<div dir="ltr"><div><div><div><div>Dear COMCIFS,<br><br></div>Vladislav Blatov and Davide Proserpio have prepared a new CIF dictionary for description of topology. I have reviewed the dictionary from a technical standpoint and believe that it is now ready for the broader community to review and comment. A easily-readable, auto-generated HTML version of the dictionary is available at <a href="http://comcifs.github.io/Topology.dic.html">http://comcifs.github.io/Topology.dic.html</a>.<br><br></div>A 6-week period for review and comment now begins. If no substantive issues remain after this period, the dictionary will become official. I urge you to read the dictionary, and to encourage anyone you know that is interested in crystal topology to read the HTML version and provide feedback, either through a Github issue (<a href="https://github.com/COMCIFS/TopoCif/issues">https://github.com/COMCIFS/TopoCif/issues</a>), or by you forwarding an email from them to this list.<br><br></div>For the record, I have appended the text dictionary to this email. It can also be viewed, along with a short history, at <a href="https://github.com/COMCIFS/TopoCif/blob/master/Topology.dic">https://github.com/COMCIFS/TopoCif/blob/master/Topology.dic</a><br><br></div>James.<br><div><div><div><div><div><div><div><div>-- <br><div class="gmail_signature">T +61 (02) 9717 9907<br>F +61 (02) 9717 3145<br>M +61 (04) 0249 4148<br><br>#\#CIF_2.0<br>#################################################################################<br># #<br># Topology CIF dictionary #<br># #<br>#################################################################################<br>data_TOPOLOGY_CIF<br><br>_dictionary.title TOPOLOGY_CIF<br>_dictionary.class Instance<br>_dictionary.version 0.4<br>_dictionary.ddl_conformance 3.13.1<br>_dictionary.date 2018-02-27<br>_description.text <br>;<br> The Topology CIF dictionary provides datanames for describing crystal structure<br> topology. This is a DRAFT version and datanames in this dictionary should not<br> be used until approval by COMCIFS.<br>;<br>save_TOPOLOGY<br><br>_<a href="http://definition.id">definition.id</a> TOPOLOGY<br>_definition.scope Category<br>_definition.class Head<br>_description.text <br> 'This category is the parent of all categories in the dictionary'<br>_name.object_id TOPOLOGY<br>_name.category_id TOPOLOGY_CIF<br><br>save_<br><br><br>save_topol<br><br>_<a href="http://definition.id">definition.id</a> topol<br>_name.category_id TOPOLOGY<br>_name.object_id topol<br>_definition.update 2018-01-30<br>_definition.scope Category<br>_definition.class Set<br>_description.text <br>; <br> The TOPOL category covers data on connectivity<br> between atoms and structural groups and the<br> related structural properties as calculated from<br> the ATOM, CELL and SYMMETRY data.<br>;<br><br>loop_<br> _description_example.detail<br> _description_example.case<br><br>; <br> Connectivity of the diamond crystal structure. <br> All atoms coincide with the nodes and all bonds coincide<br> with the edges, so the atomic network coincides with the<br> underlying net.<br>;<br><br>;<br>loop_<br>_symmetry_equiv_pos_site_id<br>_symmetry_equiv_pos_as_xyz<br>1 x,y,z<br>2 1/4-x,1/4-y,z<br># Other symmetry elements skipped<br>13 -y,-x,-z<br># Other symmetry elements skipped<br>192 3/4-z,1/2+y,1/4-x<br><br>loop_<br>_atom_site_label<br>_atom_site_type_symbol<br>_atom_site_symmetry_multiplicity<br>_atom_site_fract_x<br>_atom_site_fract_y<br>_atom_site_fract_z<br>_atom_site_occupancy<br>C1 C 8 0.12500 0.12500 0.12500 1.0000<br><br>loop_<br>_topol_repres_node.label<br>_topol_repres_node.atom_label<br>C1 C1<br><br>loop_<br>_topol_link.node_label_1<br>_topol_link.node_label_2<br>_topol_link.site_symmetry_1<br>_topol_link.site_symmetry_2<br>_topol_link.distance<br>_topol_link.voronoi_solidangle<br>_topol_link.type<br>_topol_link.multiplicity<br>C1 C1 1_0_0_0 13_0_0_0 1.5446 22.04 v 16<br><br>_topol_repres.overall_topology_RCSR dia<br>; <br><br>; <br> Connectivity of an underlying net of the calcite <br> (CaCO3) crystal structure. The nodes of the underlying<br> net correspond to Ca atoms and carbonate (CO3) groups.<br> The underlying net has the NaCl (pcu-b in the RCSR<br> nomenclature) topology.