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A Monte Carlo method for indexing
Published/Copyright:
July 28, 2010
Abstract
A Monte Carlo approach to indexing is described in which direct space is randomly sampled in order to obtain the direct space lattice vectors appropriate for indexing a set of reflections in an unbiased fashion. A conjugate gradient approach is used to optimize these vectors once a point in that locality is sampled. Probabilities are assigned to the reflections based on their deviations from integer for each of the three basis vectors and the combined probability provides a basis for downweighting effects due to satellite crystals.
Published Online: 2010-7-28
Published in Print: 1997-10-1
© 2015 Oldenbourg Wissenschaftsverlag GmbH, Rosenheimer Str. 145, 81671 München
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Articles in the same Issue
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- Kinetic and microstructural studies of the crystallisation of coesite from quartz at high pressure
- Studies on peroxomolybdates XXI. Crystal structure of the ammonium peroxooctamolybdate(VI) (NH4)4[Mo8O24+x(O2)2−x(H2O)2] · 4H2O (x = 0.8)1
- The crystal structure of gordaite NaZn4(SO4)(OH)6Cl · 6H2O
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- A neutron powder investigation of the high-temperature structure and phase transition in stoichiometric LiNbO3
- Syntheses and crystal structures of Co3(C2O4)(SeO3)2 and Zn(C2O4) · 2H2O
- Lithium hydrogenselenite, LiHSeO3: Structure refinement using multiple-wavelength synchrotron radiation data
- Crystal structures of four Cs3MI5 (M = Mn, Cd, Hg) phases and structural relationship among Cs3MI5 compounds
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