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/).

{"references": ["Nicol\u00e1s Lorente, Roberto Robles. (2019). STMpw (v1.0b2). Zenodo. https://doi.org/10.5281/zenodo.3581159"]}