@misc{soe_dataset_2022,
	title = {Dataset supporting the paper "{Doublet}-{Singlet}-{Doublet} {Transition} in a {Single} {Organic} {Molecule} {Magnet} {On}-{Surface} {Constructed} with up to 3 {Aluminum} {Atoms}. {Nano} {Letters} 21, 8317 (2021)"},
	url = {https://zenodo.org/record/6362937},
	doi = {10.5281/zenodo.6362937},
	abstract = {Dataset corresponding to theoretical calculations in the paper "Doublet-Singlet-Doublet Transition in a Single Organic Molecule Magnet On-Surface Constructed with up to 3 Aluminum Atoms" Nano Letters 21, 8317 (2021), https://doi.org/10.1021/acs.nanolett.1c02881 List of files: Several folders corresponding to the figures of the paper. They contain: .siesta files: STM images in WsXM format (http://www.wsxm.eu/) simulated using STMpw (https://doi.org/10.5281/zenodo.3581159). CONTCAR and POSCAR files: relaxed structures in VASP format. They can be visualized with VESTA (https://jp-minerals.org/vesta/en/). .agr: grace files (https://plasma-gate.weizmann.ac.il/Grace/).},
	language = {eng},
	urldate = {2022-03-16},
	publisher = {Zenodo},
	author = {Soe, We-Hyo and Robles, Roberto and de Mendoza, Paula and Echavarren, Antonio M. and Lorente, Nicolás and Joachim, Christian},
	month = mar,
	year = {2022},
	keywords = {DFT, Kondo resonance, STM, aluminum-organic molecule complex, inelastic electron tunneling, single-molecule magnet, spin multiplicity},
}

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