Dataset
Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021
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| Name | Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021 |
|---|---|
| Extended ID | Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021__Kristoffersen-Chan__DS_3a3auhtmkv45_0 |
| Description | This dataset contains data from eight AIMD simulations run in VASP to study electrochemical *CO-*CO coupling -- coupling of two *CO molecules -- at the liquid water-Cu(100) interface. |
| Authors |
Henrik H. Kristoffersen Karen Chan |
| DOI |
10.60732/62aed547
https://commons.datacite.org/doi.org/10.60732/62aed547 https://doi.datacite.org/dois/10.60732%2F62aed547 https://doi.org/10.60732/62aed547 Cite as: Kristoffersen, H. H., and Chan, K. "Co-Co coupling at liquid water-Cu(100) interfaces JC2021." ColabFit, 2021. https://doi.org/10.60732/62aed547. For other citation formats, see the DataCite Fabrica page for this dataset. |
| Calculated Property Types |
atomic_forces cauchy_stress energy |
| Elements |
C (1.48%) Cs (0.66%) Cu (29.91%) H (44.22%) Li (0.1%) O (23.64%) |
| Number of Configurations | 1,671,203 |
| Number of Atoms | 226,264,514 |
| Links |
https://doi.org/10.24435/materialscloud:p9-q7 https://doi.org/10.1016/j.jcat.2021.02.023 |
| Configuration Sets by Name |
Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021_2CO_2Cs_30H2O-Cu100_k231 — Configurations of 2CO_2Cs_30H2O-Cu100_k231 from Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021 dataset Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021_2CO_2Cs_OH_29H2O-Cu100_k331 — Configurations of 2CO_2Cs_OH_29H2O-Cu100_k331 from Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021 dataset Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021_2CO_30H2O-Cu100_k231 — Configurations of 2CO_30H2O-Cu100_k231 from Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021 dataset Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021_2CO_30H2O-Cu100_k331 — Configurations of 2CO_30H2O-Cu100_k331 from Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021 dataset Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021_2CO_Cs_30H2O-Cu100_k231 — Configurations of 2CO_Cs_30H2O-Cu100_k231 from Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021 dataset Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021_2CO_Cs_30H2O-Cu100_k331 — Configurations of 2CO_Cs_30H2O-Cu100_k331 from Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021 dataset Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021_2CO_CsFix_30H2O-Cu100_k331 — Configurations of 2CO_CsFix_30H2O-Cu100_k331 from Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021 dataset Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021_2CO_Li_30H2O-Cu100_k331 — Configurations of 2CO_Li_30H2O-Cu100_k331 from Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021 dataset Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021_bulk_calculations_bcc_Cs — Configurations of bulk calculations of bcc Cs from Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021 dataset Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021_bulk_calculations_bcc_Li — Configurations of bulk calculations of bcc Li from Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021 dataset Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021_bulk_calculations_Cu — Configurations of bulk calculations of Cu from Co-Co_coupling_at_liquid_water-Cu(100)_interfaces_JC2021 dataset |
| Configuration Sets by ID |
CS_3yuhnpeqkufz_0 CS_596kxvwqgayu_0 CS_ipsjf23vj0xf_0 CS_iw0u1om45a90_0 CS_j5wp10vk8nq8_0 CS_k6pxghyb9pge_0 CS_lvve7vnblqw7_0 CS_m726fmogldmc_0 CS_mux2y950yy24_0 CS_shh0aowbla67_0 CS_xyut9nzcgztv_0 |
| Calculated Properties | |
| ColabFit ID | DS_3a3auhtmkv45_0 |
| Files | colabfitspec.json |
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