# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9899e898-303f-4a3f-9be4-75196302a92e/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 Ba2TaN3 / C2/c (15) / materials id 17400](https://mdr.nims.go.jp/datasets/b959dbba-d243-4d38-a216-79f38b81c857)

## 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>  32</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>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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 Ta   1.0     6.1418865900000004    0.0000000000000000   -0.0182270800000000     0.0000000000000000   11.8105862599999991    0.0000000000000000    -0.2613736300000000    0.0000000000000000   13.2212539499999995 N Ba Ta  24  16   8Direct   0.7766571799999999  0.0897565600000000  0.9511157300000000   0.2233428200000000  0.0897565600000000  0.5488842700000001   0.7233428200000001  0.4102434400000000  0.0488842700000000   0.2766571800000000  0.4102434400000000  0.4511157300000000   0.0000000000000000  0.0059845800000000  0.7500000000000000   0.5000000000000000  0.4940154200000000  0.2500000000000000   0.5000000000000000  0.0634404100000000  0.7500000000000000   0.0000000000000000  0.4365595900000000  0.2500000000000000   0.8127236600000000  0.3417946200000000  0.6286088100000000   0.3127236600000000  0.1582053800000000  0.1286088100000000   0.6872763399999999  0.1582053800000000  0.3713911900000000   0.1872763400000000  0.3417946200000000  0.8713911900000000   0.2766571800000000  0.5897565600000000  0.9511157300000000   0.7233428200000001  0.5897565600000000  0.5488842700000001   0.2233428200000000  0.9102434400000000  0.0488842700000000   0.7766571799999999  0.9102434400000000  0.4511157300000000   0.5000000000000000  0.5059845800000000  0.7500000000000000   0.0000000000000000  0.9940154200000000  0.2500000000000000   0.0000000000000000  0.5634404100000000  0.7500000000000000   0.5000000000000000  0.9365595900000000  0.2500000000000000   0.3127236600000000  0.8417946199999999  0.6286088100000000   0.8127236600000000  0.6582053800000001  0.1286088100000000   0.1872763400000000  0.6582053800000001  0.3713911900000000   0.6872763399999999  0.8417946199999999  0.8713911900000000   0.7524104500000000  0.1984984400000000  0.1417082900000000   0.7423386599999999  0.3864270700000000  0.4233278700000000   0.2423386600000000  0.1135729300000000  0.9233278700000001   0.7576613400000000  0.1135729300000000  0.5766721299999999   0.7475895500000000  0.3015015600000000  0.8582917100000000   0.2524104500000000  0.3015015600000000  0.6417082900000000   0.2475895500000000  0.1984984400000000  0.3582917100000000   0.2576613400000000  0.3864270700000000  0.0766721300000000   0.2524104500000000  0.6984984400000001  0.1417082900000000   0.2423386600000000  0.8864270700000000  0.4233278700000000   0.7423386599999999  0.6135729300000000  0.9233278700000001   0.2576613400000000  0.6135729300000000  0.5766721299999999   0.2475895500000000  0.8015015599999999  0.8582917100000000   0.7524104500000000  0.8015015599999999  0.6417082900000000   0.7475895500000000  0.6984984400000001  0.3582917100000000   0.7576613400000000  0.8864270700000000  0.0766721300000000   0.7391012400000000  0.0030186400000000  0.3336338700000000   0.2608987600000000  0.0030186400000000  0.1663661300000000   0.7608987600000000  0.4969813600000000  0.6663661300000000   0.2391012400000000  0.4969813600000000  0.8336338700000000   0.2391012400000000  0.5030186400000001  0.3336338700000000   0.7608987600000000  0.5030186400000001  0.1663661300000000   0.2608987600000000  0.9969813600000000  0.6663661300000000   0.7391012400000000  0.9969813600000000  0.8336338700000000vasp-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     1 0.000 0.000 0.000