# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cff9a529-65b2-4134-9aee-1c8ab5b16227/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 Li6I3N / Cm (8) / materials id 675488](https://mdr.nims.go.jp/datasets/d281f332-b069-4aba-b8b4-d3c08d45aa0c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>   8</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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li I N   1.0     9.2828663500000008    0.0000000000000000   -0.0129583000000000     0.0000000000000000    9.5273597999999993    0.0000000000000000    -4.6350733899999996    0.0000000000000000    4.6480002699999998 Li I N  12   6   2Direct   0.2785877100000000  0.0000000000000000  0.4120701200000000   0.5122777700000001  0.7015164500000000  0.0245508100000000   0.1334858800000000  0.0000000000000000  0.8794369399999999   0.8910841400000000  0.0000000000000000  0.1696587300000000   0.7459649600000000  0.0000000000000000  0.6370446000000001   0.5122777700000001  0.2984835500000000  0.0245508100000000   0.7785877100000000  0.5000000000000000  0.4120701200000000   0.0122777700000000  0.2015164500000000  0.0245508100000000   0.6334858800000001  0.5000000000000000  0.8794369399999999   0.3910841400000000  0.5000000000000000  0.1696587300000000   0.2459649600000000  0.5000000000000000  0.6370446000000001   0.0122777700000000  0.7984835500000000  0.0245508100000000   0.5122787900000000  0.7499945200000000  0.5245790100000001   0.5122815300000000  0.0000000000000000  0.0245762200000000   0.5122787900000000  0.2500054800000000  0.5245790100000001   0.0122787900000000  0.2499945200000000  0.5245790100000001   0.0122815300000000  0.5000000000000000  0.0245762200000000   0.0122787900000000  0.7500054800000000  0.5245790100000001   0.0122826900000000  0.0000000000000000  0.0245537400000000   0.5122826899999999  0.5000000000000000  0.0245537400000000vasp-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     3     2     4 0.000 0.000 0.000