# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/070bec8a-7e70-4f14-b5d0-2fa010e83adf/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 Ba2Li3TaN4 / C2/c (15) / materials id 573677](https://mdr.nims.go.jp/datasets/b6b4e089-be2e-4c81-8bb1-2660e561c56d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 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>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   8</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  32</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 = 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 Ba Li Ta N   1.0    11.2302271099999995    0.0000000000000000    0.0004491200000000     0.0000000000000000    5.6178668800000002    0.0000000000000000    -5.3107548099999997    0.0000000000000000    9.6175491799999993 Ba Li Ta N   8  12   4  16Direct   0.1542085000000000  0.7876546600000001  0.1133040600000000   0.3457915000000000  0.7123453399999999  0.8866959400000000   0.3457915000000000  0.2876546600000000  0.3866959400000000   0.1542085000000000  0.2123453400000000  0.6133040599999999   0.6542085000000000  0.2876546600000000  0.1133040600000000   0.8457915000000000  0.2123453400000000  0.8866959400000000   0.8457915000000000  0.7876546600000001  0.3866959400000000   0.6542085000000000  0.7123453399999999  0.6133040599999999   0.0000000000000000  0.6210063299999999  0.2500000000000000   0.5000000000000000  0.8789936700000001  0.7500000000000000   0.1732424300000000  0.2993974900000000  0.0385854600000000   0.3267575700000000  0.7993974900000000  0.4614145400000000   0.1732424300000000  0.7006025100000000  0.5385854600000000   0.3267575700000000  0.2006025100000000  0.9614145400000000   0.5000000000000000  0.1210063300000000  0.2500000000000000   0.0000000000000000  0.3789936700000000  0.7500000000000000   0.6732424299999999  0.7993974900000000  0.0385854600000000   0.8267575700000001  0.2993974900000000  0.4614145400000000   0.6732424299999999  0.2006025100000000  0.5385854600000000   0.8267575700000001  0.7006025100000000  0.9614145400000000   0.0000000000000000  0.1402369600000000  0.2500000000000000   0.5000000000000000  0.3597630400000000  0.7500000000000000   0.5000000000000000  0.6402369600000000  0.2500000000000000   0.0000000000000000  0.8597630400000000  0.7500000000000000   0.3604518400000000  0.5687103499999999  0.6136304699999999   0.9246910300000000  0.3441592700000000  0.3403042400000000   0.5753089700000000  0.1558407300000000  0.6596957600000000   0.0753089700000000  0.3441592700000000  0.1596957600000000   0.8604518400000000  0.9312896500000000  0.1136304700000000   0.4246910300000000  0.1558407300000000  0.8403042400000000   0.1395481600000000  0.9312896500000000  0.3863695300000000   0.6395481599999999  0.5687103499999999  0.8863695300000000   0.8604518400000000  0.0687103500000000  0.6136304699999999   0.4246910300000000  0.8441592700000000  0.3403042400000000   0.0753089700000000  0.6558407300000000  0.6596957600000000   0.5753089700000000  0.8441592700000000  0.1596957600000000   0.3604518400000000  0.4312896500000000  0.1136304700000000   0.9246910300000000  0.6558407300000000  0.8403042400000000   0.6395481599999999  0.4312896500000000  0.3863695300000000   0.1395481600000000  0.0687103500000000  0.8863695300000000vasp-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     2 0.000 0.000 0.000