# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6769efb5-c5fd-402a-aba9-08d1ec5c614e/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 CdI2 / P6_3mc (186) / materials id 570089](https://mdr.nims.go.jp/datasets/b0db72dc-97f4-40e3-b831-a2b7852d408f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  96</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 356.636800     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/POSCAR-unitcell Cd I   1.0     4.2218948599999999    0.0000000000000000    0.0000000000000000    -2.1109474200000000    3.6562681900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   82.1800594300000000 Cd I  12  24Direct   0.3333333300000000  0.6666666700000000  0.7708336300000000   0.3333333300000000  0.6666666700000000  0.0208154300000000   0.6666666700000000  0.3333333300000000  0.5208154300000001   0.6666666700000000  0.3333333300000000  0.9374987100000000   0.3333333300000000  0.6666666700000000  0.1875100000000000   0.6666666700000000  0.3333333300000000  0.2708336300000000   0.6666666700000000  0.3333333300000000  0.6875100000000001   0.3333333300000000  0.6666666700000000  0.3541671800000000   0.6666666700000000  0.3333333300000000  0.1041561100000000   0.3333333300000000  0.6666666700000000  0.6041561100000000   0.3333333300000000  0.6666666700000000  0.4374987100000000   0.6666666700000000  0.3333333300000000  0.8541671800000000   0.6666666700000000  0.3333333300000000  0.5834136700000000   0.3333333300000000  0.6666666700000000  0.9167604200000000   0.6666666700000000  0.3333333300000000  0.3334232000000000   0.0000000000000000  0.0000000000000000  0.2915850100000000   0.0000000000000000  0.0000000000000000  0.0415672500000000   0.3333333300000000  0.6666666700000000  0.0834136700000000   0.0000000000000000  0.0000000000000000  0.9582478400000000   0.0000000000000000  0.0000000000000000  0.7915850100000000   0.6666666700000000  0.3333333300000000  0.7500924300000000   0.0000000000000000  0.0000000000000000  0.5415672499999999   0.0000000000000000  0.0000000000000000  0.7082615200000000   0.3333333300000000  0.6666666700000000  0.6667682900000000   0.0000000000000000  0.0000000000000000  0.8749170400000000   0.0000000000000000  0.0000000000000000  0.6249083200000001   0.0000000000000000  0.0000000000000000  0.4582478400000000   0.3333333300000000  0.6666666700000000  0.5000739800000000   0.6666666700000000  0.3333333300000000  0.4167604200000000   0.3333333300000000  0.6666666700000000  0.8334232000000000   0.0000000000000000  0.0000000000000000  0.3749170400000000   0.6666666700000000  0.3333333300000000  0.0000739800000000   0.6666666700000000  0.3333333300000000  0.1667682900000000   0.0000000000000000  0.0000000000000000  0.2082615200000000   0.3333333300000000  0.6666666700000000  0.2500924300000000   0.0000000000000000  0.0000000000000000  0.1249083200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     5     5     1 0.000 0.000 0.000