<br>;<br><br>;<br>loop_<br>_symmetry_equiv_pos_site_id<br>_symmetry_equiv_pos_as_xyz<br>1 x,y,z<br>2 -y,x-y,z<br># Other symmetry elements elided<br>20 1/3+x-y,2/3-y,1/6-z<br># Other symmetry elements elided<br>36 1/3-y,2/3-x,1/6+z<br><br>loop_<br>_atom_site_label<br>_atom_site_type_symbol<br>_atom_site_symmetry_multiplicity<br>_atom_site_fract_x<br>_atom_site_fract_y<br>_atom_site_fract_z<br>_atom_site_occupancy<br>C1 C 6 0.00000 0.00000 0.25000 1.0000<br>O1 O 18 0.25930 0.00000 0.25000 1.0000<br>Ca1 Ca 6 0.00000 0.00000 0.00000 1.0000<br><br>loop_<br>_topol_repres_node.label<br>_topol_repres_node.chemical_formula_sum<br>_topol_repres_node.fract_x<br>_topol_repres_node.fract_y<br>_topol_repres_node.fract_z<br>ZA1 Ca 0.00000 0.00000 0.25000<br>ZB1 CO3 0.00000 0.00000 0.00000<br><br>loop_<br>_topol_link.node_label_1<br>_topol_link.node_label_2<br>_topol_link.site_symmetry_1<br>_topol_link.site_symmetry_2<br>_topol_link.distance<br>_topol_link.type<br>_topol_link.multiplicity<br>ZA1 ZB1 1_0_0_0 20_-1_-1_0 3.2122 v 36<br><br>_topol_repres.overall_topology_RCSR pcu-b<br>; <br><br>; <br> Connectivity of an underlying net of the cuprite (Cu2O)<br> crystal structure. Oxygen atoms coincide with the nodes,<br> while copper atoms represent the edges. There are two<br> interpenetrating networks of the diamond topology.<br>;<br><br>;<br>loop_<br>_symmetry_equiv_pos_site_id<br>_symmetry_equiv_pos_as_xyz<br>1 x,y,z<br>2 1/2-x,1/2-y,z<br># Symmetry elements elided<br>13 -y,-x,-z<br># Symmetry elements elided<br>48 1/2-z,y,1/2-x<br><br>loop_<br>_atom_site_label<br>_atom_site_type_symbol<br>_atom_site_symmetry_multiplicity<br>_atom_site_fract_x<br>_atom_site_fract_y<br>_atom_site_fract_z<br>_atom_site_occupancy<br>O1 O 2 0.25000 0.25000 0.25000 1.0000<br>Cu1 Cu 4 0.00000 0.00000 0.00000 1.0000<br><br>loop_<br>_topol_repres_node.label<br>_topol_repres_node.atom_label<br>Node1 O1<br><br>loop_<br>_<a href="http://topol_link.id">topol_link.id</a><br>_topol_link.node_label_1<br>_topol_link.node_label_2<br>_topol_link.site_symmetry_1<br>_topol_link.site_symmetry_2<br>_topol_link.type<br>_topol_link.multiplicity<br>1 Node1 Node1 1_0_0_0 13_0_0_0 v 4<br><br>loop_<br>_<a href="http://topol_repres_edge.id">topol_repres_edge.id</a><br>_topol_repres_edge.chemical_formula_sum<br>1 Cu1<br><br>_topol_repres.overall_topology_RCSR dia<br>_topol_repres_entangl.type interp<br>_topol_repres_entangl.interp_deg 2<br>_topol_repres_entangl.interp_class Ia<br>; <br><br>save_<br><br><br>save__topol.repres_occurrence_total<br><br>_<a href="http://definition.id">definition.id</a> '_topol.repres_occurrence_total'<br>_name.category_id topol<br>_name.object_id repres_occurrence_total<br>_definition.update 2018-02-13<br>_description.text <br>;<br> The total number of occurrences in literature and databases of the<br> underlying net topology at the time the data file was prepared.<br>;<br>_type.contents Count<br>_type.purpose Number<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save__topol.special_details<br><br>_<a href="http://definition.id">definition.id</a> '_topol.special_details'<br>_name.category_id topol<br>_name.object_id special_details<br>_definition.update 2018-01-30<br>_description.text <br>; <br> The description of topological information not covered by the<br> existing data names in the topology categories.<br>;<br>_type.contents Text<br>_type.purpose Describe<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save_topol_link<br><br>_<a href="http://definition.id">definition.id</a> topol_link<br>_name.category_id TOPOLOGY<br>_name.object_id topol_link<br>_definition.update 2018-01-30<br>_definition.scope Category<br>_definition.class Loop<br>_description.text <br>; <br> The TOPOL_LINK category describes the crystal structure<br> connectivity and encodes the weighted colored labeled quotient<br> graph, from which the whole periodic net describing the<br> overall topology of the crystal structure can be restored.<br> The connections described in TOPOL_LINK may correspond to<br> any vectors in the structure, not just bonds or contacts. The<br> nodes that are linked are listed in TOPOL_REPRES_NODE.