# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/dfc9b1eb-9f8f-4ae2-b5fe-d7007fd63237/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 Ba3MoN4 / Pbca (61) / materials id 8863](https://mdr.nims.go.jp/datasets/605839a9-16c0-4e19-ae5c-e80cebbf70f8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </c></rc>    <rc><c>  48</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 Mo Ba   1.0    10.3082133599999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.1184850999999991    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8388238000000001 N Mo Ba  32   8  24Direct   0.7875004900000000  0.8228828300000000  0.2275277800000000   0.2875004900000000  0.6771171700000000  0.7724722200000000   0.7124995100000000  0.1771171700000000  0.7275277800000000   0.2124995100000000  0.3228828300000000  0.2724722200000000   0.2124995100000000  0.1771171700000000  0.7724722200000000   0.7124995100000000  0.3228828300000000  0.2275277800000000   0.2875004900000000  0.8228828300000000  0.2724722200000000   0.7875004900000000  0.6771171700000000  0.7275277800000000   0.8107282200000000  0.5349625000000000  0.4951494300000000   0.3107282200000000  0.9650375000000000  0.5048505700000000   0.6892717800000000  0.4650375000000000  0.9951494300000000   0.1892717800000000  0.0349625000000000  0.0048505700000000   0.1892717800000000  0.4650375000000000  0.5048505700000000   0.6892717800000000  0.0349625000000000  0.4951494300000000   0.3107282200000000  0.5349625000000000  0.0048505700000000   0.6205667699999999  0.7824190700000000  0.9945899499999999   0.5698965200000000  0.9846293500000000  0.1522361600000000   0.0698965200000000  0.5153706499999999  0.8477638400000000   0.9301034800000000  0.0153706500000000  0.6522361600000000   0.4301034800000000  0.4846293500000000  0.3477638400000000   0.4301034800000000  0.0153706500000000  0.8477638400000000   0.9301034800000000  0.4846293500000000  0.1522361600000000   0.0698965200000000  0.9846293500000000  0.3477638400000000   0.5698965200000000  0.5153706499999999  0.6522361600000000   0.6205667699999999  0.7175809300000000  0.4945899500000000   0.1205667700000000  0.7824190700000000  0.5054100500000001   0.8794332300000000  0.2824190700000000  0.9945899499999999   0.3794332300000000  0.2175809300000000  0.0054100500000000   0.3794332300000000  0.2824190700000000  0.5054100500000001   0.8794332300000000  0.2175809300000000  0.4945899500000000   0.1205667700000000  0.7175809300000000  0.0054100500000000   0.8107282200000000  0.9650375000000000  0.9951494300000000   0.6967253799999999  0.8867385000000000  0.0960141900000000   0.1967253800000000  0.6132615000000000  0.9039858100000000   0.8032746200000001  0.1132615000000000  0.5960141900000000   0.3032746200000000  0.3867385000000000  0.4039858100000000   0.3032746200000000  0.1132615000000000  0.9039858100000000   0.8032746200000001  0.3867385000000000  0.0960141900000000   0.1967253800000000  0.8867385000000000  0.4039858100000000   0.6967253799999999  0.6132615000000000  0.5960141900000000   0.5301303000000002  0.8939291300000000  0.3736412400000000   0.1986490900000000  0.8826393200000000  0.7204991400000000   0.8013509100000000  0.3826393200000000  0.7795008600000000   0.3013509100000000  0.1173606800000000  0.2204991400000000   0.3013509100000000  0.3826393200000000  0.7204991400000000   0.8013509100000000  0.1173606800000000  0.2795008600000000   0.1986490900000000  0.6173606800000000  0.2204991400000000   0.6986490900000000  0.8826393200000000  0.7795008600000000   0.6986490900000000  0.6173606800000000  0.2795008600000000   0.0301303000000000  0.6060708699999999  0.6263587600000000   0.9698696999999999  0.1060708700000000  0.8736412400000000   0.4698697000000000  0.3939291300000000  0.1263587600000000   0.4698697000000000  0.1060708700000000  0.6263587600000000   0.9698696999999999  0.3939291300000000  0.3736412400000000   0.0301303000000000  0.8939291300000000  0.1263587600000000   0.5301303000000002  0.6060708699999999  0.8736412400000000   0.8729351100000000  0.8560839000000000  0.4720895000000000   0.3729351100000000  0.6439161000000000  0.5279104999999999   0.6270648900000000  0.1439161000000000  0.9720895000000001   0.1270648900000000  0.3560839000000000  0.0279105000000000   0.1270648900000000  0.1439161000000000  0.5279104999999999   0.6270648900000000  0.3560839000000000  0.4720895000000000   0.3729351100000000  0.8560839000000000  0.0279105000000000   0.8729351100000000  0.6439161000000000  0.9720895000000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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