Fully‑solvated JDFT calculations & metadata for ORR pathways on 442 compositions
Colin Bundschu, Cornell University (2025)
This archive contains two Firestore collections exported to JSON and sqlite:
| Collection | Purpose | Count |
|------------|---------|-------|
| materials | Every individual DFT geometry (bulk + adsorbates) | ≈3 million docs |
| studies | Groups of calculations assembled into complete minimum‑energy path (MEP) diagrams, with stoichiometric bookkeeping for a Computational Hydrogen Electrode (CHE) analysis | 887 docs |
The json file you downloaded, spinel_orr.json (≈300 MB), has a single top‑level object:
{
"materials": [ … ],
"studies": [ … ]
}
materials| column | type | description |
|--------|------|--------------|
| material_id | TEXT | |
| timestamp | TEXT | |
calcs| column | type | description |
|--------|------|--------------|
| material_id | TEXT | |
| facet | TEXT | |
| adsorbate_id | TEXT | |
| calc_id | TEXT | |
| Adsorbate | TEXT | |
| Bond_length_A | REAL | |
| Dft_utc_timestamp_s | INTEGER | |
| Elec_smearing_eV | REAL | |
| Etot_eV | REAL | |
| Fluid | TEXT | |
| Forces_max_L2_eVpA | REAL | |
| Forces_sum_L2_eVpA | REAL | |
| Frozen_layers | INTEGER | |
| GPUs | INTEGER | |
| Geo | TEXT | |
| Kpoints | TEXT | |
| Last_modified_utc_ts | TEXT | |
| Lattice_abc | TEXT | |
| Lattice_abc_start | TEXT | |
| Lattice_type | TEXT | |
| Lattice_type_start | TEXT | |
| Layers | INTEGER | |
| Lock_depth | INTEGER | |
| Material | TEXT | |
| Processes | INTEGER | |
| Python_error | TEXT | |
| Runtime_s | REAL | |
| Size_KB | REAL | |
| Status | TEXT | |
| Status_error | TEXT | |
| Threads | INTEGER | |
| atoms_frozen | TEXT | |
| atoms_mag | TEXT | |
| atoms_num | TEXT | |
| atoms_ox | TEXT | |
| atoms_xyz | TEXT | |
| expfit_R2_t0h_E0eV_abc_stddevs | TEXT | |
| expfit_error | TEXT | |
| forces_eVpA | TEXT | |
| hyper_ionA_elecAN_fluidAN | TEXT | |
| min_Etots_eV | TEXT | |
| min_dft_utc_timestamps_s | TEXT | |
| min_forces_max_L2_eVpA | TEXT | |
| min_forces_sum_L2_eVpA | TEXT | |
| min_iters | TEXT | |
| min_times_s | TEXT | |
| min_types | TEXT | |
| min_unit_cell_volume_A3 | TEXT | |
| mu_eV | REAL | |
| stress_eVpA3 | TEXT | |
| calc_Facet | TEXT | |
studies| column | type | description |
|--------|------|--------------|
| study_id | TEXT | |
| Material | TEXT | |
| Facet | TEXT | |
| Layers | INTEGER | |
| Frozen_layers | INTEGER | |
| Base_dft_ref | TEXT | |
| free_species_name | TEXT | |
| free_species_phase | TEXT | |
| free_species_dft_ref | TEXT | |
| free_species_mm | TEXT | |
| step_index | TEXT | |
| step_dft_ref | TEXT | |
| step_free_species_counts | TEXT | |
| timestamp | TEXT | |
mu_eV logged in materials)email colin.bundschu@gmail.com.