# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4a9a834f-111b-4f1b-bb82-b3e77b0ff911/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 680118](https://mdr.nims.go.jp/datasets/9d80a920-fca0-4322-be9b-7bc2cc3ab917)

## 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     4.2218335199999997    0.0000000000000000    0.0000000000000000    -2.1109167599999998    3.6562150800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000  102.7010232399999978 Cd I  15  30Direct   0.6666666700000000  0.3333333300000000  0.0166556200000000   0.6666666700000000  0.3333333300000000  0.8166701000000001   0.0000000000000000  0.0000000000000000  0.6166692400000000   0.6666666700000000  0.3333333300000000  0.6833382100000001   0.0000000000000000  0.0000000000000000  0.4833442300000000   0.0000000000000000  0.0000000000000000  0.9499935300000000   0.6666666700000000  0.3333333300000000  0.5500131100000001   0.6666666700000000  0.3333333300000000  0.2833252300000000   0.0000000000000000  0.0000000000000000  0.2166552900000000   0.0000000000000000  0.0000000000000000  0.0833226200000000   0.6666666700000000  0.3333333300000000  0.1499900700000000   0.0000000000000000  0.0000000000000000  0.8833355100000000   0.6666666700000000  0.3333333300000000  0.4166611100000000   0.0000000000000000  0.0000000000000000  0.7500036999999999   0.0000000000000000  0.0000000000000000  0.3499839700000000   0.3333333300000000  0.6666666700000000  0.5666163700000000   0.0000000000000000  0.0000000000000000  0.4000630600000000   0.3333333300000000  0.6666666700000000  0.4332656100000000   0.6666666700000000  0.3333333300000000  0.3333861400000000   0.3333333300000000  0.6666666700000000  0.3665891100000000   0.3333333300000000  0.6666666700000000  0.8999382400000000   0.3333333300000000  0.6666666700000000  0.9665974300000000   0.3333333300000000  0.6666666700000000  0.2332615200000000   0.0000000000000000  0.0000000000000000  0.5334163000000001   0.3333333300000000  0.6666666700000000  0.6999422600000000   0.6666666700000000  0.3333333300000000  0.8667382400000000   0.3333333300000000  0.6666666700000000  0.7666077600000000   0.0000000000000000  0.0000000000000000  0.6667415000000000   0.0000000000000000  0.0000000000000000  0.8000750500000000   0.6666666700000000  0.3333333300000000  0.4667464200000000   0.6666666700000000  0.3333333300000000  0.7334066299999999   0.3333333300000000  0.6666666700000000  0.6332724300000000   0.6666666700000000  0.3333333300000000  0.2000584100000000   0.3333333300000000  0.6666666700000000  0.0999275500000000   0.6666666700000000  0.3333333300000000  0.6000715100000000   0.0000000000000000  0.0000000000000000  0.0000592900000000   0.0000000000000000  0.0000000000000000  0.1333940700000000   0.6666666700000000  0.3333333300000000  0.0667246400000000   0.3333333300000000  0.6666666700000000  0.0332617200000000   0.0000000000000000  0.0000000000000000  0.2667278600000000   0.3333333300000000  0.6666666700000000  0.2999309100000000   0.6666666700000000  0.3333333300000000  0.9333988500000000   0.3333333300000000  0.6666666700000000  0.8332745300000000   0.3333333300000000  0.6666666700000000  0.1665959900000000   0.3333333300000000  0.6666666700000000  0.4999491100000000vasp-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