UNASSIGNED: Perfect crystals are rare in nature. Real materials often contain @entity154 and chemical @entity74 such as grain boundaries, dislocations, interfaces, surface reconstructions and point defects. Such disruption in periodicity strongly affects material properties and functionality. Despite rapid development of quantitative material characterization methods, correlating three-dimensional (3D) atomic arrangements of chemical @entity74 and @entity154 with material properties remains a challenge. On a parallel front, quantum mechanics calculations such as density functional theory (DFT) have progressed from the modelling of ideal bulk systems to modelling 'real' materials with dopants, dislocations, grain boundaries and interfaces; but these calculations rely heavily on average atomic models extracted from crystallography. To improve the predictive power of first-principles calculations, there is a pressing need to use atomic coordinates of real systems beyond average crystallographic measurements. Here we determine the 3D coordinates of 6,569 @entity68 and 16,627 @entity902 atoms in an @entity68 - @entity902 nanoparticle, and correlate chemical @entity74 and @entity154 with material properties at the single-atom level. We identify rich structural variety with unprecedented 3D detail including atomic composition, grain boundaries, anti-phase boundaries, anti-site point defects and swap defects. We show that the experimentally measured coordinates and chemical species with 22 picometre precision can be used as direct input for @entity177 of material properties such as atomic spin and orbital magnetic moments and local magnetocrystalline anisotropy. This work combines 3D @entity2383 with @entity177 , which is expected to advance our understanding of structure-property relationships at the fundamental level.

Deciphering chemical XXXX and material properties at the single-atom level.

@entity154 :: ('MESH:D000013', 'Disease') :: ['crystal defects'] @entity177 :: ('MESH:D051437', 'Disease') :: ['DFT calculations'] @entity74 :: ('MESH:D030342', 'Disease') :: ['order/disorder'] @entity902 :: ('MESH:D010984', 'Chemical') :: ['platinum'] @entity68 :: ('MESH:D007501', 'Chemical') :: ['iron'] @entity2383 :: ('MESH:D028361', 'Disease') :: ['atomic structure determination of crystal defects']
@entity74 :: (MESH:D030342,Disease) :: ['order/disorder']
