# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/976c4541-d2b2-49d7-aa0b-07213083044a/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 Mg3N2 / Ia-3 (206) / materials id 1559](https://mdr.nims.go.jp/datasets/5ccba798-53a0-4a9f-9c68-bf01f969eacc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</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 = 525.107700     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 N Mg   1.0     9.9468759700000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9468759700000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9468759700000007 N Mg  32  48Direct   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2186037900000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.7500000000000000  0.7186037900000000   0.7500000000000000  0.2813962100000000  0.5000000000000000   0.0000000000000000  0.2500000000000000  0.7813962100000000   0.2500000000000000  0.2186037900000000  0.5000000000000000   0.7813962100000000  0.0000000000000000  0.2500000000000000   0.7813962100000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.2500000000000000  0.2813962100000000   0.2500000000000000  0.7186037900000000  0.5000000000000000   0.0000000000000000  0.7500000000000000  0.2186037900000000   0.7500000000000000  0.7813962100000000  0.5000000000000000   0.2186037900000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7186037900000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.2500000000000000  0.2186037900000000   0.2500000000000000  0.7813962100000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.2813962100000000   0.7500000000000000  0.7186037900000000  0.0000000000000000   0.2813962100000000  0.5000000000000000  0.7500000000000000   0.2813962100000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.7813962100000000   0.7500000000000000  0.2186037900000000  0.0000000000000000   0.5000000000000000  0.2500000000000000  0.7186037900000000   0.2500000000000000  0.2813962100000000  0.0000000000000000   0.7186037900000000  0.5000000000000000  0.2500000000000000   0.8677833500000001  0.4027119900000000  0.3605869400000000   0.0972880100000000  0.6394130600000000  0.3677833500000000   0.6322166499999999  0.4027119900000000  0.6394130600000000   0.8677833500000001  0.5972880100000000  0.1394130600000000   0.5972880100000000  0.8605869400000000  0.6322166499999999   0.6394130600000000  0.3677833500000000  0.0972880100000000   0.6394130600000000  0.6322166499999999  0.4027119900000000   0.8605869400000000  0.6322166499999999  0.5972880100000000   0.9027119900000000  0.8605869400000000  0.3677833500000000   0.6322166499999999  0.5972880100000000  0.8605869400000000   0.4027119900000000  0.6394130600000000  0.6322166499999999   0.8605869400000000  0.3677833500000000  0.9027119900000000   0.1394130600000000  0.3677833500000000  0.4027119900000000   0.3605869400000000  0.3677833500000000  0.5972880100000000   0.3605869400000000  0.6322166499999999  0.9027119900000000   0.4027119900000000  0.1394130600000000  0.3677833500000000   0.1322166500000000  0.4027119900000000  0.8605869400000000   0.3677833500000000  0.5972880100000000  0.3605869400000000   0.9027119900000000  0.3605869400000000  0.6322166499999999   0.1322166500000000  0.5972880100000000  0.6394130600000000   0.0972880100000000  0.1394130600000000  0.6322166499999999   0.3677833500000000  0.4027119900000000  0.1394130600000000   0.5972880100000000  0.3605869400000000  0.3677833500000000   0.1394130600000000  0.6322166499999999  0.0972880100000000   0.3677833500000000  0.9027119900000000  0.8605869400000000   0.5972880100000000  0.1394130600000000  0.8677833500000001   0.1322166500000000  0.9027119900000000  0.1394130600000000   0.3677833500000000  0.0972880100000000  0.6394130600000000   0.0972880100000000  0.3605869400000000  0.1322166500000000   0.1394130600000000  0.8677833500000001  0.5972880100000000   0.1394130600000000  0.1322166500000000  0.9027119900000000   0.3605869400000000  0.1322166500000000  0.0972880100000000   0.4027119900000000  0.3605869400000000  0.8677833500000001   0.1322166500000000  0.0972880100000000  0.3605869400000000   0.9027119900000000  0.1394130600000000  0.1322166500000000   0.3605869400000000  0.8677833500000001  0.4027119900000000   0.6394130600000000  0.8677833500000001  0.9027119900000000   0.8605869400000000  0.8677833500000001  0.0972880100000000   0.8605869400000000  0.1322166500000000  0.4027119900000000   0.9027119900000000  0.6394130600000000  0.8677833500000001   0.6322166499999999  0.9027119900000000  0.3605869400000000   0.8677833500000001  0.0972880100000000  0.8605869400000000   0.4027119900000000  0.8605869400000000  0.1322166500000000   0.6322166499999999  0.0972880100000000  0.1394130600000000   0.5972880100000000  0.6394130600000000  0.1322166500000000   0.8677833500000001  0.9027119900000000  0.6394130600000000   0.0972880100000000  0.8605869400000000  0.8677833500000001   0.6394130600000000  0.1322166500000000  0.5972880100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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