| --- |
| 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 |
| --- |
| ### <details><summary>Cite this dataset </summary>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</details> |
| #### 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 |
| <br><hr> |
| # 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 |
| <br> |
| <hr> |
|
|
| # 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). |
| <br> |
| #### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files: |
| - [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet) |
| - [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema) |
| - [Configuration schema](https://materials.colabfit.org/docs/configuration_schema) |
| - [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema) |
| - [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema) |
|
|
