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Structure Sources

{% endblock %} {% block content %} The OQMD contains approximately 300,000 calculated structures. These structures come primarily from two sources: ~10% from the ICSD and ~90% from iterating over many chemistries for several simple prototypes.

ICSD

The Inorganic Crystal Structure Database (ICSD), created by FIZ Karlsruhe, is a database of ~161,000 crystal structures. Ignoring entries which contain partial occupancy, contain incomplete data, or are duplicates of other sturctures, there are approximately 44,000 calculable entries in the ISCD. Of these, the OQMD contains calculations for every entry with a primitive cell of 35 or fewer atoms, ~30,000 structures. The remaining ~14,000 structures are currently being calculated and added to the OQMD as they are completed.

Prototype Structures

The OQMD contains calculations of several simple elemental, binary, and ternary prototypical structures for every possible chemistry, totaling ~250,000 calculations.
16 elemental prototypes are included. Their strukturbericht and common prototype names are:
A1 A2 A3 A3' A4 A5 A7 A9 A10 A11 A12 A13 A_a A_b A_h C19
FCC BCC HCP alpha-La diamond beta-Sn alpha-As graphite alpha-Hg alpha-Ga alpha-Mn beta-Mn BCT beta-U alpha-Po alpha-Sm

Binary prototypes and their compositions include:
B2 D0_3 L1_0 L1_1 L1_2 B_h B_19 D0_19 B1 B3 B4 D0_22
XY X3Y XY XY X3Y XY XY X3Y XY XY XY X3Y

Ternary prototypes and their compositions include:
L2_1 Heusler Perovskite Brownmillerite
X2Y2O5 X2YZ XYO3
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