[sdpd] Re: I am new here!

[Armel Le Bail <armel... @fluo.univ-lemans.fr>]

Jaap wrote,

>Well the problem is it contains oxygen, aluminium and magnesium, and I
>only have x-ray data as yet. And the cell is large!

Well, in this SDPD mailing list, we welcome any new concept 
provided our structure determination problems are finally solved.

Combining approaches based on potentials with direct method,
why not ? However, potentials are not so easy to guess, mainly
for unknown structures. Moreover, provided that structures as
complex as 15-30 independent atoms can be solved completely
 from "scratch" (i.e. from random starting models, even without
constraints on interatomic distances, but this is not prediction : 
you need the cell, the composition, the space group, the diffraction 
data), and that methods using potentials have not yet proven that 
they could do much better, it seems that we will have to wait.

How many independent atoms in Li3RuO4 by Bush and Battle?
Can you give the complete reference ?

What about the Endeavour Challenge and the TeI and Cobaltamine 
samples ? I have seen in the new Endeavour release that PbSO4 
was now included in the package. Also, the Al2O3, calcite, fluorite,
aragonite and forsterite examples were included in the last ESPOIR
release, all structures succesfully determined from scratch. 

Best

Armel