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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

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Review
2013
Review
2013
AN INVESTIGATION OF LITHIUM SOLID ELECTROLYTE MATERIALS WITH FIRST PRINCIPLES CALCULATIONS BY NICHOLAS LEPLEY
  • Y. Du
  • 2013
  • Corpus ID: 164215278
Inorganic solid electrolyte materials have recently become the focus of considerable interest due to the discovery of novel… 
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… 
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… 
1993
1993
Simplification and Acceleration of Crystal Energy Calculations under Constant Pressure
1993
1993
Molecular Geometry and Substituent Generation: A Mathcad Program
1990
1990
Conversion of the Cambridge structural database to functional 3D daylight thor and MACCS-3D compatible databases
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… 
1975
1975
Comment on the structure of antimony trisulfide
A redetermination of the structure of antimony trisulfide in its para-electric phase is reported and the results are compared… 
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