# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cdddd449-2c02-4d24-bd9e-12ecddc2074b/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 Li2CdCl4 / Imma (74) / materials id 38008](https://mdr.nims.go.jp/datasets/7bde326c-4bb4-4f7d-bc8f-b0befe16b164)

## 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>  16</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </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>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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 Cd Cl Li   1.0     7.3783521900000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.6236332800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4820863099999997 Cd Cl Li   4  16   8Direct   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.9811078600000001  0.7452045199999999   0.2525487200000000  0.2500000000000000  0.0039630100000000   0.5000000000000000  0.0188921400000000  0.2452045200000000   0.7474512799999999  0.2500000000000000  0.0039630100000000   0.2525487200000000  0.7500000000000000  0.9960369900000000   0.5000000000000000  0.9811078600000001  0.7547954800000000   0.7474512799999999  0.7500000000000000  0.9960369900000000   0.0000000000000000  0.0188921400000000  0.2547954800000000   0.5000000000000000  0.4811078600000000  0.2452045200000000   0.7525487200000001  0.7500000000000000  0.5039630100000000   0.0000000000000000  0.5188921399999999  0.7452045199999999   0.2474512800000000  0.7500000000000000  0.5039630100000000   0.7525487200000001  0.2500000000000000  0.4960369900000000   0.0000000000000000  0.4811078600000000  0.2547954800000000   0.2474512800000000  0.2500000000000000  0.4960369900000000   0.5000000000000000  0.5188921399999999  0.7547954800000000   0.0000000000000000  0.2500000000000000  0.8578125500000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.7500000000000000  0.1421874500000000   0.5000000000000000  0.7500000000000000  0.3578125500000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.2500000000000000  0.6421874500000000vasp-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