# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/13b65a60-a733-4528-bcf4-fe8777d8ccfa/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 571603](https://mdr.nims.go.jp/datasets/4486c9fe-81f7-417d-b43b-b49d7544a5ec)

## 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     4.2218742999999996    0.0000000000000000    0.0000000000000000    -2.1109371499999998    3.6562503999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   82.1829026500000026 Cd I  12  24Direct   0.0000000000000000  0.0000000000000000  0.2708134300000000   0.0000000000000000  0.0000000000000000  0.9374809400000000   0.6666666700000000  0.3333333300000000  0.0208407800000000   0.6666666700000000  0.3333333300000000  0.7708161900000000   0.0000000000000000  0.0000000000000000  0.1041567900000000   0.0000000000000000  0.0000000000000000  0.8541525700000000   0.6666666700000000  0.3333333300000000  0.4375016100000000   0.6666666700000000  0.3333333300000000  0.1875169000000000   0.6666666700000000  0.3333333300000000  0.5208540500000001   0.6666666700000000  0.3333333300000000  0.6041643800000001   0.6666666700000000  0.3333333300000000  0.3541758800000000   0.0000000000000000  0.0000000000000000  0.6874942500000000   0.0000000000000000  0.0000000000000000  0.1667748500000000   0.6666666700000000  0.3333333300000000  0.8334086100000000   0.3333333300000000  0.6666666700000000  0.7915671000000000   0.0000000000000000  0.0000000000000000  0.4167620500000000   0.6666666700000000  0.3333333300000000  0.0834155400000000   0.3333333300000000  0.6666666700000000  0.4582478800000000   0.3333333300000000  0.6666666700000000  0.2082661600000000   0.3333333300000000  0.6666666700000000  0.9582306100000000   0.6666666700000000  0.3333333300000000  0.9167420400000000   0.0000000000000000  0.0000000000000000  0.5834270400000000   0.3333333300000000  0.6666666700000000  0.5416009100000000   0.3333333300000000  0.6666666700000000  0.1249073200000000   0.3333333300000000  0.6666666700000000  0.0415915900000000   0.0000000000000000  0.0000000000000000  0.7500749700000000   0.3333333300000000  0.6666666700000000  0.2915642600000000   0.3333333300000000  0.6666666700000000  0.3749240200000000   0.0000000000000000  0.0000000000000000  0.3334314100000000   0.3333333300000000  0.6666666700000000  0.6249138800000000   0.3333333300000000  0.6666666700000000  0.7082438799999999   0.0000000000000000  0.0000000000000000  0.0000984300000000   0.6666666700000000  0.3333333300000000  0.6667524499999999   0.6666666700000000  0.3333333300000000  0.2500722900000000   0.3333333300000000  0.6666666700000000  0.8749007900000000   0.0000000000000000  0.0000000000000000  0.5001140900000001vasp-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