# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2a18e5b7-58d0-4604-a5bc-a51305261e30/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 RbNiBr3 / P6_3/mmc (194) / materials id 27409](https://mdr.nims.go.jp/datasets/958685d9-2e2a-4a38-a4f8-735e1b2c4fc9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ni</c><c>     58.69000000</c><c>     16.00000000</c><c>  PAW_PBE Ni_pv 06Sep2000               </c></rc>    <rc><c>  72</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  24</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 = 478.381800     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 Ni Br Rb   1.0     7.1078251600000000   -0.0000000000000000    0.0000000000000000    -3.5539125800000000    6.1555571499999999    0.0000000000000000    -0.0000000000000000   -0.0000000000000000    5.9829844000000003 Ni Br Rb   2   6   2Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6753850400000000  0.8376925200000001  0.2500000000000000   0.8376925200000001  0.1623074800000000  0.7500000000000000   0.1623074800000000  0.8376925200000001  0.2500000000000000   0.3246149600000000  0.1623074800000000  0.7500000000000000   0.8376925200000001  0.6753850400000000  0.7500000000000000   0.1623074800000000  0.3246149600000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 478.381800     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     3     3     3 0.000 0.000 0.000