# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/15259be1-c64c-437b-9a45-4ff25818c27a/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 Li2ZnCl4 / Pnma (62) / materials id 23416](https://mdr.nims.go.jp/datasets/8f1c81d6-e353-4bdf-9092-fc477e19dcd4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 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 Cl Zn   1.0    12.6192144099999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.3153446600000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0269843900000000 Li Cl Zn   8  16   4Direct   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7676024800000000  0.7500000000000000  0.5031203500000000   0.7323975200000000  0.2500000000000000  0.0031203500000000   0.2323975200000000  0.2500000000000000  0.4968796500000000   0.2676024800000000  0.7500000000000000  0.9968796500000000   0.1663099000000000  0.9936421600000001  0.2488251300000000   0.8336901000000000  0.4936421600000000  0.7511748700000001   0.6663099000000000  0.5063578399999999  0.2511748700000000   0.4105897300000000  0.2500000000000000  0.2851129000000000   0.5894102700000000  0.7500000000000000  0.7148871000000000   0.9105897300000000  0.2500000000000000  0.2148871000000000   0.0746988700000000  0.2500000000000000  0.7476958499999999   0.0894102700000000  0.7500000000000000  0.7851129000000000   0.9253011300000000  0.7500000000000000  0.2523041500000000   0.5746988700000000  0.2500000000000000  0.7523041500000001   0.1663099000000000  0.5063578399999999  0.2488251300000000   0.4253011300000000  0.7500000000000000  0.2476958500000000   0.6663099000000000  0.9936421600000001  0.2511748700000000   0.8336901000000000  0.0063578400000000  0.7511748700000001   0.3336901000000000  0.4936421600000000  0.7488251299999999   0.3336901000000000  0.0063578400000000  0.7488251299999999   0.5885405200000000  0.7500000000000000  0.0842003700000000   0.0885405200000000  0.7500000000000000  0.4157996300000000   0.4114594800000000  0.2500000000000000  0.9157996300000000   0.9114594800000000  0.2500000000000000  0.5842003700000000vasp-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     2     3     3 0.000 0.000 0.000