Acta Crystallographica Section A
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Acta Crystallographica Section A: Foundations and Advances covers theoretical and fundamental aspects of the structure of matter. The journal is the prime forum for research in diffraction physics and the theory of crystallographic structure determination by diffraction methods using X-rays, neutrons and electrons. The structures include periodic and aperiodic crystals, and non-periodic disordered materials, and the corresponding Bragg, satellite and diffuse scattering, thermal motion and symmetry aspects. Spatial resolutions range from the subatomic domain in charge-density studies to nanodimensional imperfections such as dislocations and twin walls. The chemistry encompasses metals, alloys, and inorganic, organic and biological materials. Structure prediction and properties such as the theory of phase transformations are also covered.enCopyright (c) 2020 International Union of Crystallography2020-01-23International Union of CrystallographyInternational Union of Crystallographyhttp://journals.iucr.orgurn:issn:2053-2733Acta Crystallographica Section A: Foundations and Advances covers theoretical and fundamental aspects of the structure of matter. The journal is the prime forum for research in diffraction physics and the theory of crystallographic structure determination by diffraction methods using X-rays, neutrons and electrons. The structures include periodic and aperiodic crystals, and non-periodic disordered materials, and the corresponding Bragg, satellite and diffuse scattering, thermal motion and symmetry aspects. Spatial resolutions range from the subatomic domain in charge-density studies to nanodimensional imperfections such as dislocations and twin walls. The chemistry encompasses metals, alloys, and inorganic, organic and biological materials. Structure prediction and properties such as the theory of phase transformations are also covered.text/htmlActa Crystallographica Section A: Foundations and Advances, Volume 76, Part 2, 2020textweekly62002-01-01T00:00+00:002762020-01-23Copyright (c) 2020 International Union of CrystallographyActa Crystallographica Section A: Foundations and Advances110urn:issn:2053-2733med@iucr.orgJanuary 20202020-01-23Acta Crystallographica Section Ahttp://journals.iucr.org/logos/rss10a.gif
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Still imagepinkIndexer – a universal indexer for pink-beam X-ray and electron diffraction snapshots
http://scripts.iucr.org/cgi-bin/paper?ae5078
A crystallographic indexing algorithm, pinkIndexer, is presented for the analysis of snapshot diffraction patterns. It can be used in a variety of contexts including measurements made with a monochromatic radiation source, a polychromatic source or with radiation of very short wavelength. As such, the algorithm is particularly suited to automated data processing for two emerging measurement techniques for macromolecular structure determination: serial pink-beam X-ray crystallography and serial electron crystallography, which until now lacked reliable programs for analyzing many individual diffraction patterns from crystals of uncorrelated orientation. The algorithm requires approximate knowledge of the unit-cell parameters of the crystal, but not the wavelengths associated with each Bragg spot. The use of pinkIndexer is demonstrated by obtaining 1005 lattices from a published pink-beam serial crystallography data set that had previously yielded 140 indexed lattices. Additionally, in tests on experimental serial crystallography diffraction data recorded with quasi-monochromatic X-rays and with electrons the algorithm indexed more patterns than other programs tested.Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Gevorkov, Y.Barty, A.Brehm, W.White, T.A.Tolstikova, A.Wiedorn, M.O.Meents, A.Grigat, R.-R.Chapman, H.N.Yefanov, O.2020-01-10doi:10.1107/S2053273319015559International Union of CrystallographypinkIndexer, an algorithm developed for indexing of snapshot diffraction patterns recorded with pink-beam X-rays, monochromatic X-rays and electrons, is described and its use evaluated.ENindexingpinkIndexerCrystFELpink X-ray beamserial electron diffractionA crystallographic indexing algorithm, pinkIndexer, is presented for the analysis of snapshot diffraction patterns. It can be used in a variety of contexts including measurements made with a monochromatic radiation source, a polychromatic source or with radiation of very short wavelength. As such, the algorithm is particularly suited to automated data processing for two emerging measurement techniques for macromolecular structure determination: serial pink-beam X-ray