Information

Database for ToposPro

Total topological types (entries)
191,338
Update date: 30 March 2018

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TTD (Topological Types Database) 


TTD collection contains the information on topological types of simple periodic nets and finite graphs.

Opportunities List

  • Automatic determination and classification of topologies of crystal structures and structural units with the ADS program.

  • File structure

    File

    Description

    Entries

    1D_2D.ttd Data on topologies of one- and two-periodic sphere packings (see Koch, E. & Fischer, W. Z. Krist. 1978, 148, 107-152) and of RCSR 2D nets. Crystallographic data for the nets are collected in the Database on two-periodic nets. 7328
    binodal.ttd Data on topologies of novel binodal nets generated from RCSR nets. Crystallographic data for the nets are collected in the Database on binodal nets. 38309
    clusters.ttd Data on finite clusters and polynuclear complexes. 19414
    entangle.ttd Data on topologies of entanglement (HRN&ERN). 208
    epinet.ttd Data on all new topological types of the periodic nets generated within the Euclidean Patterns in Non-Euclidean Tilings (EPINET) project. 14370
    inorganic.ttd Data on binary and other inorganic framework compounds; for TOPOS database see Database on binary compounds. 6019
    intermetallics.ttd Data on topologies of intermetallic compounds. See also Topological classification of nets with TOPOS4.0 Professional topologies. 4398
    MOF.ttd Data on topologies of metal-organic frameworks. See also Topological classification of nets with TOPOS4.0 Professional topologies. 14649
    personal.ttd
    update date: 31 August 2018
    Data on topologies discovered by researchers over the world. For more detail see their personal codes and contact information. About the policy in cataloging new network topologies see "What to do with new topologies?". 325
    polytypes.ttd Data on topologies of polytypic close packings, SiC, NiAs, and other layered polymorphs up to 12-layered. 73314
    topos&RCSR.ttd Data on idealized nets from Reticular Chemistry Structure Resource (RCSR), on framework zeolites, on sphere packings (see, e.g. Sowa, H. & Koch, E. Acta Cryst. 2005, A61, 331-342), and on some two-dimensional nets. 2792
    uninodal.ttd Data on topologies of novel uninodal nets generated from RCSR nets and sphere packings. Crystallographic data for the nets are collected in the Database on uninodal nets. 10212

    Topological descriptors

    TS — a total point symbol for net summarizes all the point symbols for the non-equivalent nodes with their relation/weight.

    Node — number of nodes.

    CS — coordination sequence {Nk}, k=1—n, is a sequence of numbers N1, N2, N3,... counting the atoms in the 1st, 2nd, 3rd etc. coordination shells of any given atom in the net.

    ES — extended point symbol lists all shortest circuits for each angle for any non-equivalent atom.

    VS — vertex symbol gives similar information as ES, but only for rings (circuits without shortcuts).

    Sample entries

    rtl rutile 3,6-conn
    ID: 300029
    TS: {4.6^2}2{4^2.6^10.8^3}
    Node 1
    CS: 6 10 38 34 102 74 198 130 326 202
    ES: [4.4.6.6.6.6.6.6.6.6.6(2).6(2).8(2).8(4).8(4)]
    VS: [4.4.6.6.6.6.6.6.6.6.6(2).6(2).*.*.*]
    Node 2
    CS: 3 14 19 62 51 144 99 254 163 400
    ES: [4.6(2).6(2)]
    VS: [4.6(2).6(2)]

    List of papers related to TTD

    Blatov V.A. Topological relations between three-dimensional periodic nets. I. Uninodal nets. (2007) Acta crystallographica Section A, 2007, 63, 329-343. doi: 10.1107/S0108767307022088

    Blatov V.A., Proserpio D.M. Topological relations between three-periodic nets. II. Binodal nets. Acta Crystallographica Section A, 2009, 65, 202-212. doi: 10.1107/S0108767309006096

    Blatov V.A., Shevchenko A.P., Proserpio D.M. Applied topological analysis of crystal structures with the program package ToposPro. Crystal Growth & Design, 2014, 14, 3576–3586. doi:10.1021/cg500498k

    Sources

    RCSR (Reticular Chemistry Structure Resource), the original data are available for free at http://rcsr.anu.edu.au/.

    EPINET (Euclidean Patterns in Non-Euclidean Tilings), the original data are available for free at http://epinet.anu.edu.au/.

    Data on the sphere packings derived by Fischer, Koch & Sowa; the data were published in a number of papers (see, e.g. Sowa, H. & Koch, E. (2005). Acta Cryst. A61, 331-342).

    Crystallographic data from CSD (Cambridge Structural Database), ICSD (Inorganic Crystal Structure Database) and Pearson’s Crystal Data.

    Atlas of Zeolite Framework Types, the original data are available for free at http://www.iza-structure.org/databases/.

    Data on supernet-subnet relations (see Blatov, V. A. (2007). Acta Cryst. A63, 329-343; Blatov, V. A., Proserpio D. M. (2009). Acta Cryst. A65, 202-212).

    Original publications of the authors who participate in the TOPOS «make your TTD contribution» program.


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