# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/188747c5-8693-4673-a2c7-f23f2788da7e/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 Ba2LiReN4 / P2_1/m (11) / materials id 10555](https://mdr.nims.go.jp/datasets/96c32260-9349-41f1-a6c9-1612d41815b8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 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/POSCAR-unitcell Li N Ba Re   1.0     6.5089680999999997    0.0000000000000000    0.0511538500000000     0.0000000000000000    5.9724724599999996    0.0000000000000000    -2.4962954700000002    0.0000000000000000    6.9679130100000002 Li N Ba Re   2   8   4   2Direct   0.6567267900000000  0.2500000000000000  0.3588789200000000   0.3432732100000000  0.7500000000000000  0.6411210800000000   0.5310895600000001  0.4941889600000000  0.7356998500000000   0.4689104400000000  0.9941889600000000  0.2643001500000000   0.4689104400000000  0.5058110400000000  0.2643001500000000   0.5310895600000001  0.0058110400000000  0.7356998500000000   0.8820927300000000  0.2500000000000000  0.6321308800000001   0.1179072700000000  0.7500000000000000  0.3678691200000000   0.8744398700000000  0.2500000000000000  0.0388203800000000   0.1255601300000000  0.7500000000000000  0.9611796200000000   0.7355957000000000  0.7500000000000000  0.0555336500000000   0.2644043000000000  0.2500000000000000  0.9444663500000000   0.1946628100000000  0.2500000000000000  0.4232667300000000   0.8053371900000000  0.7500000000000000  0.5767332700000001   0.2913955600000000  0.7500000000000000  0.2128008600000000   0.7086044400000000  0.2500000000000000  0.7871991400000000vasp-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     3     3     3 0.000 0.000 0.000