crystallography and serial electron crystallography, which until now lacked reliable programs for analyzing many individual diffraction patterns from crystals of uncorrelated orientation. The algorithm requires approximate knowledge of the unit-cell parameters of the crystal, but not the wavelengths associated with each Bragg spot. The use of pinkIndexer is demonstrated by obtaining 1005 lattices from a published pink-beam serial crystallography data set that had previously yielded 140 indexed lattices. Additionally, in tests on experimental serial crystallography diffraction data recorded with quasi-monochromatic X-rays and with electrons the algorithm indexed more patterns than other programs tested.text/htmlpinkIndexer – a universal indexer for pink-beam X-ray and electron diffraction snapshotstext2762020-01-10Copyright (c) 2020 International Union of CrystallographyActa Crystallographica Section Aresearch papers00On the real combinations of cubes and octahedra
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All the real combinations of cubes and octahedra (77657 in total) are enumerated and characterized by facet symbols and symmetry point groups. The most symmetrical polyhedra (with automorphism group orders not less than 6, 163 in total) are shown. It is assumed that they represent the most probable forms of natural diamond crystals. The results are discussed with respect to the Curie dissymmetry principle.Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Voytekhovsky, Y.L.Stepenshchikov, D.G.2020-01-10doi:10.1107/S2053273319015821International Union of CrystallographyAll the real combinations of cubes and octahedra (77657 in total) are enumerated and characterized by facet symbols and symmetry point groups with the most symmetrical forms (163 in total) being suggested as the most probable ones for natural diamond crystals.ENcubesoctahedrasymmetry point groupsautomorphism group ordernatural diamondsAll the real combinations of cubes and octahedra (77657 in total) are enumerated and characterized by facet symbols and symmetry point groups. The most symmetrical polyhedra (with automorphism group orders not less than 6, 163 in total) are shown. It is assumed that they represent the most probable forms of natural diamond crystals. The results are discussed with respect to the Curie dissymmetry principle.text/htmlOn the real combinations of cubes and octahedratext2762020-01-10Copyright (c) 2020 International Union of CrystallographyActa Crystallographica Section Ashort communications00Twenty-Fourth General Assembly and International Congress of Crystallography, Hyderabad, India, 21–28 August 2017
http://scripts.iucr.org/cgi-bin/paper?es5013
Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Ashcroft, A.T.2020-01-23doi:10.1107/S2053273319014566International Union of CrystallographyA report of the Twenty-Fourth General Assembly and International Congress of Crystallography is given.ENInternational Union of CrystallographyIUCrGeneral AssemblyInternational Congress of Crystallographytext/htmlTwenty-Fourth General Assembly and International Congress of Crystallography, Hyderabad, India, 21–28 August 2017text2762020-01-23Copyright (c) 2020 International Union of CrystallographyActa Crystallographica Section Ainternational union of crystallography00Report of the Executive Committee for 2018
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The report of the Executive Committee for 2018 is presented.Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Ashcroft, A.T.2020-01-24doi:10.1107/S2053273319009240International Union of CrystallographyThe report of the Executive Committee for 2018 is presented.ENInternational Union of CrystallographyIUCrExecutive CommitteeThe report of the Executive Committee for 2018 is presented.text/htmlReport of the Executive Committee for 2018text2762020-01-24Copyright (c) 2020 International Union of CrystallographyActa Crystallographica Section Ainternational union of crystallography00Quantum Theory of Materials. By Efthimios Kaxiras and John D. Joannopoulos. Cambridge University Press, 2019. Hardback, pp. 645. Price GBP 64.99, USD 89.99. ISBN 9780521117111.
http://scripts.iucr.org/cgi-bin/paper?xo0161
Copyright (c) 2020 International Union of Crystallographyurn:issn:2053-2733Glazer, M.2020-01-10doi:10.1107/S2053273319015249International Union of CrystallographyENbook reviewquantum theorymaterialstext/htmlQuantum Theory of Materials. By Efthimios Kaxiras and John D. Joannopoulos. Cambridge University Press, 2019. Hardback, pp. 645. Price GBP 64.99, USD 89.99. ISBN 9780521117111.text2762020-01-10Copyright (c) 2020 International Union of CrystallographyActa Crystallographica Section Abook reviews00