# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/46779564-d695-4c56-bb34-45d071f76ee5/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 Li4NCl / R-3m (166) / materials id 29149](https://mdr.nims.go.jp/datasets/b0a2d2f5-f155-4f93-b7dd-d7010fbe1232)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     1 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>  12</c><c>N </c><c>     14.00100000</c><c>      5.00000000</c><c>  PAW_PBE N 08Apr2002                   </c></rc>    <rc><c>  12</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </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 N Cl   1.0     3.6086270400000000    0.0000000000000000    0.0000000000000000    -1.8043135200000000    3.1251626899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.5911589600000013 Li N Cl  12   3   3Direct   0.0000000000000000  0.0000000000000000  0.0971984000000000   0.6666666700000000  0.3333333300000000  0.2361349300000000   0.3333333300000000  0.6666666700000000  0.0122141000000000   0.3333333300000000  0.6666666700000000  0.3211192300000000   0.6666666700000000  0.3333333300000000  0.4305317400000000   0.3333333300000000  0.6666666700000000  0.5694682600000001   0.0000000000000000  0.0000000000000000  0.3455474400000000   0.0000000000000000  0.0000000000000000  0.6544525600000000   0.3333333300000000  0.6666666700000000  0.7638650700000000   0.0000000000000000  0.0000000000000000  0.9028016000000000   0.6666666700000000  0.3333333300000000  0.6788807700000000   0.6666666700000000  0.3333333300000000  0.9877859000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.8333333300000000vasp-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     6     6     1 0.000 0.000 0.000