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Fractional coordinates

Known as: Fractional atomic coordinates 
In crystallography, a fractional coordinate system is a coordinate system in which the edges of the unit cell are used as the basic vectors to… 
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Related topics

Related topics

5 relations
Car–Parrinello molecular dynamicsCrystal structureCrystallographic Information File

Broader (2)

Computational chemistryMolecular modelling

Papers overview

Semantic Scholar uses AI to extract papers important to this topic.
2017
2017
Structure Determination and Luminescent Property Studies of the Single Crystal Na 3 Sm ( BO 3 ) 2
Sodium samarium borate Na3Sm(BO3)2, was prepared by a flux method and structurally characterized by single-crystal structure… 
Review
2013
Review
2013
AN INVESTIGATION OF LITHIUM SOLID ELECTROLYTE MATERIALS WITH FIRST PRINCIPLES CALCULATIONS BY NICHOLAS LEPLEY
Inorganic solid electrolyte materials have recently become the focus of considerable interest due to the discovery of novel… 
2013
2013
First Principles Modeling of the Interface Between a Solid State Lithium Thiophosphate Electrolyte and a Lithium Metal Anode
Recently, there has been progress in improving the conductivity and stability of solid electrolytes such as Li3PS4.[1] For a… 
2010
2010
Water in coesite and wadsleyite: quantification, incorporation mechanism and effect on the phase stability
...................................................................................................25 Introduction… 
2008
2008
Analysis of thermal conductivity models with an extension to complex crystalline materials
2004
2004
Crystal Structure of 2,6-Dimethyl-3,5-diethoxycarbonyl-4-2'-chloro-7'-methyl-3-quinolyl)-1,4-dihydropyridine
The title compound was synthesised by the Hantzsch method and the structure was characterized by an X-ray diffraction method. It… 
2003
2003
Three-dimensional structure of j 32-microglobulin ( histocompatibility antigens / crystal structure / immunoglobulln domains )
The three-dimensional structure of 132microglobulin, the light chain of the major histocompatibility complex class I antigens… 
1993
1993
REGULAR STRUCTURAL PAPERS Table 1. Fractional atomic coordinates and equivalent isotropic thermal parameters (A 2)
The X-ray analysis confirms the structure of the 12-methylene tautomer formed by the acid catalysis of 6-fluoro- 1,2,3,4… 
1990
1990
Structure of ethyl 1-cyanomethyl-5-methoxy-3-phenylindole-2-carboxylate
C20HI8N203, M r = 334.38, orthorhombic, Pbca, a = 7.179 (3), b = 33.014 (3), c = 14.847 (1) A, V = 3518.85/~3, Z = 8, Dx = 1… 
Review
1989
Review
1989
Studies in Werner clathrates. II: Structure and thermal analysis of bis(isothiocyanato)tetrakis(4-phenylpyridine)nickel(II) benzene clathrate (1:4)
C46H36N6NiS2.4C6H6, M r= 1107.7, triclinic, Pl , a = 9.52 (1), b = 12.19 (3), c = 13.72 (2) A, ix= 100.3 (1), f l = 9 0 . 3 (1… 
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