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Dataset for: "Dipentamethylene Thiuram Tetrasulfide Based Cathodes for Rechargeable Magnesium Batteries"

<p>Dataset for computational contributions to&nbsp;paper with DOI:&nbsp;10.1021/acsaem.0c01655</p> <p>data-structure:&nbsp;</p> <p>.<br> ├── bondstrengths<br> │ &nbsp; ├── 1<br> │ &nbsp; │ &nbsp; ├── left<br> │ &nbsp; │ &nbsp; │ &nbsp; └── output<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── CONTCAR<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── INCAR<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── KPOINTS<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── OUTCAR<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; └── POSCAR<br> │ &nbsp; │ &nbsp; └── right<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; └── output -&gt; ../../7/right/output/<br> │ &nbsp; ├── 2<br> │ &nbsp; │ &nbsp; ├── left<br> │ &nbsp; │ &nbsp; │ &nbsp; └── output<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── CONTCAR<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── INCAR<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── KPOINTS<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── OUTCAR<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; └── POSCAR<br> │ &nbsp; │ &nbsp; └── right_quasi_newton<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; └── output<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── CONTCAR<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── INCAR<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── KPOINTS<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── OUTCAR<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; └── POSCAR<br> │ &nbsp; ├── 3<br> │ &nbsp; │ &nbsp; ├── left<br> │ &nbsp; │ &nbsp; │ &nbsp; └── output<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── CONTCAR<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── INCAR<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── KPOINTS<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── OUTCAR<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; └── POSCAR<br> │ &nbsp; │ &nbsp; └── right<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; └── output<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── CONTCAR<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── INCAR<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── KPOINTS<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── OUTCAR<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; └── POSCAR<br> │ &nbsp; ├── 4<br> │ &nbsp; │ &nbsp; ├── left<br> │ &nbsp; │ &nbsp; │ &nbsp; └── output<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── CONTCAR<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── INCAR<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── KPOINTS<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── OUTCAR<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; └── POSCAR<br> │ &nbsp; │ &nbsp; └── right<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; └── output<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── CONTCAR<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── INCAR<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── KPOINTS<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── OUTCAR<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; └── POSCAR<br> │ &nbsp; ├── 5<br> │ &nbsp; │ &nbsp; ├── left<br> │ &nbsp; │ &nbsp; │ &nbsp; └── output<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── CONTCAR<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── INCAR<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── KPOINTS<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── OUTCAR<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; └── POSCAR<br> │ &nbsp; │ &nbsp; └── right<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; └── output<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── CONTCAR<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── INCAR<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── KPOINTS<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── OUTCAR<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; └── POSCAR<br> │ &nbsp; ├── 6<br> │ &nbsp; │ &nbsp; ├── left<br> │ &nbsp; │ &nbsp; │ &nbsp; └── output<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── CONTCAR<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── INCAR<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── KPOINTS<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; ├── OUTCAR<br> │ &nbsp; │ &nbsp; │ &nbsp; &nbsp; &nbsp; └── POSCAR<br> │ &nbsp; │ &nbsp; └── right<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; └── output<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── CONTCAR<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── INCAR<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── KPOINTS<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── OUTCAR<br> │ &nbsp; │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; └── POSCAR<br> │ &nbsp; └── 7<br> │ &nbsp; &nbsp; &nbsp; ├── left<br> │ &nbsp; &nbsp; &nbsp; │ &nbsp; └── output<br> │ &nbsp; &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; ├── CONTCAR<br> │ &nbsp; &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; ├── INCAR<br> │ &nbsp; &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; ├── KPOINTS<br> │ &nbsp; &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; ├── OUTCAR<br> │ &nbsp; &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; └── POSCAR<br> │ &nbsp; &nbsp; &nbsp; └── right<br> │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; └── output<br> │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── CONTCAR<br> │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── INCAR<br> │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── KPOINTS<br> │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── OUTCAR<br> │ &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; └── POSCAR<br> └── other<br> &nbsp; &nbsp; ├── MgPMDTC2<br> &nbsp; &nbsp; │ &nbsp; └── output<br> &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; ├── CONTCAR<br> &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; ├── INCAR<br> &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; ├── KPOINTS<br> &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; ├── OUTCAR<br> &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; └── POSCAR<br> &nbsp; &nbsp; ├── Mg_atom<br> &nbsp; &nbsp; │ &nbsp; └── output<br> &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; ├── CONTCAR<br> &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; ├── INCAR<br> &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; ├── KPOINTS<br> &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; ├── OUTCAR<br> &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; └── POSCAR<br> &nbsp; &nbsp; ├── PMTT<br> &nbsp; &nbsp; │ &nbsp; ├── output_HOMO_LUMO_isosurface<br> &nbsp; &nbsp; │ &nbsp; │ &nbsp; ├── CONTCAR<br> &nbsp; &nbsp; │ &nbsp; │ &nbsp; ├── INCAR<br> &nbsp; &nbsp; │ &nbsp; │ &nbsp; ├── KPOINTS<br> &nbsp; &nbsp; │ &nbsp; │ &nbsp; ├── OUTCAR<br> &nbsp; &nbsp; │ &nbsp; │ &nbsp; ├── PARCHG.0057.ALLK<br> &nbsp; &nbsp; │ &nbsp; │ &nbsp; ├── PARCHG.0058.ALLK<br> &nbsp; &nbsp; │ &nbsp; │ &nbsp; ├── POSCAR<br> &nbsp; &nbsp; │ &nbsp; │ &nbsp; └── PROCAR<br> &nbsp; &nbsp; │ &nbsp; └── output_geometric_relaxation<br> &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; ├── CONTCAR<br> &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; ├── INCAR<br> &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; ├── KPOINTS<br> &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; ├── OUTCAR<br> &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; ├── POSCAR<br> &nbsp; &nbsp; │ &nbsp; &nbsp; &nbsp; └── PROCAR<br> &nbsp; &nbsp; └── S2<br> &nbsp; &nbsp; &nbsp; &nbsp; └── output<br> &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── CONTCAR<br> &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── INCAR<br> &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── KPOINTS<br> &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; ├── OUTCAR<br> &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; └── POSCAR</p> <p>46 directories, 94 files</p>

ShareScore

32/100

Overall dataset sharing score

Score breakdown

These five areas show where the dataset supports — or may limit — practical reuse.

Stewardship
4
Harmonization
4
Access
16
Reuse readiness
8
Engagement
0