# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b84e0175-19d9-439e-9194-111f93c0e53f/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 RbVBr3 / P6_3cm (185) / materials id 29314](https://mdr.nims.go.jp/datasets/544c4484-da70-49fc-b622-99a7d9fe5c63)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>V </c><c>     50.94100000</c><c>     11.00000000</c><c>  PAW_PBE V_pv 07Sep2000                </c></rc>    <rc><c>  36</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 342.774900     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 V Br Rb   1.0    13.2375519900000000    0.0000000000000000    0.0000000000000000    -6.6187760000000004   11.4640563199999992    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.3626394800000003 V Br Rb   6  18   6Direct   0.0000000000000000  0.0000000000000000  0.9690917500000000   0.0000000000000000  0.0000000000000000  0.4690917500000000   0.3333333300000000  0.6666666700000000  0.9690531200000000   0.6666666700000000  0.3333333300000000  0.4690531200000000   0.3333333300000000  0.6666666700000000  0.4690531200000000   0.6666666700000000  0.3333333300000000  0.9690531200000000   0.6666677900000000  0.4986934200000000  0.2190554400000000   0.3333322100000000  0.5013065799999998  0.7190554400000000   0.1679743700000000  0.6666677900000000  0.7190554400000000   0.4986934200000000  0.8320256300000000  0.7190554400000000   0.5013065799999998  0.1679743700000000  0.2190554400000000   0.8346409700000000  0.0000000000000000  0.7190912600000000   0.0000000000000000  0.8346409700000000  0.7190912600000000   0.8346409700000000  0.8346409700000000  0.2190912600000000   0.1653590300000000  0.0000000000000000  0.2190912600000000   0.8320256300000000  0.4986934200000000  0.7190554400000000   0.1653590300000000  0.1653590300000000  0.7190912600000000   0.0000000000000000  0.1653590300000000  0.2190912600000000   0.1679743700000000  0.5013065799999998  0.2190554400000000   0.4986934200000000  0.6666677900000000  0.2190554400000000   0.3333322100000000  0.8320256300000000  0.2190554400000000   0.6666677900000000  0.1679743700000000  0.7190554400000000   0.5013065799999998  0.3333322100000000  0.7190554400000000   0.8320256300000000  0.3333322100000000  0.2190554400000000   0.6666669100000000  0.6666669100000000  0.7190651800000001   0.3333330900000000  0.3333330900000000  0.2190651800000000   0.3333330900000000  0.0000000000000000  0.7190651800000001   0.0000000000000000  0.3333330900000000  0.7190651800000001   0.0000000000000000  0.6666669100000000  0.2190651800000000   0.6666669100000000  0.0000000000000000  0.2190651800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 342.774900     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