Datasets:

colabfit
/

Co_dimer_JPCA_2022

configs:
  - config_name: default
    data_files: co/*.parquet
  - config_name: info
    data_files: ds.parquet
  - config_name: configuration_sets
    data_files: cs/*.parquet
  - config_name: config_set_mapping
    data_files: cs_co_map/*.parquet
license: mit
tags:
  - molecular dynamics
  - mlip
  - interatomic potential
pretty_name: Co dimer JPCA 2022

Cite this dataset
Ren, S., Fonseca, E., Perry, W., Cheng, H., Zhang, X., and Hennig, R. Co dimer JPCA 2022. ColabFit, 2023. https://doi.org/10.60732/16b96cbc

This dataset has been curated and formatted for the ColabFit Exchange

This dataset is also available on the ColabFit Exchange:

https://materials.colabfit.org/id/DS_uwqpfuuj6utw_0

Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.

https://materials.colabfit.org

Dataset Name

Co dimer JPCA 2022

Description

This dataset contains dimer molecules of Co(II) with potential energy calculations for structures with ferromagnetic and antiferromagnetic spin configurations. Calculations were carried out in Gaussian 16 with the PBE exchange-correlation functional and 6-31+G* basis set. All molecules contain the same atomic core region, consisting of the tetrahedral and octahedral Co centers and the three PO2R2 bridging ligands. The ligand exchange provides a broad range of exchange energies (ΔEJ), from +50 to -200 meV, with 80% of the ligands yielding ΔEJ < 10 meV.

Dataset authors

Sijin Ren, Eric Fonseca, William Perry, Hai-Ping Cheng, Xiao-Guang Zhang, Richard Hennig

Publication

https://doi.org/10.1021/acs.jpca.1c08950

Original data link

https://doi.org/10.24435/materialscloud:pe-zv

License

MIT

Number of unique molecular configurations

2158

Number of atoms

188149

Elements included

C, Cl, Co, H, N, O, P, S

Properties included

energy

Usage

ds.parquet : Aggregated dataset information.
co/ directory: Configuration rows each include a structure, calculated properties, and metadata.
cs/ directory : Configuration sets are subsets of configurations grouped by some common characteristic. If cs/ does not exist, no configurations sets have been defined for this dataset.
cs_co_map/ directory : The mapping of configurations to configuration sets (if defined).

Cite this dataset Ren, S., Fonseca, E., Perry, W., Cheng, H., Zhang, X., and Hennig, R. Co dimer JPCA 2022. ColabFit, 2023. https://doi.org/10.60732/16b96cbc