# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/584bb084-69d9-4881-8c84-baedfec11bb8/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 Ba3WN4 / Pbca (61) / materials id 14743](https://mdr.nims.go.jp/datasets/2263c916-11d2-46b0-ac44-c433a0da5ff7)

## 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>  48</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>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 Ba W   1.0    10.3441024899999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.1530256300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8802799100000005 N Ba W  32  24   8Direct   0.7873821500000000  0.8221877800000000  0.2283952400000000   0.2873821500000000  0.6778122200000001  0.7716047600000000   0.7126178500000000  0.1778122200000000  0.7283952400000000   0.2126178500000000  0.3221877800000000  0.2716047600000000   0.2126178500000000  0.1778122200000000  0.7716047600000000   0.7126178500000000  0.3221877800000000  0.2283952400000000   0.2873821500000000  0.8221877800000000  0.2716047600000000   0.7873821500000000  0.6778122200000001  0.7283952400000000   0.8107978499999999  0.5346373200000001  0.4949947200000000   0.3107978500000000  0.9653626800000000  0.5050052800000000   0.6892021500000001  0.4653626800000000  0.9949947200000000   0.1892021500000000  0.0346373200000000  0.0050052800000000   0.1892021500000000  0.4653626800000000  0.5050052800000000   0.6892021500000001  0.0346373200000000  0.4949947200000000   0.3107978500000000  0.5346373200000001  0.0050052800000000   0.6196451199999999  0.7816968300000000  0.9944457100000000   0.5691489000000001  0.9852128800000000  0.1530370100000000   0.0691489000000000  0.5147871200000000  0.8469629900000000   0.9308511000000000  0.0147871200000000  0.6530370100000000   0.4308511000000000  0.4852128800000000  0.3469629900000000   0.4308511000000000  0.0147871200000000  0.8469629900000000   0.9308511000000000  0.4852128800000000  0.1530370100000000   0.0691489000000000  0.9852128800000000  0.3469629900000000   0.5691489000000001  0.5147871200000000  0.6530370100000000   0.6196451199999999  0.7183031700000000  0.4944457100000000   0.1196451200000000  0.7816968300000000  0.5055542900000001   0.8803548800000001  0.2816968300000000  0.9944457100000000   0.3803548800000000  0.2183031700000000  0.0055542900000000   0.3803548800000000  0.2816968300000000  0.5055542900000001   0.8803548800000001  0.2183031700000000  0.4944457100000000   0.1196451200000000  0.7183031700000000  0.0055542900000000   0.8107978499999999  0.9653626800000000  0.9949947200000000   0.8724207600000000  0.6443720100000000  0.9716485500000001   0.3724207600000000  0.8556279900000000  0.0283514500000000   0.6275792400000000  0.3556279900000000  0.4716485500000000   0.1275792400000000  0.1443720100000000  0.5283514499999999   0.1275792400000000  0.3556279900000000  0.0283514500000000   0.6275792400000000  0.1443720100000000  0.9716485500000001   0.3724207600000000  0.6443720100000000  0.5283514499999999   0.8724207600000000  0.8556279900000000  0.4716485500000000   0.6975568900000000  0.6175503099999999  0.2796908900000000   0.1975568900000000  0.8824496900000000  0.7203091100000000   0.8024431100000000  0.3824496900000000  0.7796908900000000   0.3024431100000000  0.1175503100000000  0.2203091100000000   0.3024431100000000  0.3824496900000000  0.7203091100000000   0.8024431100000000  0.1175503100000000  0.2796908900000000   0.1975568900000000  0.6175503099999999  0.2203091100000000   0.6975568900000000  0.8824496900000000  0.7796908900000000   0.5304073700000000  0.6056156200000000  0.8743005500000001   0.0304073700000000  0.6056156200000000  0.6256994499999999   0.9695926300000000  0.1056156200000000  0.8743005500000001   0.4695926300000000  0.3943843800000000  0.1256994500000000   0.4695926300000000  0.1056156200000000  0.6256994499999999   0.9695926300000000  0.3943843800000000  0.3743005500000000   0.0304073700000000  0.8943843800000000  0.1256994500000000   0.5304073700000000  0.8943843800000000  0.3743005500000000   0.6963983899999999  0.6132718900000000  0.5964180000000000   0.1963983900000000  0.8867281100000000  0.4035820000000000   0.8036016100000000  0.3867281100000000  0.0964180000000000   0.3036016100000000  0.1132718900000000  0.9035820000000000   0.3036016100000000  0.3867281100000000  0.4035820000000000   0.8036016100000000  0.1132718900000000  0.5964180000000000   0.1963983900000000  0.6132718900000000  0.9035820000000000   0.6963983899999999  0.8867281100000000  0.0964180000000000vasp-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