# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d6081add-aeb8-4904-a9e4-d81373bf2bab/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 Li2MgCl4 / Imma (74) / materials id 38684](https://mdr.nims.go.jp/datasets/5667838c-d3f0-420c-b24d-08244f3ed45f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </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 Mg   1.0     7.3633266800000001    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2570595899999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3540755499999992 Cl Li Mg  16   8   4Direct   0.5000000000000000  0.4872209500000000  0.7481529099999999   0.5000000000000000  0.0127790500000000  0.7481529099999999   0.7346565600000000  0.2500000000000000  0.5125951600000000   0.2653434400000000  0.2500000000000000  0.5125951600000000   0.7346565600000000  0.7500000000000000  0.4874048400000000   0.2653434400000000  0.7500000000000000  0.4874048400000000   0.5000000000000000  0.9872209500000000  0.2518470900000000   0.5000000000000000  0.5127790500000000  0.2518470900000000   0.0000000000000000  0.9872209500000000  0.2481529100000000   0.0000000000000000  0.5127790500000000  0.2481529100000000   0.2346565600000000  0.7500000000000000  0.0125951600000000   0.7653434400000000  0.7500000000000000  0.0125951600000000   0.2346565600000000  0.2500000000000000  0.9874048400000000   0.7653434400000000  0.2500000000000000  0.9874048400000000   0.0000000000000000  0.4872209500000000  0.7518470900000001   0.0000000000000000  0.0127790500000000  0.7518470900000001   0.5000000000000000  0.7500000000000000  0.8898989200000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.1101010800000000   0.0000000000000000  0.2500000000000000  0.3898989200000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.6101010800000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000vasp-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     2 0.000 0.000 0.000