# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/440fe285-564c-4d57-81d0-2dda7ee56be9/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 Li3AlN2 / Ia-3 (206) / materials id 13944](https://mdr.nims.go.jp/datasets/415be5ac-1690-4ef2-89bf-99e682444db1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  32</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 Al   1.0     9.4266136100000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4266136100000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.4266136100000004 Li N Al  48  32  16Direct   0.8483100800000000  0.6238692000000000  0.8888195300000000   0.6516899199999999  0.3761308000000000  0.3888195300000000   0.6516899199999999  0.6238692000000000  0.1111804700000000   0.1238692000000000  0.6111804700000000  0.1516899200000000   0.3888195300000000  0.6516899199999999  0.3761308000000000   0.6111804700000000  0.1516899200000000  0.1238692000000000   0.1238692000000000  0.3888195300000000  0.3483100800000000   0.3888195300000000  0.3483100800000000  0.1238692000000000   0.8761308000000000  0.8888195300000000  0.1516899200000000   0.6111804700000000  0.8483100800000000  0.3761308000000000   0.8761308000000000  0.1111804700000000  0.3483100800000000   0.8483100800000000  0.3761308000000000  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0.1111804700000000  0.8483100800000000   0.3888195300000000  0.1516899200000000  0.6238692000000000   0.1238692000000000  0.8888195300000000  0.6516899199999999   0.6111804700000000  0.6516899199999999  0.8761308000000000   0.0000000000000000  0.7500000000000000  0.7824037900000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.7175962100000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.7175962100000000   0.7500000000000000  0.7175962100000000  0.5000000000000000   0.0000000000000000  0.7500000000000000  0.2824037900000000   0.7175962100000000  0.0000000000000000  0.2500000000000000   0.2500000000000000  0.7175962100000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.2175962100000000   0.7500000000000000  0.7824037900000000  0.0000000000000000   0.2500000000000000  0.7824037900000000  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0.2824037900000000  0.5000000000000000  0.2500000000000000   0.2824037900000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.1155588900000000  0.8844411100000000  0.3844411100000000   0.8844411100000000  0.3844411100000000  0.1155588900000000   0.8844411100000000  0.6155588900000000  0.3844411100000000   0.6155588900000000  0.6155588900000000  0.6155588900000000   0.3844411100000000  0.6155588900000000  0.1155588900000000   0.1155588900000000  0.6155588900000000  0.8844411100000000   0.6155588900000000  0.8844411100000000  0.1155588900000000   0.8844411100000000  0.8844411100000000  0.8844411100000000   0.6155588900000000  0.3844411100000000  0.8844411100000000   0.3844411100000000  0.8844411100000000  0.6155588900000000   0.3844411100000000  0.1155588900000000  0.8844411100000000   0.1155588900000000  0.1155588900000000  0.1155588900000000   0.8844411100000000  0.1155588900000000  0.6155588900000000   0.6155588900000000  0.1155588900000000  0.3844411100000000   0.1155588900000000  0.3844411100000000  0.6155588900000000   0.3844411100000000  0.3844411100000000  0.3844411100000000vasp-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     2     2 0.000 0.000 0.000