property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000043377112887737078582 | 10000433771128877370785829522797815840656290422760801759273843787334616475071509089322083140424856459942861086640996565974741769997698388633965855801257991 | 2025-04-16T18:47:30 | DS_3a3auhtmkv45_0 | 1 | VASP | DFT-RPBE+D3 | -593.258606 | [
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PO_1000003806824568862627182 | 10000038068245688626271829479256015145914273789226281133905936389162478199090745234792596906219950475936258810818731290141779794027804975892340585879370258 | 2025-04-16T18:55:55 | DS_3a3auhtmkv45_0 | 1 | VASP | DFT-RPBE+D3 | -593.192631 | [
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PO_1000052552022196021203828 | 10000525520221960212038284768571742978787036552769569834725564469353494076496966875868562959373983884628746241919523719206315112919442710802799355433256437 | 2025-04-16T18:41:25 | DS_3a3auhtmkv45_0 | 1 | VASP | DFT-RPBE+D3 | -636.725719 | [
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PO_1000044053784099684383544 | 10000440537840996843835441871471074653080544635903162226561042407044347035842082806146783455910885729392682160707937426859113893824197008844226796980194102 | 2025-04-16T20:41:25 | DS_3a3auhtmkv45_0 | 1 | VASP | DFT-RPBE+D3 | -640.725379 | [
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PO_1000044838058750068583935 | 10000448380587500685839351222909745479703359559002036789678563488234371968519129962315650527017468904736808092361070376892630932488033281430400269985396107 | 2025-04-16T15:45:08 | DS_3a3auhtmkv45_0 | 1 | VASP | DFT-RPBE+D3 | -595.290734 | [
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PO_1000059515975168743107135 | 10000595159751687431071355236470140360059030114866875431709952166339510842075505782556536140684185448413064987221057014790894414233447025927351829635877433 | 2025-04-16T21:27:46 | DS_3a3auhtmkv45_0 | 1 | VASP | DFT-RPBE+D3 | -595.973753 | [
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End of preview. Expand in Data Studio
Cite this dataset
Kristoffersen, H. H., and Chan, K. Co-Co coupling at liquid water-Cu(100) interfaces JC2021. ColabFit, 2023. https://doi.org/10.60732/62aed547
Cite this dataset
Kristoffersen, H. H., and Chan, K. Co-Co coupling at liquid water-Cu(100) interfaces JC2021. ColabFit, 2023. https://doi.org/10.60732/62aed547This 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_3a3auhtmkv45_0
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Dataset Name
Co-Co coupling at liquid water-Cu(100) interfaces JC2021
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.
Dataset authors
Henrik H. Kristoffersen, Karen Chan
Publication
https://doi.org/10.1016/j.jcat.2021.02.023
Original data link
https://doi.org/10.24435/materialscloud:p9-q7
License
CC-BY-SA-4.0
Number of unique molecular configurations
1671061
Number of atoms
226245754
Elements included
C, Cs, Cu, H, Li, O
Properties included
energy, atomic forces, cauchy stress
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. Ifcs/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).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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