# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c5f006c3-e596-4e97-bc56-261af6d300eb/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 571607](https://mdr.nims.go.jp/datasets/a0729d4a-1ae9-47be-9a36-c54512e28261)

## 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     4.2220018300000000    0.0000000000000000    0.0000000000000000    -2.1110009100000000    3.6563608300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   82.1617187800000011 Cd I  12  24Direct   0.6666666700000000  0.3333333300000000  0.9374926500000000   0.6666666700000000  0.3333333300000000  0.6041612500000000   0.0000000000000000  0.0000000000000000  0.0208494500000000   0.0000000000000000  0.0000000000000000  0.1875110400000000   0.3333333300000000  0.6666666700000000  0.8541577400000000   0.0000000000000000  0.0000000000000000  0.3541780500000000   0.6666666700000000  0.3333333300000000  0.2708297500000000   0.3333333300000000  0.6666666700000000  0.5208308600000000   0.0000000000000000  0.0000000000000000  0.6875136700000000   0.6666666700000000  0.3333333300000000  0.1041672000000000   0.6666666700000000  0.3333333300000000  0.7708269400000000   0.6666666700000000  0.3333333300000000  0.4374959000000000   0.3333333300000000  0.6666666700000000  0.1667579400000000   0.0000000000000000  0.0000000000000000  0.9582449000000000   0.0000000000000000  0.0000000000000000  0.4582415700000000   0.3333333300000000  0.6666666700000000  0.4167478100000000   0.6666666700000000  0.3333333300000000  0.2082579900000000   0.6666666700000000  0.3333333300000000  0.7082607200000000   0.3333333300000000  0.6666666700000000  0.6667604300000001   0.0000000000000000  0.0000000000000000  0.6249128100000000   0.0000000000000000  0.0000000000000000  0.7915729300000001   0.0000000000000000  0.0000000000000000  0.8749074000000000   0.3333333300000000  0.6666666700000000  0.9167376600000000   0.3333333300000000  0.6666666700000000  0.5834067600000000   0.6666666700000000  0.3333333300000000  0.0415967100000000   0.3333333300000000  0.6666666700000000  0.7500785700000000   0.3333333300000000  0.6666666700000000  0.0834160100000000   0.3333333300000000  0.6666666700000000  0.3334247800000000   0.6666666700000000  0.3333333300000000  0.3749252500000000   0.0000000000000000  0.0000000000000000  0.2915796700000000   0.6666666700000000  0.3333333300000000  0.8334081900000000   0.3333333300000000  0.6666666700000000  0.0000960000000000   0.0000000000000000  0.0000000000000000  0.5415808100000000   0.0000000000000000  0.0000000000000000  0.1249140500000000   0.6666666700000000  0.3333333300000000  0.5000807199999999   0.3333333300000000  0.6666666700000000  0.2500758600000000vasp-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