# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3f1083c7-f9cd-4701-a9ce-1dfc7063115a/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 Li6Br3N / P2_1/c (14) / materials id 569085](https://mdr.nims.go.jp/datasets/9d720fc8-9f78-49af-a828-cebbcb9c4a3e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>   8</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 = 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 Br N   1.0     6.1605969500000004    0.0000000000000000   -0.0108033900000000     0.0000000000000000    6.2976123700000004    0.0000000000000000    -6.1224609900000004    0.0000000000000000    8.8590341200000005 Li Br N  12   6   2Direct   0.7044540100000001  0.5707540900000000  0.2997413000000000   0.7722168700000001  0.1637533100000000  0.0297585900000000   0.2277831300000000  0.8362466900000000  0.9702414100000000   0.7722168700000001  0.3362466900000000  0.5297585899999999   0.2277831300000000  0.6637533099999999  0.4702414100000000   0.0850518300000000  0.2387328300000000  0.9237746800000000   0.2955459900000000  0.0707540900000000  0.2002587000000000   0.0850518300000000  0.2612671700000000  0.4237746800000000   0.2955459900000000  0.4292459100000000  0.7002587000000000   0.7044540100000001  0.9292459100000000  0.7997413000000000   0.9149481699999999  0.7612671700000000  0.0762253200000000   0.9149481699999999  0.7387328300000000  0.5762253200000000   0.7466211000000000  0.5221769600000000  0.7411843800000000   0.2533789000000000  0.4778230400000000  0.2588156200000000   0.7466211000000000  0.9778230400000000  0.2411843800000000   0.2533789000000000  0.0221769600000000  0.7588156200000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     4     3     2 0.000 0.000 0.000