# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2f63e657-3011-4fdb-95c9-c7ea2e730867/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 CdBr2 / P6_3mc (186) / materials id 27934](https://mdr.nims.go.jp/datasets/e294d26f-3e26-4bb2-8a5e-1ad4b251b70e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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 = 356.636800     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 Br Cd   1.0     3.9661879500000001    0.0000000000000000    0.0000000000000000    -1.9830939700000001    3.4348195100000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.7136046900000004 Br Cd   4   2Direct   0.0000000000000000  0.0000000000000000  0.2476192300000000   0.0000000000000000  0.0000000000000000  0.7476192300000000   0.3333333300000000  0.6666666700000000  0.0023777400000000   0.6666666700000000  0.3333333300000000  0.5023777400000000   0.6666666700000000  0.3333333300000000  0.1250030400000000   0.3333333300000000  0.6666666700000000  0.6250030400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     6     6     1 0.000 0.000 0.000