# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b3453f1f-9bbc-4dca-8db8-0fd4d229bd9e/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 669360](https://mdr.nims.go.jp/datasets/d8ecbdce-852c-4b8b-bdb1-d54d698675ca)

## 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     4.2216575900000004    0.0000000000000000    0.0000000000000000    -2.1108287899999998    3.6560627200000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   82.1870895499999961 Cd I  12  24Direct   0.0000000000000000  0.0000000000000000  0.2708242600000000   0.6666666700000000  0.3333333300000000  0.5208059400000000   0.6666666700000000  0.3333333300000000  0.0208406300000000   0.0000000000000000  0.0000000000000000  0.4374864000000000   0.0000000000000000  0.0000000000000000  0.1041672500000000   0.6666666700000000  0.3333333300000000  0.3541749000000000   0.6666666700000000  0.3333333300000000  0.1874975300000000   0.6666666700000000  0.3333333300000000  0.9374865999999999   0.6666666700000000  0.3333333300000000  0.6875100400000000   0.6666666700000000  0.3333333300000000  0.7708444400000000   0.3333333300000000  0.6666666700000000  0.8541830800000000   0.6666666700000000  0.3333333300000000  0.6041588500000000   0.0000000000000000  0.0000000000000000  0.1667547800000000   0.3333333300000000  0.6666666700000000  0.7915941100000000   0.6666666700000000  0.3333333300000000  0.0834244700000000   0.3333333300000000  0.6666666700000000  0.4582351200000000   0.3333333300000000  0.6666666700000000  0.2082471300000000   0.3333333300000000  0.6666666700000000  0.9582314100000000   0.0000000000000000  0.0000000000000000  0.8334380400000000   0.0000000000000000  0.0000000000000000  0.6667691200000000   0.6666666700000000  0.3333333300000000  0.8749287200000000   0.0000000000000000  0.0000000000000000  0.9167434000000000   0.0000000000000000  0.0000000000000000  0.5834185900000000   0.3333333300000000  0.6666666700000000  0.5415525200000000   0.3333333300000000  0.6666666700000000  0.1249159700000000   0.3333333300000000  0.6666666700000000  0.0415888200000000   0.0000000000000000  0.0000000000000000  0.7501035899999999   0.3333333300000000  0.6666666700000000  0.2915724200000000   0.0000000000000000  0.0000000000000000  0.3334310500000000   0.3333333300000000  0.6666666700000000  0.3749223800000000   0.6666666700000000  0.3333333300000000  0.4167438900000000   0.3333333300000000  0.6666666700000000  0.7082551900000000   0.0000000000000000  0.0000000000000000  0.0001006700000000   0.6666666700000000  0.3333333300000000  0.2500819900000000   0.3333333300000000  0.6666666700000000  0.6249050000000000   0.0000000000000000  0.0000000000000000  0.5000616800000000vasp-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