# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/45be73bd-14a2-4a08-987b-4715539ec5bb/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 Li7NbN4 / Pa-3 (205) / materials id 14827](https://mdr.nims.go.jp/datasets/4395fc36-bd0c-4c98-a22c-270a971b9a39)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  56</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  32</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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 Li N Nb   1.0     9.7450658600000004    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7450658600000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7450658600000004 Li N Nb  56  32   8Direct   0.1313312600000000  0.3686687400000000  0.6313312600000001   0.3686687400000000  0.6313312600000001  0.1313312600000000   0.6313312600000001  0.1313312600000000  0.3686687400000000   0.8686687399999999  0.8686687399999999  0.8686687399999999   0.8686687399999999  0.6313312600000001  0.3686687400000000   0.6313312600000001  0.3686687400000000  0.8686687399999999   0.3686687400000000  0.8686687399999999  0.6313312600000001   0.1313312600000000  0.1313312600000000  0.1313312600000000   0.6206526000000000  0.8995521100000000  0.6315631400000000   0.1206526000000000  0.6004478900000000  0.3684368600000000   0.3793474000000000  0.3995521100000000  0.8684368600000000   0.6004478900000000  0.3684368600000000  0.1206526000000000   0.8684368600000000  0.3793474000000000  0.3995521100000000   0.3684368600000000  0.1206526000000000  0.6004478900000000   0.8995521100000000  0.6315631400000000  0.6206526000000000   0.6315631400000000  0.6206526000000000  0.8995521100000000   0.3995521100000000  0.8684368600000000  0.3793474000000000   0.1004478900000000  0.1315631400000000  0.8793474000000000   0.1315631400000000  0.8793474000000000  0.1004478900000000   0.8793474000000000  0.1004478900000000  0.1315631400000000   0.3793474000000000  0.1004478900000000  0.3684368600000000   0.8793474000000000  0.3995521100000000  0.6315631400000000   0.6206526000000000  0.6004478900000000  0.1315631400000000   0.6398623999999999  0.1163255600000000  0.8689947200000000   0.3995521100000000  0.6315631400000000  0.8793474000000000   0.6315631400000000  0.8793474000000000  0.3995521100000000   0.1004478900000000  0.3684368600000000  0.3793474000000000   0.3684368600000000  0.3793474000000000  0.1004478900000000   0.6004478900000000  0.1315631400000000  0.6206526000000000   0.8995521100000000  0.8684368600000000  0.1206526000000000   0.8684368600000000  0.1206526000000000  0.8995521100000000   0.1206526000000000  0.8995521100000000  0.8684368600000000   0.1310052800000000  0.1398624000000000  0.3836744400000000   0.6310052800000000  0.3601376000000000  0.6163255599999999   0.8689947200000000  0.6398623999999999  0.1163255600000000   0.3601376000000000  0.6163255599999999  0.6310052800000000   0.1163255600000000  0.8689947200000000  0.6398623999999999   0.6163255599999999  0.6310052800000000  0.3601376000000000   0.1398624000000000  0.3836744400000000  0.1310052800000000   0.3836744400000000  0.1310052800000000  0.1398624000000000   0.6310052800000000  0.1398624000000000  0.1163255600000000   0.1163255600000000  0.6310052800000000  0.1398624000000000   0.1398624000000000  0.1163255600000000  0.6310052800000000   0.3601376000000000  0.8836744400000001  0.1310052800000000   0.6163255599999999  0.8689947200000000  0.8601376000000001   0.8601376000000001  0.6163255599999999  0.8689947200000000   0.3836744400000000  0.3689947200000000  0.6398623999999999   0.8836744400000001  0.1310052800000000  0.3601376000000000   0.6398623999999999  0.3836744400000000  0.3689947200000000   0.1310052800000000  0.3601376000000000  0.8836744400000001   0.3689947200000000  0.6398623999999999  0.3836744400000000   0.8689947200000000  0.8601376000000001  0.6163255599999999   0.3689947200000000  0.8601376000000001  0.8836744400000001   0.8836744400000001  0.3689947200000000  0.8601376000000001   0.8601376000000001  0.8836744400000001  0.3689947200000000   0.1315631400000000  0.6206526000000000  0.6004478900000000   0.2568557600000000  0.2431442400000000  0.7568557600000000   0.2431442400000000  0.7568557600000000  0.2568557600000000   0.7568557600000000  0.2568557600000000  0.2431442400000000   0.7431442400000000  0.7431442400000000  0.7431442400000000   0.7431442400000000  0.7568557600000000  0.2431442400000000   0.7568557600000000  0.2431442400000000  0.7431442400000000   0.2431442400000000  0.7431442400000000  0.7568557600000000   0.2568557600000000  0.2568557600000000  0.2568557600000000   0.7549205300000000  0.0128776200000000  0.5090079500000000   0.2549205300000000  0.4871223800000000  0.4909920500000000   0.2450794700000000  0.5128776200000000  0.9909920500000000   0.4871223800000000  0.4909920500000000  0.2549205300000000   0.9909920500000000  0.2450794700000000  0.5128776200000000   0.4909920500000000  0.2549205300000000  0.4871223800000000   0.0128776200000000  0.5090079500000000  0.7549205300000000   0.5090079500000000  0.7549205300000000  0.0128776200000000   0.5128776200000000  0.9909920500000000  0.2450794700000000   0.9871223800000000  0.0090079500000000  0.7450794700000001   0.0090079500000000  0.7450794700000001  0.9871223800000000   0.7450794700000001  0.9871223800000000  0.0090079500000000   0.2450794700000000  0.9871223800000000  0.4909920500000000   0.7450794700000001  0.5128776200000000  0.5090079500000000   0.7549205300000000  0.4871223800000000  0.0090079500000000   0.5128776200000000  0.5090079500000000  0.7450794700000001   0.0090079500000000  0.7549205300000000  0.4871223800000000   0.5090079500000000  0.7450794700000001  0.5128776200000000   0.9871223800000000  0.4909920500000000  0.2450794700000000   0.4909920500000000  0.2450794700000000  0.9871223800000000   0.4871223800000000  0.0090079500000000  0.7549205300000000   0.0128776200000000  0.9909920500000000  0.2549205300000000   0.9909920500000000  0.2549205300000000  0.0128776200000000   0.2549205300000000  0.0128776200000000  0.9909920500000000   0.3726493000000000  0.1273507000000000  0.8726493000000000   0.1273507000000000  0.8726493000000000  0.3726493000000000   0.8726493000000000  0.3726493000000000  0.1273507000000000   0.6273507000000000  0.6273507000000000  0.6273507000000000   0.6273507000000000  0.8726493000000000  0.1273507000000000   0.8726493000000000  0.1273507000000000  0.6273507000000000   0.1273507000000000  0.6273507000000000  0.8726493000000000   0.3726493000000000  0.3726493000000000  0.3726493000000000vasp-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     2     2 0.000 0.000 0.000