# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cd4ef38e-e0ff-4837-a015-fb1be1e12c58/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 582042](https://mdr.nims.go.jp/datasets/a20be6a9-0669-4d91-8dff-eef99f7ce27a)

## 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     4.2218599799999996    0.0000000000000000    0.0000000000000000    -2.1109299899999998    3.6562380100000000    0.0000000000000000     0.0000000000000000    0.0000000000000000  102.7286192400000004 Cd I  15  30Direct   0.0000000000000000  0.0000000000000000  0.0166556700000000   0.3333333300000000  0.6666666700000000  0.4833371700000000   0.3333333300000000  0.6666666700000000  0.9500446500000000   0.0000000000000000  0.0000000000000000  0.6166276300000000   0.3333333300000000  0.6666666700000000  0.8166530300000000   0.3333333300000000  0.6666666700000000  0.3500046600000000   0.0000000000000000  0.0000000000000000  0.2833514100000000   0.3333333300000000  0.6666666700000000  0.6832844800000000   0.3333333300000000  0.6666666700000000  0.2166785100000000   0.0000000000000000  0.0000000000000000  0.5499866500000000   0.0000000000000000  0.0000000000000000  0.1499998100000000   0.3333333300000000  0.6666666700000000  0.0833179700000000   0.3333333300000000  0.6666666700000000  0.8833993400000000   0.0000000000000000  0.0000000000000000  0.4166655500000000   0.0000000000000000  0.0000000000000000  0.7499646099999999   0.3333333300000000  0.6666666700000000  0.7333700500000000   0.6666666700000000  0.3333333300000000  0.5665840700000000   0.3333333300000000  0.6666666700000000  0.4000719000000000   0.6666666700000000  0.3333333300000000  0.4332660400000000   0.0000000000000000  0.0000000000000000  0.3334108000000000   0.6666666700000000  0.3333333300000000  0.3666045800000000   0.6666666700000000  0.3333333300000000  0.8999965599999999   0.6666666700000000  0.3333333300000000  0.9666432800000000   0.6666666700000000  0.3333333300000000  0.2332782100000000   0.3333333300000000  0.6666666700000000  0.5333924799999998   0.0000000000000000  0.0000000000000000  0.8000567100000000   0.6666666700000000  0.3333333300000000  0.6998854700000000   0.3333333300000000  0.6666666700000000  0.6000367799999999   0.0000000000000000  0.0000000000000000  0.8668052100000000   0.6666666700000000  0.3333333300000000  0.7665654700000000   0.0000000000000000  0.0000000000000000  0.4667424600000000   0.6666666700000000  0.3333333300000000  0.6332273200000000   0.0000000000000000  0.0000000000000000  0.2000840200000000   0.6666666700000000  0.3333333300000000  0.0999181300000000   0.3333333300000000  0.6666666700000000  0.0000626700000000   0.3333333300000000  0.6666666700000000  0.1334052700000000   0.0000000000000000  0.0000000000000000  0.0667230100000000   0.6666666700000000  0.3333333300000000  0.0332560600000000   0.3333333300000000  0.6666666700000000  0.2667572600000000   0.6666666700000000  0.3333333300000000  0.2999508600000000   0.0000000000000000  0.0000000000000000  0.9334545700000000   0.6666666700000000  0.3333333300000000  0.8332544900000000   0.0000000000000000  0.0000000000000000  0.6666901500000000   0.6666666700000000  0.3333333300000000  0.1665998500000000   0.6666666700000000  0.3333333300000000  0.4999351200000000vasp-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