# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a2256942-06a1-4d83-a808-25ea81e07349/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 ZrBrN / R-3m (166) / materials id 541912](https://mdr.nims.go.jp/datasets/d2d6c3a4-aa93-4468-910b-327f0100eeac)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </c></rc>    <rc><c>  24</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>  24</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Zr Br N   1.0     3.6243200400000002    0.0000000000000000    0.0000000000000000    -1.8121600099999999    3.1387532199999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   30.1220890300000015 Zr Br N   6   6   6Direct   0.6666666700000000  0.3333333300000000  0.2095809200000000   0.0000000000000000  0.0000000000000000  0.1237524200000000   0.3333333300000000  0.6666666700000000  0.5429142499999999   0.6666666700000000  0.3333333300000000  0.4570857500000000   0.0000000000000000  0.0000000000000000  0.8762475800000000   0.3333333300000000  0.6666666700000000  0.7904190799999999   0.3333333300000000  0.6666666700000000  0.2747301400000000   0.3333333300000000  0.6666666700000000  0.0586031900000000   0.0000000000000000  0.0000000000000000  0.6080634700000001   0.0000000000000000  0.0000000000000000  0.3919365300000000   0.6666666700000000  0.3333333300000000  0.9413968100000000   0.6666666700000000  0.3333333300000000  0.7252698600000000   0.6666666700000000  0.3333333300000000  0.1380270300000000   0.0000000000000000  0.0000000000000000  0.1953063100000000   0.3333333300000000  0.6666666700000000  0.4713603600000000   0.6666666700000000  0.3333333300000000  0.5286396400000000   0.0000000000000000  0.0000000000000000  0.8046936900000000   0.3333333300000000  0.6666666700000000  0.8619729700000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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