# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6efc43a0-6512-4896-ab91-4e102f21c5e0/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 Ta3N5 / Cmcm (63) / materials id 27488](https://mdr.nims.go.jp/datasets/37969cdb-2c9c-416f-b1a4-ab0a0a496ca9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  60</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/POSCAR-unitcell Ta N   1.0     3.8806700699999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2283316699999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2482211400000001 Ta N  12  20Direct   0.5000000000000000  0.3011652500000000  0.2500000000000000   0.0000000000000000  0.1336615200000000  0.4407144100000000   0.5000000000000000  0.3663384800000000  0.5592855900000000   0.5000000000000000  0.3663384800000000  0.9407144100000000   0.0000000000000000  0.1988347500000000  0.7500000000000000   0.0000000000000000  0.1336615200000000  0.0592855900000000   0.0000000000000000  0.8011652499999999  0.2500000000000000   0.5000000000000000  0.6336615200000000  0.4407144100000000   0.0000000000000000  0.8663384800000000  0.5592855900000000   0.0000000000000000  0.8663384800000000  0.9407144100000000   0.5000000000000000  0.6988347500000001  0.7500000000000000   0.5000000000000000  0.6336615200000000  0.0592855900000000   0.5000000000000000  0.4529287000000000  0.3800004600000000   0.0000000000000000  0.3086203600000000  0.5732888300000001   0.5000000000000000  0.1913796400000000  0.4267111700000000   0.0000000000000000  0.3086203600000000  0.9267111700000000   0.5000000000000000  0.2644547500000000  0.7500000000000000   0.5000000000000000  0.1913796400000000  0.0732888300000000   0.5000000000000000  0.4529287000000000  0.1199995400000000   0.0000000000000000  0.0470713000000000  0.8800004600000000   0.0000000000000000  0.2355452500000000  0.2500000000000000   0.0000000000000000  0.0470713000000000  0.6199995400000000   0.0000000000000000  0.9529287000000000  0.3800004600000000   0.5000000000000000  0.8086203600000000  0.5732888300000001   0.0000000000000000  0.6913796400000001  0.4267111700000000   0.5000000000000000  0.8086203600000000  0.9267111700000000   0.0000000000000000  0.7644547500000000  0.7500000000000000   0.0000000000000000  0.6913796400000001  0.0732888300000000   0.0000000000000000  0.9529287000000000  0.1199995400000000   0.5000000000000000  0.5470713000000000  0.8800004600000000   0.5000000000000000  0.7355452499999999  0.2500000000000000   0.5000000000000000  0.5470713000000000  0.6199995400000000vasp-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     5     2     2 0.000 0.000 0.000