# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/502acbf5-d5a9-4630-9426-aacadbf9e3b0/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 Ba2NbN3 / C2/c (15) / materials id 17024](https://mdr.nims.go.jp/datasets/39b1ee51-ddcc-47f7-928a-732e97ea4b8a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  16</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>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 Nb Ba   1.0     6.1563713199999999    0.0000000000000000   -0.0182869100000000     0.0000000000000000   11.7819544300000008    0.0000000000000000    -0.3396995800000000    0.0000000000000000   13.2055066700000001 N Nb Ba  24   8  16Direct   0.7801990900000000  0.0893798700000000  0.9524081900000000   0.2198009100000000  0.0893798700000000  0.5475918100000000   0.7198009100000000  0.4106201300000000  0.0475918100000000   0.2801990900000000  0.4106201300000000  0.4524081900000000   0.0000000000000000  0.0044613000000000  0.7500000000000000   0.5000000000000000  0.4955387000000000  0.2500000000000000   0.5000000000000000  0.0718320400000000  0.7500000000000000   0.3199275000000000  0.1577797900000000  0.1285761800000000   0.8199275000000000  0.3422202100000000  0.6285761800000000   0.1800725000000000  0.3422202100000000  0.8714238200000000   0.6800725000000001  0.1577797900000000  0.3714238200000000   0.0000000000000000  0.4281679600000000  0.2500000000000000   0.2801990900000000  0.5893798699999999  0.9524081900000000   0.7198009100000000  0.5893798699999999  0.5475918100000000   0.2198009100000000  0.9106201300000000  0.0475918100000000   0.7801990900000000  0.9106201300000000  0.4524081900000000   0.5000000000000000  0.5044613000000000  0.7500000000000000   0.0000000000000000  0.9955387000000000  0.2500000000000000   0.0000000000000000  0.5718320400000000  0.7500000000000000   0.8199275000000000  0.6577797900000000  0.1285761800000000   0.3199275000000000  0.8422202100000000  0.6285761800000000   0.6800725000000001  0.8422202100000000  0.8714238200000000   0.1800725000000000  0.6577797900000000  0.3714238200000000   0.5000000000000000  0.9281679600000000  0.2500000000000000   0.7368833900000000  0.0020252800000000  0.3339213400000000   0.7631166100000000  0.4979747200000000  0.6660786599999999   0.2631166100000000  0.0020252800000000  0.1660786600000000   0.2368833900000000  0.4979747200000000  0.8339213400000001   0.2368833900000000  0.5020252800000000  0.3339213400000000   0.2631166100000000  0.9979747200000000  0.6660786599999999   0.7631166100000000  0.5020252800000000  0.1660786600000000   0.7368833900000000  0.9979747200000000  0.8339213400000001   0.7560179700000000  0.1993323900000000  0.1435871400000000   0.2560179700000000  0.3006676100000000  0.6435871399999999   0.7439820300000000  0.3006676100000000  0.8564128600000001   0.2439820300000000  0.1993323900000000  0.3564128600000000   0.7592283300000000  0.1135068200000000  0.5769614599999999   0.2407716700000000  0.1135068200000000  0.9230385400000000   0.7407716700000000  0.3864931800000000  0.4230385400000000   0.2592283300000000  0.3864931800000000  0.0769614600000000   0.2560179700000000  0.6993323900000000  0.1435871400000000   0.7560179700000000  0.8006676100000000  0.6435871399999999   0.2439820300000000  0.8006676100000000  0.8564128600000001   0.7439820300000000  0.6993323900000000  0.3564128600000000   0.2592283300000000  0.6135068200000000  0.5769614599999999   0.7407716700000000  0.6135068200000000  0.9230385400000000   0.2407716700000000  0.8864931800000000  0.4230385400000000   0.7592283300000000  0.8864931800000000  0.0769614600000000vasp-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     3     2     1 0.000 0.000 0.000