# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9ccf0f6a-7589-47b4-bd59-3c796bcea8b5/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 Li7VN4 / P4_2/nmc (137) / materials id 582259](https://mdr.nims.go.jp/datasets/74affa68-c1a0-4534-af78-af5e6304cbd0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   4</c><c>V </c><c>     50.94100000</c><c>     11.00000000</c><c>  PAW_PBE V_pv 07Sep2000                </c></rc>    <rc><c>  16</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 V N   1.0     6.6934297300000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.6934297300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.8311954600000000 Li V N  14   2   8Direct   0.0000000000000000  0.5000000000000000  0.5797272900000000   0.7636337500000000  0.2363662500000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.9202727100000000   0.2363662500000000  0.7636337500000000  0.0000000000000000   0.7363662500000000  0.2636337500000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0797272900000000   0.7363662500000000  0.7363662500000000  0.5000000000000000   0.2636337500000000  0.2636337500000000  0.5000000000000000   0.2363662500000000  0.2363662500000000  0.0000000000000000   0.7636337500000000  0.7636337500000000  0.0000000000000000   0.2636337500000000  0.7363662500000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.4202727100000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2258897000000000  0.0000000000000000  0.7127747099999999   0.5000000000000000  0.2741103000000000  0.2127747100000000   0.2741103000000000  0.5000000000000000  0.7872252900000000   0.7741103000000000  0.0000000000000000  0.7127747099999999   0.7258897000000000  0.5000000000000000  0.7872252900000000   0.0000000000000000  0.7741103000000000  0.2872252900000000   0.5000000000000000  0.7258897000000000  0.2127747100000000   0.0000000000000000  0.2258897000000000  0.2872252900000000vasp-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     3     4 0.000 0.000 0.000