# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4c4f9d7b-61ff-426a-8dcc-5773df6f8792/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 571646](https://mdr.nims.go.jp/datasets/04ceb016-b2d0-4e08-83d5-eb1cb2bf27b9)

## 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     4.2219310700000001    0.0000000000000000    0.0000000000000000    -2.1109655300000001    3.6562995599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   82.1604108399999973 Cd I  12  24Direct   0.3333333300000000  0.6666666700000000  0.9375065400000000   0.6666666700000000  0.3333333300000000  0.0208523600000000   0.6666666700000000  0.3333333300000000  0.1875025800000000   0.6666666700000000  0.3333333300000000  0.5208377600000000   0.6666666700000000  0.3333333300000000  0.3541729300000000   0.3333333300000000  0.6666666700000000  0.2708302900000000   0.3333333300000000  0.6666666700000000  0.7708216700000000   0.0000000000000000  0.0000000000000000  0.8541600200000000   0.3333333300000000  0.6666666700000000  0.1041688000000000   0.0000000000000000  0.0000000000000000  0.6874954799999999   0.3333333300000000  0.6666666700000000  0.6041672900000000   0.3333333300000000  0.6666666700000000  0.4375008900000000   0.0000000000000000  0.0000000000000000  0.1667488700000000   0.6666666700000000  0.3333333300000000  0.7082444600000000   0.3333333300000000  0.6666666700000000  0.6667447399999999   0.6666666700000000  0.3333333300000000  0.4582497300000000   0.0000000000000000  0.0000000000000000  0.4167490400000000   0.3333333300000000  0.6666666700000000  0.2082491700000000   0.0000000000000000  0.0000000000000000  0.9167528900000000   0.6666666700000000  0.3333333300000000  0.8749097700000000   0.6666666700000000  0.3333333300000000  0.6249143100000000   0.0000000000000000  0.0000000000000000  0.5834170300000000   0.3333333300000000  0.6666666700000000  0.5415854500000000   0.3333333300000000  0.6666666700000000  0.0415980000000000   0.0000000000000000  0.0000000000000000  0.0000980200000000   0.0000000000000000  0.0000000000000000  0.0834156600000000   0.6666666700000000  0.3333333300000000  0.9582579700000000   0.0000000000000000  0.0000000000000000  0.3334191500000000   0.6666666700000000  0.3333333300000000  0.2915791900000000   0.3333333300000000  0.6666666700000000  0.8334090400000000   0.0000000000000000  0.0000000000000000  0.7500697100000000   0.6666666700000000  0.3333333300000000  0.7915713600000001   0.6666666700000000  0.3333333300000000  0.1249175400000000   0.0000000000000000  0.0000000000000000  0.5000842999999999   0.3333333300000000  0.6666666700000000  0.3749205900000000   0.0000000000000000  0.0000000000000000  0.2500774500000000vasp-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