# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6c008535-d549-4cc4-a087-8512a48272c1/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 Li5NCl2 / P2/m (10) / materials id 37498](https://mdr.nims.go.jp/datasets/1e2125c9-e6e7-473e-92df-14ab516e07a3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     6     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  60</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     6.6516042000000004    0.0000000000000000   -0.0048050300000000     0.0000000000000000    3.6066708500000000    0.0000000000000000    -0.7825472300000000    0.0000000000000000    9.0747992499999999 Cl Li N   4  10   2Direct   0.1629272500000000  0.5000000000000000  0.6600538000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.8370727500000000  0.5000000000000000  0.3399462000000000   0.5251155900000000  0.5000000000000000  0.7322986800000000   0.9584362700000000  0.0000000000000000  0.7456246700000000   0.0415637300000000  0.0000000000000000  0.2543753300000000   0.6292632200000000  0.0000000000000000  0.4362936700000000   0.3259368800000000  0.0000000000000000  0.1079454000000000   0.6740631200000000  0.0000000000000000  0.8920546000000000   0.4748844100000000  0.5000000000000000  0.2677013200000000   0.2193622700000000  0.5000000000000000  0.3992475200000000   0.3707367800000000  0.0000000000000000  0.5637063300000000   0.7806377300000000  0.5000000000000000  0.6007524799999999   0.6608773200000000  0.0000000000000000  0.6673147100000000   0.3391226800000000  0.0000000000000000  0.3326852900000000vasp-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