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

Please cite as:

We-Hyo Soe, Roberto Robles, Paula de Mendoza, Antonio M. Echavarren, Nicolas Lorente, and Christian Joachim. 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)", 2022. DOI: 10.5281/zenodo.6362937

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 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/).
