# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1e7f4b97-874e-47d3-9403-a99e97f58327/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 Li3H3N2 / Pm (6) / materials id 977164](https://mdr.nims.go.jp/datasets/91c4317c-feda-428d-8c9c-e3f7289670cb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     6     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  54</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  54</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  36</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 H N   1.0     3.6661376899999998    0.0000000000000000    0.0248387300000000     0.0000000000000000    3.3838808000000000    0.0000000000000000    -0.1270438400000000    0.0000000000000000    5.1110438399999998 Li H N   3   3   2Direct   0.5427152800000000  0.0000000000000000  0.2361400700000000   0.0376530900000000  0.5000000000000000  0.3153843800000000   0.3839652100000000  0.0000000000000000  0.6753888800000001   0.9589215900000000  0.7643588600000000  0.9139264800000000   0.7022285400000000  0.5000000000000000  0.6283658000000000   0.9589215900000000  0.2356411400000000  0.9139264800000000   0.0592639600000000  0.0000000000000000  0.0220387900000000   0.5183307300000000  0.5000000000000000  0.4708271100000000vasp-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     5     6     4 0.000 0.000 0.000