# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9444e887-e00c-4166-b62e-3d5ef1df7b02/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 Li3ErBr6 / C2/c (15) / materials id 37873](https://mdr.nims.go.jp/datasets/400c6f3e-ab22-4f8d-9eb3-3d3601160b8e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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 Br Er Li   1.0     6.7546481399999996    0.0000000000000000   -0.0205056000000000     0.0000000000000000   11.6578909700000004    0.0000000000000000    -2.2265221799999999    0.0000000000000000   12.7373768799999993 Br Er Li  24   4  12Direct   0.6260286700000000  0.7553959200000000  0.1216143600000000   0.6324616599999999  0.4205682400000000  0.1221954100000000   0.6233199400000000  0.0820407600000000  0.1228142500000000   0.8766800600000000  0.5820407599999999  0.3771857500000000   0.8675383400000000  0.9205682400000000  0.3778045900000000   0.3739713300000000  0.7553959200000000  0.3783856400000000   0.1260286700000000  0.7446040800000000  0.6216143599999999   0.6233199400000000  0.9179592400000000  0.6228142500000000   0.6324616599999999  0.5794317600000001  0.6221954100000000   0.8766800600000000  0.4179592400000000  0.8771857500000000   0.8675383400000000  0.0794317600000000  0.8778045900000000   0.8739713300000000  0.7446040800000000  0.8783856400000000   0.1260286700000000  0.2553959200000000  0.1216143600000000   0.1324616600000000  0.9205682400000000  0.1221954100000000   0.1233199400000000  0.5820407599999999  0.1228142500000000   0.3766800600000000  0.0820407600000000  0.3771857500000000   0.3675383400000000  0.4205682400000000  0.3778045900000000   0.8739713300000000  0.2553959200000000  0.3783856400000000   0.6260286700000000  0.2446040800000000  0.6216143599999999   0.1233199400000000  0.4179592400000000  0.6228142500000000   0.1324616600000000  0.0794317600000000  0.6221954100000000   0.3766800600000000  0.9179592400000000  0.8771857500000000   0.3675383400000000  0.5794317600000001  0.8778045900000000   0.3739713300000000  0.2446040800000000  0.8783856400000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.7591373100000001  0.5802863400000000  0.0001488200000000   0.5000000000000000  0.9129657100000000  0.2500000000000000   0.7408626899999999  0.0802863400000000  0.4998511800000000   0.7591373100000001  0.4197136600000000  0.5001488199999999   0.0000000000000000  0.5870342900000001  0.7500000000000000   0.7408626899999999  0.9197136600000000  0.9998511800000000   0.2591373100000000  0.0802863400000000  0.0001488200000000   0.0000000000000000  0.4129657100000000  0.2500000000000000   0.2408626900000000  0.5802863400000000  0.4998511800000000   0.2591373100000000  0.9197136600000000  0.5001488199999999   0.5000000000000000  0.0870342900000000  0.7500000000000000   0.2408626900000000  0.4197136600000000  0.9998511800000000vasp-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     2     2 0.000 0.000 0.000