# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3911255e-32ca-45a1-a465-a44e5ce1a1f4/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 Li5Br2N / Immm (71) / materials id 29025](https://mdr.nims.go.jp/datasets/7f049b1b-831c-4a99-a416-682ed4869a0e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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 = 648.744200     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 Li N Br   1.0     3.8717289899999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.9660323200000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.6094259700000002 Li N Br  10   2   4Direct   0.0000000000000000  0.7818506100000000  0.1204583100000000   0.5000000000000000  0.7181493900000000  0.3795416900000000   0.5000000000000000  0.2818506100000000  0.3795416900000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2181493900000000  0.1204583100000000   0.5000000000000000  0.2818506100000000  0.6204583100000001   0.0000000000000000  0.2181493900000000  0.8795416900000000   0.0000000000000000  0.7818506100000000  0.8795416900000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7181493900000000  0.6204583100000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.3257546800000000   0.5000000000000000  0.5000000000000000  0.1742453200000000   0.5000000000000000  0.5000000000000000  0.8257546800000000   0.0000000000000000  0.0000000000000000  0.6742453200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     5     3     2 0.000 0.000 0.000