# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b4d2a6b0-d873-44bc-8b21-4a8622d08b5d/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 Li6NCl3 / Cm (8) / materials id 34038](https://mdr.nims.go.jp/datasets/79ede7d4-d498-48c0-ba65-f9f9d77d52e2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  72</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>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 Cl Li N   1.0     6.3658475499999998    0.0000000000000000    0.0054534600000000     0.0000000000000000    3.6788024699999999    0.0000000000000000    -2.2811865700000000    0.0000000000000000   13.1334268000000005 Cl Li N   6  12   2Direct   0.2734848400000000  0.0000000000000000  0.7568707500000000   0.0412586700000000  0.5000000000000000  0.5072099999999999   0.2839441500000000  0.5000000000000000  0.2524609800000000   0.7734848400000001  0.5000000000000000  0.7568707500000000   0.5412586700000002  0.0000000000000000  0.5072099999999999   0.7839441500000000  0.0000000000000000  0.2524609800000000   0.3476786700000000  0.0000000000000000  0.9642551100000000   0.4690758800000000  0.5000000000000000  0.8383239800000000   0.0729125200000000  0.0000000000000000  0.1282247300000000   0.2360938300000000  0.0000000000000000  0.5855672700000000   0.9802123900000000  0.5000000000000000  0.3358617400000000   0.6934098200000001  0.0000000000000000  0.9987650600000000   0.8476786700000000  0.5000000000000000  0.9642551100000000   0.9690758800000000  0.0000000000000000  0.8383239800000000   0.5729125200000000  0.5000000000000000  0.1282247300000000   0.7360938299999999  0.5000000000000000  0.5855672700000000   0.4802123900000000  0.0000000000000000  0.3358617400000000   0.1934098200000000  0.5000000000000000  0.9987650600000000   0.0226734000000000  0.0000000000000000  0.9874604200000000   0.5226734000000000  0.5000000000000000  0.9874604200000000vasp-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     5     2 0.000 0.000 0.000