# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8f76d18d-237e-4277-8ecd-087d717f068a/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 / R-3m (166) / materials id 573588](https://mdr.nims.go.jp/datasets/f15fc911-dd27-482b-a59b-357641c8029c)

## 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     4.2217744599999998    0.0000000000000000    0.0000000000000000    -2.1108872299999999    3.6561639399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   82.2082820300000066 Cd I  12  24Direct   0.0000000000000000  0.0000000000000000  0.4583428700000000   0.6666666700000000  0.3333333300000000  0.2916614800000000   0.6666666700000000  0.3333333300000000  0.3750051900000000   0.0000000000000000  0.0000000000000000  0.5416571299999999   0.6666666700000000  0.3333333300000000  0.7916761999999999   0.3333333300000000  0.6666666700000000  0.6249948100000000   0.3333333300000000  0.6666666700000000  0.7083385200000001   0.6666666700000000  0.3333333300000000  0.8749904700000000   0.3333333300000000  0.6666666700000000  0.1250095300000000   0.0000000000000000  0.0000000000000000  0.9583281400000000   0.0000000000000000  0.0000000000000000  0.0416718600000000   0.3333333300000000  0.6666666700000000  0.2083238000000000   0.6666666700000000  0.3333333300000000  0.4790788900000000   0.3333333300000000  0.6666666700000000  0.3542652800000000   0.6666666700000000  0.3333333300000000  0.5623977400000000   0.3333333300000000  0.6666666700000000  0.4376022600000000   0.0000000000000000  0.0000000000000000  0.3957476000000000   0.3333333300000000  0.6666666700000000  0.2709190700000000   0.0000000000000000  0.0000000000000000  0.3124013900000000   0.3333333300000000  0.6666666700000000  0.5209211100000000   0.3333333300000000  0.6666666700000000  0.8124122200000000   0.0000000000000000  0.0000000000000000  0.6875986100000000   0.3333333300000000  0.6666666700000000  0.8957310800000000   0.0000000000000000  0.0000000000000000  0.7709355900000000   0.6666666700000000  0.3333333300000000  0.7290809300000001   0.0000000000000000  0.0000000000000000  0.6042524000000000   0.6666666700000000  0.3333333300000000  0.6457347200000000   0.0000000000000000  0.0000000000000000  0.8542544500000000   0.0000000000000000  0.0000000000000000  0.1457455500000000   0.6666666700000000  0.3333333300000000  0.0209319500000000   0.0000000000000000  0.0000000000000000  0.2290644100000000   0.6666666700000000  0.3333333300000000  0.1042689200000000   0.3333333300000000  0.6666666700000000  0.0624142600000000   0.6666666700000000  0.3333333300000000  0.9375857400000001   0.3333333300000000  0.6666666700000000  0.9790680500000000   0.6666666700000000  0.3333333300000000  0.1875877800000000vasp-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