# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9ff868e9-2cb2-4a79-bcc7-5679f794938d/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 573608](https://mdr.nims.go.jp/datasets/ad105a55-4a92-4a80-9e82-47311a50b5b6)

## 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     4.2218002200000004    0.0000000000000000    0.0000000000000000    -2.1109001100000002    3.6561862399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   82.2045585099999983 Cd I  12  24Direct   0.3333333300000000  0.6666666700000000  0.2500120300000000   0.3333333300000000  0.6666666700000000  0.0833213000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.0000000000000000  0.0000000000000000  0.5833453700000000   0.0000000000000000  0.0000000000000000  0.4166546300000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.9166787000000000   0.6666666700000000  0.3333333300000000  0.7499879700000001   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000   0.0000000000000000  0.0000000000000000  0.1040576100000000   0.3333333300000000  0.6666666700000000  0.0207435300000000   0.0000000000000000  0.0000000000000000  0.1874055900000000   0.0000000000000000  0.0000000000000000  0.2707538500000000   0.3333333300000000  0.6666666700000000  0.3125898000000000   0.6666666700000000  0.3333333300000000  0.0625794800000000   0.6666666700000000  0.3333333300000000  0.1459277400000000   0.6666666700000000  0.3333333300000000  0.2292757200000000   0.6666666700000000  0.3333333300000000  0.4373909400000000   0.0000000000000000  0.0000000000000000  0.3540768600000000   0.6666666700000000  0.3333333300000000  0.5207389200000000   0.6666666700000000  0.3333333300000000  0.6040871900000000   0.0000000000000000  0.0000000000000000  0.6459231400000001   0.3333333300000000  0.6666666700000000  0.3959128100000000   0.3333333300000000  0.6666666700000000  0.4792610800000000   0.3333333300000000  0.6666666700000000  0.5626090600000000   0.3333333300000000  0.6666666700000000  0.7707242800000000   0.6666666700000000  0.3333333300000000  0.6874102000000000   0.3333333300000000  0.6666666700000000  0.8540722600000000   0.3333333300000000  0.6666666700000000  0.9374205200000000   0.6666666700000000  0.3333333300000000  0.9792564700000000   0.0000000000000000  0.0000000000000000  0.7292461500000000   0.0000000000000000  0.0000000000000000  0.8125944100000000   0.0000000000000000  0.0000000000000000  0.8959423900000000vasp-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