A New Algorithm for Space-Group Determination

Hannemann, A.; Hundt, R.; Schön, J. Christian; Jansen, Martin

doi:10.1107/s0021889898008735

Cited by 135 publications

(75 citation statements)

References 7 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…Furthermore the symmetries and space groups of the configurations are determined using the algorithms SFND (Symmetry FiNDer) [26] and RGS (Raum Gruppen Suchen = Space group search) [27], and the CMPZ (CoMPare Zelle = Compare cells) algorithm is used to eliminate duplicate structures [28]. We note that these symmetries allow us to propose possible transformation paths among different modifications, just as the principal coordinates hint at paths for transitions in large molecules.…”

Section: Methodsmentioning

confidence: 99%

Structure Prediction for PbS and ZnO at Different Pressures and Visualization of the Energy Landscapes

et al. 2011

Self Cite

View full text Add to dashboard Cite

An important issue in modern solid state chemistry is the development of a general methodology to predict the possible (meta)-stable modifications of a solid. This requires the global exploration of the energy landscape of the chemical system, since each stable phase corresponds to a locally ergodic region of the landscape. The global search in the lead sulfide system has been performed with simulated annealing on the ab initio level, while zinc oxide was studied with an empirical potential using simulated annealing, both at standard and elevated pressure (up to 100 GPa). The local optimization of the modifications found in the PbS system was performed using various density functionals. Next, the energy E(V ) and enthalpy H(p) as function of volume and pressure, respectively, were computed for these modifications and their electronic structure was analyzed. The structures found for ZnO were locally optimized on ab initio level (DFT and Hartree-Fock). In both systems the structures found were in good agreement with the experiment. Furthermore, we employed the threshold algorithm to explore the barrier structure of the landscape of ZnO as function of the number of formula units in the simulation cell. Based on the barrier and minima information 2-D models of the energy landscape were constructed.

show abstract

Section: Methodsmentioning

confidence: 99%

Structure Prediction for PbS and ZnO at Different Pressures and Visualization of the Energy Landscapes

et al. 2011

Self Cite

View full text Add to dashboard Cite

show abstract

“…In an earlier paper (Hannemann et al, 1998), we presented two algorithms (called TRS and RGS, respectively) that allow the determination of a primitive cell of a structure, i.e. its translational symmetry, and the identi®cation of the space group, once a consistent generating set of symmetries has been identi®ed.…”

Section: Introductionmentioning

confidence: 99%

Determination of symmetries and idealized cell parameters for simulated structures

Hundt

Hannemann²,

Jansen³

1999

J Appl Cryst

Self Cite

191

109

View full text Add to dashboard Cite

show abstract

“…We tested our implementation with the materials (NaCl, La 2 O 3 , Cu 3 Au, PtS, Al 3 Ti, Mg, CoSn, αHg, and TlF) whose crystal parameters are obtained from [26], as well as MgF 2 and Ca 3 SiBr 2 structures [5,9,10]. Both ideal and noisy data for these materials are analysed.…”

Section: Experimental Results and Performance Analysismentioning

confidence: 99%

“…ADDSYM [6][7][8] is a tool to search for additional symmetries in a given coordinate set. Hanneman et al [9] describe two algorithms that allow the determination of the primitive cell of a structure, including its translational symmetry and the space group identification. However, due to the limitations of the simulation, the primitive cells identified are always triclinic and exhibits no symmetry elements.…”

Section: Introductionmentioning

confidence: 99%

Pattern information extraction from crystal structures

Okuyan¹,

Güdükbay²,

Gülseren³

2007

Computer Physics Communications

View full text Add to dashboard Cite

Determining the crystal structure parameters of a material is an important issue in crystallography and material science. Knowing the crystal structure parameters helps in understanding the physical behavior of material. It can be difficult to obtain crystal parameters for complex structures, particularly those materials that show local symmetry as well as global symmetry. This work provides a tool that extracts crystal parameters such as primitive vectors, basis vectors and space groups from the atomic coordinates of crystal structures. A visualization tool for examining crystals is also provided. Accordingly, this work could help crystallographers, chemists and material scientists to analyze crystal structures efficiently.

show abstract

A New Algorithm for Space-Group Determination

Cited by 135 publications

References 7 publications

Structure Prediction for PbS and ZnO at Different Pressures and Visualization of the Energy Landscapes

Structure Prediction for PbS and ZnO at Different Pressures and Visualization of the Energy Landscapes

Determination of symmetries and idealized cell parameters for simulated structures

Pattern information extraction from crystal structures

Contact Info

Product

Resources

About