# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d4534d69-4615-46af-ba1e-b6a14090631b/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 LiMgN / Pnma (62) / materials id 30156](https://mdr.nims.go.jp/datasets/cbfb0b28-9de7-4908-8d84-be3e77b22a44)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     6     4 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>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  48</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </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 N Mg   1.0     7.1436854900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.4764424500000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9826407399999999 Li N Mg   4   4   4Direct   0.0959640200000000  0.2500000000000000  0.0283824400000000   0.9040359800000000  0.7500000000000000  0.9716175600000000   0.4040359800000000  0.7500000000000000  0.5283824400000000   0.5959640200000000  0.2500000000000000  0.4716175600000000   0.1194475200000000  0.7500000000000000  0.2681322800000000   0.6194475200000000  0.7500000000000000  0.2318677200000000   0.8805524800000000  0.2500000000000000  0.7318677200000000   0.3805524800000000  0.2500000000000000  0.7681322800000000   0.6441312299999999  0.2500000000000000  0.9796068700000000   0.8558687700000001  0.7500000000000000  0.4796068700000000   0.1441312300000000  0.2500000000000000  0.5203931300000000   0.3558687700000000  0.7500000000000000  0.0203931300000000vasp-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     6     4 0.000 0.000 0.000