# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/440c3c2f-e9a2-44e1-a3eb-a3fea06535cb/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 Ba2VN3 / Cmce (64) / materials id 17696](https://mdr.nims.go.jp/datasets/d39d7ef7-08fe-4ce7-8972-02e9260dd988)

## 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>V </c><c>     50.94100000</c><c>     11.00000000</c><c>  PAW_PBE V_pv 07Sep2000                </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 V Ba   1.0     5.8568915300000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.5588985500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9324229000000006 N V Ba  24   8  16Direct   0.2500000000000000  0.2756265600000000  0.7500000000000000   0.7500000000000000  0.2243734400000000  0.2500000000000000   0.2500000000000000  0.2243734400000000  0.2500000000000000   0.7500000000000000  0.2756265600000000  0.7500000000000000   0.5000000000000000  0.0943891200000000  0.8668116500000000   0.0000000000000000  0.4056108800000000  0.1331883500000000   0.5000000000000000  0.4056108800000000  0.3668116500000000   0.0000000000000000  0.3334561600000000  0.5557790499999999   0.5000000000000000  0.3334561600000000  0.9442209500000001   0.0000000000000000  0.1665438400000000  0.0557790500000000   0.5000000000000000  0.1665438400000000  0.4442209500000000   0.0000000000000000  0.0943891200000000  0.6331883500000000   0.7500000000000000  0.7756265600000000  0.7500000000000000   0.2500000000000000  0.7243734399999999  0.2500000000000000   0.7500000000000000  0.7243734399999999  0.2500000000000000   0.2500000000000000  0.7756265600000000  0.7500000000000000   0.0000000000000000  0.5943891200000000  0.8668116500000000   0.5000000000000000  0.9056108800000000  0.1331883500000000   0.0000000000000000  0.9056108800000000  0.3668116500000000   0.5000000000000000  0.8334561600000000  0.5557790499999999   0.0000000000000000  0.8334561600000000  0.9442209500000001   0.5000000000000000  0.6665438400000000  0.0557790500000000   0.0000000000000000  0.6665438400000000  0.4442209500000000   0.5000000000000000  0.5943891200000000  0.6331883500000000   0.0000000000000000  0.2440902400000000  0.6671053100000000   0.0000000000000000  0.2559097600000000  0.1671053100000000   0.5000000000000000  0.2559097600000000  0.3328946900000000   0.5000000000000000  0.2440902400000000  0.8328946900000000   0.5000000000000000  0.7440902400000000  0.6671053100000000   0.5000000000000000  0.7559097600000000  0.1671053100000000   0.0000000000000000  0.7559097600000000  0.3328946900000000   0.0000000000000000  0.7440902400000000  0.8328946900000000   0.0000000000000000  0.1411420700000000  0.4212916600000000   0.5000000000000000  0.1411420700000000  0.0787083400000000   0.0000000000000000  0.3588579300000000  0.9212916600000000   0.5000000000000000  0.3588579300000000  0.5787083399999999   0.5000000000000000  0.0560362000000000  0.6450273300000000   0.0000000000000000  0.4439638000000000  0.3549726700000000   0.5000000000000000  0.4439638000000000  0.1450273300000000   0.0000000000000000  0.0560362000000000  0.8549726700000000   0.5000000000000000  0.6411420700000000  0.4212916600000000   0.0000000000000000  0.6411420700000000  0.0787083400000000   0.5000000000000000  0.8588579300000000  0.9212916600000000   0.0000000000000000  0.8588579300000000  0.5787083399999999   0.0000000000000000  0.5560362000000000  0.6450273300000000   0.5000000000000000  0.9439638000000000  0.3549726700000000   0.0000000000000000  0.9439638000000000  0.1450273300000000   0.5000000000000000  0.5560362000000000  0.8549726700000000vasp-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     2 0.000 0.000 0.000