# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eaee4e6c-1718-4905-95af-506be0a65420/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 680119](https://mdr.nims.go.jp/datasets/b81c5ec4-f83c-4499-94c5-09e38af4cae6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  15</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  30</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     4.2219094300000002    0.0000000000000000    0.0000000000000000    -2.1109547200000001    3.6562808200000001    0.0000000000000000     0.0000000000000000    0.0000000000000000  102.7163747999999970 Cd I  15  30Direct   0.0000000000000000  0.0000000000000000  0.0166536200000000   0.0000000000000000  0.0000000000000000  0.8166616200000000   0.3333333300000000  0.6666666700000000  0.6166689000000001   0.3333333300000000  0.6666666700000000  0.4166611300000000   0.0000000000000000  0.0000000000000000  0.6833389999999999   0.3333333300000000  0.6666666700000000  0.4833513200000000   0.0000000000000000  0.0000000000000000  0.2833232200000000   0.0000000000000000  0.0000000000000000  0.3500113300000000   0.3333333300000000  0.6666666700000000  0.2166530000000000   0.3333333300000000  0.6666666700000000  0.0833189700000000   0.0000000000000000  0.0000000000000000  0.1499897500000000   0.3333333300000000  0.6666666700000000  0.8833235600000000   0.3333333300000000  0.6666666700000000  0.7500023099999999   0.3333333300000000  0.6666666700000000  0.9499978500000000   0.0000000000000000  0.0000000000000000  0.5500090200000001   0.6666666700000000  0.3333333300000000  0.5666099000000000   0.3333333300000000  0.6666666700000000  0.8000677899999999   0.6666666700000000  0.3333333300000000  0.1665920500000000   0.6666666700000000  0.3333333300000000  0.3666109200000000   0.6666666700000000  0.3333333300000000  0.8999238600000000   0.6666666700000000  0.3333333300000000  0.9665990000000000   0.6666666700000000  0.3333333300000000  0.2332552600000000   0.3333333300000000  0.6666666700000000  0.5334151600000000   0.0000000000000000  0.0000000000000000  0.4000656000000000   0.6666666700000000  0.3333333300000000  0.6999397199999999   0.0000000000000000  0.0000000000000000  0.8667275000000000   0.6666666700000000  0.3333333300000000  0.7666036400000000   0.3333333300000000  0.6666666700000000  0.6667451099999999   0.0000000000000000  0.0000000000000000  0.4667588000000000   0.0000000000000000  0.0000000000000000  0.7334078300000000   0.6666666700000000  0.3333333300000000  0.6332702500000000   0.0000000000000000  0.0000000000000000  0.2000583500000000   0.6666666700000000  0.3333333300000000  0.0999218800000000   0.0000000000000000  0.0000000000000000  0.6000745100000000   0.3333333300000000  0.6666666700000000  0.0000596700000000   0.3333333300000000  0.6666666700000000  0.1333953000000000   0.0000000000000000  0.0000000000000000  0.0667236300000000   0.6666666700000000  0.3333333300000000  0.0332559300000000   0.3333333300000000  0.6666666700000000  0.2667266300000000   0.6666666700000000  0.3333333300000000  0.2999242500000000   0.3333333300000000  0.6666666700000000  0.3334203000000000   0.0000000000000000  0.0000000000000000  0.9334059500000000   0.6666666700000000  0.3333333300000000  0.8332627000000000   0.6666666700000000  0.3333333300000000  0.4332619900000000   0.6666666700000000  0.3333333300000000  0.4999519100000000vasp-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