# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/68e6f616-590e-4af6-8e33-5653d6ec14f9/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 571668](https://mdr.nims.go.jp/datasets/096b5e25-a98b-4361-87b5-9451644e5173)

## 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     4.2217237499999998    0.0000000000000000    0.0000000000000000    -2.1108618699999999    3.6561200000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   82.2112010499999997 Cd I  12  24Direct   0.0000000000000000  0.0000000000000000  0.0208753000000000   0.3333333300000000  0.6666666700000000  0.3541248300000000   0.3333333300000000  0.6666666700000000  0.4374800800000000   0.3333333300000000  0.6666666700000000  0.1041857900000000   0.3333333300000000  0.6666666700000000  0.5208423200000001   0.3333333300000000  0.6666666700000000  0.7708007100000001   0.3333333300000000  0.6666666700000000  0.8542264300000000   0.0000000000000000  0.0000000000000000  0.2708157100000000   0.3333333300000000  0.6666666700000000  0.9375661100000000   0.0000000000000000  0.0000000000000000  0.6041057800000000   0.3333333300000000  0.6666666700000000  0.6874123500000000   0.3333333300000000  0.6666666700000000  0.1875418800000000   0.0000000000000000  0.0000000000000000  0.8334888200000000   0.6666666700000000  0.3333333300000000  0.7915437000000000   0.0000000000000000  0.0000000000000000  0.3333864400000000   0.0000000000000000  0.0000000000000000  0.0834463200000000   0.6666666700000000  0.3333333300000000  0.4582216000000000   0.6666666700000000  0.3333333300000000  0.2082831800000000   0.6666666700000000  0.3333333300000000  0.9583078300000000   0.0000000000000000  0.0000000000000000  0.9168322400000000   0.0000000000000000  0.0000000000000000  0.7500629200000000   0.3333333300000000  0.6666666700000000  0.5833703400000000   0.6666666700000000  0.3333333300000000  0.5415841400000000   0.6666666700000000  0.3333333300000000  0.1249273100000000   0.6666666700000000  0.3333333300000000  0.0416175100000000   0.3333333300000000  0.6666666700000000  0.0001402800000000   0.6666666700000000  0.3333333300000000  0.2915581800000000   0.6666666700000000  0.3333333300000000  0.3748664400000000   0.6666666700000000  0.3333333300000000  0.6248484999999999   0.0000000000000000  0.0000000000000000  0.4167423700000000   0.6666666700000000  0.3333333300000000  0.7081555600000000   0.3333333300000000  0.6666666700000000  0.2500809000000000   0.0000000000000000  0.0000000000000000  0.6666733899999999   0.0000000000000000  0.0000000000000000  0.5001095400000000   0.0000000000000000  0.0000000000000000  0.1668082300000000   0.6666666700000000  0.3333333300000000  0.8749670000000001vasp-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