-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     2     3 0.000 0.000 0.000