# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/53b7285d-ed25-4396-9f50-0c4ac055d13d/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 BaWN3 / P2_1/c (14) / materials id 989622](https://mdr.nims.go.jp/datasets/93df24e0-d71e-4f40-a9ca-ba07a9f6f9b6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>W </c><c>    183.85000000</c><c>     14.00000000</c><c>  PAW_PBE W_sv 04Sep2015                </c></rc>    <rc><c>  48</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba W N   1.0     7.5369970300000002    0.0000000000000000    0.1663601400000000     0.0000000000000000    5.7252430199999997    0.0000000000000000    -6.6233486199999998    0.0000000000000000    7.4516903299999999 Ba W N   4   4  12Direct   0.7081141300000000  0.2639079500000000  0.3671171300000000   0.2918858700000000  0.7360920500000000  0.6328828700000000   0.2918858700000000  0.7639079500000000  0.1328828700000000   0.7081141300000000  0.2360920500000000  0.8671171300000000   0.1569463800000000  0.2389646700000000  0.3598608500000000   0.1569463800000000  0.2610353300000000  0.8598608500000000   0.8430536200000001  0.7389646700000000  0.1401391500000000   0.8430536200000001  0.7610353300000000  0.6401391500000000   0.8714620399999999  0.4340079900000000  0.7027415600000000   0.1285379600000000  0.5659920100000000  0.2972584400000000   0.5813590100000000  0.9346875300000000  0.5697231200000000   0.5813590100000000  0.5653124700000001  0.0697231200000000   0.1285379600000000  0.9340079900000000  0.7972584400000000   0.2010759300000000  0.2473012000000000  0.0585126200000000   0.4186409900000000  0.4346875300000000  0.9302768800000000   0.7989240700000000  0.7526988000000000  0.9414873800000000   0.2010759300000000  0.2526988000000000  0.5585126200000000   0.4186409900000000  0.0653124700000000  0.4302768800000000   0.7989240700000000  0.7473012000000000  0.4414873800000000   0.8714620399999999  0.0659920100000000  0.2027415600000000vasp-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     3     3 0.000 0.000 0.000