# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa269627-8d54-4197-a3e5-acfb59d40d66/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 / P3m1 (156) / materials id 571654](https://mdr.nims.go.jp/datasets/f048dc55-f015-4ad3-9ab7-b83c29bfc205)

## 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     4.2216463299999996    0.0000000000000000    0.0000000000000000    -2.1108231700000002    3.6560529700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   82.1773731199999986 Cd I  12  24Direct   0.0000000000000000  0.0000000000000000  0.2708362500000000   0.6666666700000000  0.3333333300000000  0.0208543500000000   0.6666666700000000  0.3333333300000000  0.1875016500000000   0.0000000000000000  0.0000000000000000  0.8541590400000000   0.0000000000000000  0.0000000000000000  0.1041502100000000   0.6666666700000000  0.3333333300000000  0.3541842200000000   0.0000000000000000  0.0000000000000000  0.5208355000000000   0.0000000000000000  0.0000000000000000  0.7708130000000000   0.6666666700000000  0.3333333300000000  0.9374817400000000   0.6666666700000000  0.3333333300000000  0.6875161900000000   0.0000000000000000  0.0000000000000000  0.4374767400000000   0.6666666700000000  0.3333333300000000  0.6041602800000000   0.0000000000000000  0.0000000000000000  0.1667562800000000   0.6666666700000000  0.3333333300000000  0.8334192000000000   0.3333333300000000  0.6666666700000000  0.7915637100000000   0.6666666700000000  0.3333333300000000  0.0834062900000000   0.3333333300000000  0.6666666700000000  0.4582273500000000   0.3333333300000000  0.6666666700000000  0.2082558000000000   0.3333333300000000  0.6666666700000000  0.9582336000000000   0.0000000000000000  0.0000000000000000  0.6667747100000000   0.6666666700000000  0.3333333300000000  0.5000968500000000   0.6666666700000000  0.3333333300000000  0.7500673800000000   0.0000000000000000  0.0000000000000000  0.9167345200000000   0.0000000000000000  0.0000000000000000  0.5834143300000000   0.3333333300000000  0.6666666700000000  0.5415851800000000   0.3333333300000000  0.6666666700000000  0.1249042900000000   0.3333333300000000  0.6666666700000000  0.0416050000000000   0.0000000000000000  0.0000000000000000  0.0001143400000000   0.3333333300000000  0.6666666700000000  0.2915882500000000   0.3333333300000000  0.6666666700000000  0.3749351600000000   0.0000000000000000  0.0000000000000000  0.3334397000000000   0.3333333300000000  0.6666666700000000  0.6249113200000000   0.6666666700000000  0.3333333300000000  0.4167311100000000   0.3333333300000000  0.6666666700000000  0.7082661299999999   0.6666666700000000  0.3333333300000000  0.2500921900000000   0.3333333300000000  0.6666666700000000  0.8749081000000000vasp-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