Journal of Applied Crystallography · 2009
Every released entry of the Crystallography Open Database (COD): experimentally determined crystal structures of minerals, inorganic, metal-organic and organic compounds, one row per COD entry.
Metadata for every entry: formula, cell, space group, temperature and pressure, R factor, method, and the paper it was published in (journal, year, DOI).
The CIF itself for inorganic entries (no carbon-hydrogen compounds), as COD publishes it; the few largest lose the reflection data and SHELX files embedded in them. reduced_formula, num_atoms and primitive_atoms (sites in its primitive cell) describe that CIF as pymatgen reads it.
experimental is false for COD's few structures from calculations. duplicate_of and status (retracted, warnings, errors) are COD's own.
url opens the entry on COD.
Ouro's Crystal DB novelty check matches structures against these CIFs alongside Materials Project, Alexandria and GNoME.
COD's data is in the public domain (CC0). Please acknowledge the original authors of each structure and cite COD: Gražulis et al., J. Appl. Cryst. 42, 726 (2009), doi:10.1107/S0021889809016690.
| Column | Range | Mean | Filled |
|---|---|---|---|
| id | 1,000,000–9,017,883 | 4,753,470 | 100% |
| formula | 177,727 distinct | — | 100% |
| reduced_formula | 174,886 distinct | — | 100% |
| chemsys | 31,842 distinct | — | 100% |
| nelements | 1–20 | 5.019 | 100% |
| num_atoms | 1–29,784 | 284.6 | 100% |
| primitive_atoms | 1–10,240 | 52.14 | 14% |
| space_group | 564 distinct | — | 100% |
| space_group_number | 1–230 | 33.08 | 99% |
| a | 1.894–128.6 | 12.64 | 100% |
| b | 1.894–129.9 | 13.51 | 100% |
| c | 1.51–476 | 16.53 | 100% |
| alpha | 17.51–150.2 | 89.75 | 100% |
| beta | 17.51–171 | 95.46 | 100% |
| gamma | 17.51–149.9 | 91.11 | 100% |
| cell_volume | 10.71–701,860 | 3,259 | 100% |
| z | 1–2,352 | 4.173 | 100% |
| mineral | 2,594 distinct | — | 3% |
| common_name | 18,639 distinct | — | 10% |
| chemical_name | 52,420 distinct | — | 26% |
| temperature_k | 0–16,050 | 203.3 | 89% |
| pressure_kpa | 0–12,320,000,000 | 13,567,740 | 1% |
| method | 3 distinct | — | 1% |
| radiation | 229 distinct | — | 87% |
| r_factor | 0–514.8 | 0.05643 | 87% |
| experimental | 2 distinct | — | 100% |
| organic | 2 distinct | — | 100% |
| disordered | 2 distinct | — | 100% |
| has_coordinates | 2 distinct | — | 100% |
| duplicate_of | 1,000,002–9,016,765 | 4,622,726 | 1% |
| status | 3 distinct | — | 0% |
| authors | 95,906 distinct | — | 99% |
| title | 105,858 distinct | — | 99% |
| journal | 1,105 distinct | — | 100% |
| year | 1,917–2,026 | 2,010 | 100% |
| journal_volume | 690 distinct | — | 87% |
| first_page | 24,315 distinct | — | 92% |
| doi | 89,613 distinct | — | 91% |
| revision | 34,330–306,984 | 241,500 | 100% |
| deposited | 1,258 distinct | — | 100% |
| url | 215,581 distinct | — | 100% |
| cif | 30,350 distinct | — | 14% |