# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5d60331c-6550-49c3-be61-8400db92a1ec/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 Ba2Li3NbN4 / C2/c (15) / materials id 567658](https://mdr.nims.go.jp/datasets/5b5a6e5f-76ab-4143-80e4-e67dbd9db415)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>    <rc><c>  32</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/POSCAR-unitcell Ba Li Nb N   1.0    11.2402425699999995    0.0000000000000000   -0.0006320800000000     0.0000000000000000    5.6174460499999999    0.0000000000000000    -5.3125843100000001    0.0000000000000000    9.6179298000000006 Ba Li Nb N   8  12   4  16Direct   0.1548912300000000  0.2092205700000000  0.6138663100000000   0.1548912300000000  0.7907794299999999  0.1138663100000000   0.3451087700000000  0.2907794300000000  0.3861336900000000   0.3451087700000000  0.7092205700000001  0.8861336900000000   0.6548912300000000  0.7092205700000001  0.6138663100000000   0.6548912300000000  0.2907794300000000  0.1138663100000000   0.8451087700000000  0.7907794299999999  0.3861336900000000   0.8451087700000000  0.2092205700000000  0.8861336900000000   0.1718356200000000  0.6973503400000001  0.5368189999999999   0.3281643800000000  0.1973503400000000  0.9631810000000000   0.5000000000000000  0.8774647000000000  0.7500000000000000   0.1718356200000000  0.3026496600000000  0.0368190000000000   0.0000000000000000  0.6225353000000000  0.2500000000000000   0.3281643800000000  0.8026496599999999  0.4631810000000000   0.6718356200000000  0.1973503400000000  0.5368189999999999   0.8281643800000000  0.6973503400000001  0.9631810000000000   0.0000000000000000  0.3774647000000000  0.7500000000000000   0.6718356200000000  0.8026496599999999  0.0368190000000000   0.5000000000000000  0.1225353000000000  0.2500000000000000   0.8281643800000000  0.3026496600000000  0.4631810000000000   0.0000000000000000  0.1421782500000000  0.2500000000000000   0.5000000000000000  0.3578217500000000  0.7500000000000000   0.5000000000000000  0.6421782500000000  0.2500000000000000   0.0000000000000000  0.8578217500000000  0.7500000000000000   0.6404867900000000  0.5680606500000001  0.8870547700000000   0.1404867900000000  0.9319393499999999  0.3870547700000000   0.0751039000000000  0.3475314200000000  0.1589255900000000   0.8595132100000000  0.9319393499999999  0.1129452300000000   0.5751039000000000  0.1524685800000000  0.6589255899999999   0.4248961000000000  0.1524685800000000  0.8410744100000001   0.9248961000000000  0.3475314200000000  0.3410744100000000   0.3595132100000000  0.5680606500000001  0.6129452300000000   0.1404867900000000  0.0680606500000000  0.8870547700000000   0.6404867900000000  0.4319393500000000  0.3870547700000000   0.5751039000000000  0.8475314200000000  0.1589255900000000   0.3595132100000000  0.4319393500000000  0.1129452300000000   0.0751039000000000  0.6524685800000001  0.6589255899999999   0.9248961000000000  0.6524685800000001  0.8410744100000001   0.4248961000000000  0.8475314200000000  0.3410744100000000   0.8595132100000000  0.0680606500000000  0.6129452300000000vasp-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     2     3     2 0.000 0.000 0.000