# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9a60ac7d-e47c-4bfa-a570-008f7d9ce1ef/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 Ba4LiMo2N7 / P2/c (13) / materials id 6011](https://mdr.nims.go.jp/datasets/89734bf4-16af-4e27-9bf1-597475fdb974)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  56</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>  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 = 648.744200     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 Li N Mo Ba   1.0    10.3128145100000008    0.0000000000000000    0.0350111500000000     0.0000000000000000    6.4403654200000000    0.0000000000000000    -7.8419505799999998    0.0000000000000000   15.2252795499999998 Li N Mo Ba   4  28   8  16Direct   0.6366722700000000  0.4654066400000000  0.7594574000000001   0.6366722700000000  0.5345933600000000  0.2594574000000000   0.3633277300000000  0.5345933600000000  0.2405426000000000   0.3633277300000000  0.4654066400000000  0.7405425999999999   0.2447058900000000  0.8163330700000000  0.1919067800000000   0.7552941100000000  0.8163330700000000  0.3080932200000000   0.7552941100000000  0.1836669300000000  0.8080932199999999   0.2447058900000000  0.1836669300000000  0.6919067800000001   0.5706728700000000  0.4648048400000000  0.3468242400000000   0.4293271300000000  0.4648048400000000  0.1531757600000000   0.4293271300000000  0.5351951600000000  0.6531757600000000   0.5706728700000000  0.5351951600000000  0.8468242400000000   0.9818919200000000  0.5327094800000001  0.0905197000000000   0.0181080800000000  0.5327094800000001  0.4094803000000000   0.0181080800000000  0.4672905200000000  0.9094803000000000   0.9818919200000000  0.4672905200000000  0.5905197000000000   0.7075416299999999  0.2781680200000000  0.1763060600000000   0.7075416299999999  0.7218319799999999  0.6763060599999999   0.2924583700000000  0.7218319799999999  0.8236939400000001   0.2924583700000000  0.2781680200000000  0.3236939400000000   0.4253137400000000  0.0751469000000000  0.0646877800000000   0.5746862600000000  0.0751469000000000  0.4353122200000000   0.5746862600000000  0.9248531000000000  0.9353122200000000   0.4253137400000000  0.9248531000000000  0.5646877800000000   0.9423924400000000  0.0122741600000000  0.5832441300000000   0.0576075600000000  0.0122741600000000  0.9167558700000000   0.0576075600000000  0.9877258400000000  0.4167558700000000   0.9423924400000000  0.9877258400000000  0.0832441300000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2445282700000000  0.7500000000000000   0.0000000000000000  0.7554717300000000  0.2500000000000000   0.0479272100000000  0.2274540600000000  0.6538477800000000   0.9520727900000000  0.2274540600000000  0.8461522200000000   0.9520727900000000  0.7725459400000000  0.3461522200000000   0.0479272100000000  0.7725459400000000  0.1538477800000000   0.4817596600000000  0.3278191900000000  0.4022543700000000   0.5182403400000000  0.3278191900000000  0.0977456300000000   0.5182403400000000  0.6721808100000000  0.5977456299999999   0.4817596600000000  0.6721808100000000  0.9022543700000000   0.6979381600000000  0.1469718400000000  0.6208315600000001   0.3020618400000000  0.1469718400000000  0.8791684399999999   0.3020618400000000  0.8530281600000000  0.3791684400000000   0.6979381600000000  0.8530281600000000  0.1208315600000000   0.7403459100000001  0.7179916000000000  0.4825271000000000   0.2596540900000000  0.7179916000000000  0.0174729000000000   0.2596540900000000  0.2820084000000000  0.5174729000000000   0.7403459100000001  0.2820084000000000  0.9825271000000000   0.8460610100000000  0.2256422500000000  0.4254891500000000   0.1539389900000000  0.2256422500000000  0.0745108500000000   0.1539389900000000  0.7743577500000001  0.5745108500000000   0.8460610100000000  0.7743577500000001  0.9254891500000000   0.5000000000000000  0.0194703700000000  0.2500000000000000   0.5000000000000000  0.9805296300000000  0.7500000000000000   0.0000000000000000  0.3117932500000000  0.2500000000000000   0.0000000000000000  0.6882067500000000  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3     1 0.000 0.000 0.000