<br>;<br>loop_<br> _<a href="http://category_key.name">category_key.name</a><br> '_<a href="http://topol_link.id">topol_link.id</a>' <br><br>save_<br><br><br>save__topol_link.node_label_1<br><br>_<a href="http://definition.id">definition.id</a> '_topol_link.node_label_1'<br>_name.category_id topol_link<br>_name.object_id node_label_1<br>_definition.update 2018-01-30<br>_type.contents Code<br>_description.text <br>; <br> The labels of two nodes that form a link. These must match<br> nodes specified in topol_repres_node<br>;<br>_type.purpose Link<br>_type.source Related<br>_type.container Single<br>_name.linked_item_id '_topol_repres_node.label'<br><br>save_<br><br><br>save__topol_link.node_label_2<br><br>_<a href="http://definition.id">definition.id</a> '_topol_link.node_label_2'<br>_name.category_id topol_link<br>_name.object_id node_label_2<br>_definition.update 2018-01-30<br>_type.contents Code<br>_description.text <br>; <br> The labels of two nodes that form a link. These must match<br> nodes specified in topol_repres_node<br>;<br>_type.purpose Link<br>_type.source Related<br>_type.container Single<br>_name.linked_item_id '_topol_repres_node.label'<br><br>save_<br><br><br>save_topol_link.distance<br><br>_<a href="http://definition.id">definition.id</a> '_topol_link.distance'<br>_name.category_id topol_link<br>_name.object_id distance<br>_definition.update 2018-01-30<br>_description.text 'The link length in angstroms.'<br>_enumeration.range 0.:<br>_type.contents Real<br>_type.purpose Measurand<br>_type.source Derived<br>_type.container Single<br>_units.code angstroms<br><br>save_<br><br><br><a href="http://save_topol_link.id">save_topol_link.id</a><br><br>_<a href="http://definition.id">definition.id</a> '_<a href="http://topol_link.id">topol_link.id</a>'<br>_name.category_id topol_link<br>_name.object_id id<br>_definition.update 2018-01-30<br>_description.text 'The identifier of the link.'<br>_type.contents Code<br>_type.purpose Key<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save_topol_link.multiplicity<br><br>_<a href="http://definition.id">definition.id</a> '_topol_link.multiplicity'<br>_name.category_id topol_link<br>_name.object_id multiplicity<br>_definition.update 2018-01-30<br>_description.text 'The number of these links in the unit cell.'<br>_enumeration.range 1:<br>_type.contents Integer<br>_type.purpose Number<br>_type.source Derived<br>_type.container Single<br><br>save_<br><br><br>save_topol_link.site_symmetry_1<br><br>_<a href="http://definition.id">definition.id</a> '_topol_link.site_symmetry_1'<br>_name.category_id topol_link<br>_name.object_id site_symmetry_1<br>_definition.update 2018-01-30<br>_type.contents Code<br>_description.text <br>; <br> The symmetry code of each node as the symmetry-equivalent<br> position number n and the cell translation number xyz. These<br> numbers are combined to form the code n_x_y_z. The character<br> string n_x_y_z is composed as follows: n refers to the symmetry<br> operation that is applied to the coordinates of the node. It<br> must match a number given in _space_group.symop_id. x, y and z<br> are the translations that are subsequently applied to the<br> symmetry-transformed coordinates to generate the node used in<br> calculating the link. x, y and z can be any integer values.<br> Note that this is a different convention to that used in the<br> core dictionary.<br>;<br>loop_<br> _description_example.case<br> 21_1_1_0 <br>_type.purpose Encode<br>_type.source Derived<br>_type.container Single<br><br>save_<br><br><br>save_topol_link.site_symmetry_2<br><br>_<a href="http://definition.id">definition.id</a> '_topol_link.site_symmetry_2'<br>_name.category_id topol_link<br>_name.object_id site_symmetry_2<br>_definition.update 2018-01-30<br>_type.contents Code<br>_description.text <br>;<br> The symmetry code of each node as the symmetry-equivalent<br> position number n and the cell translation number xyz. These<br> numbers are combined to form the code n_x_y_z. The character<br> string n_x_y_z is composed as follows: n refers to the symmetry<br> operation that is applied to the coordinates of the node. It<br> must match a number given in _space_group_symop_id. x, y and z<br> are the translations that are subsequently applied to the<br> symmetry-transformed coordinates to generate the node used in<br> calculating the link. x, y and z can be any integer values.<br> Note that this is a different convention to that used in the<br> core dictionary.<br>;<br>loop_<br> _description_example.case<br> 21_1_1_0 <br>_type.purpose Encode<br>_type.source Derived<br>_type.container Single<br><br>save_<br><br><br>save_topol_link.type<br><br>_<a href="http://definition.id">definition.id</a> '_topol_link.type'<br>_name.category_id topol_link<br>_name.object_id type<br>_definition.update 2018-02-06<br>_type.container Single<br>_type.purpose State<br>_description.text <br>;<br> The chemical bond type associated with the connection between the<br> two sites.<br>;<br>_type.contents Code<br>loop_<br> _enumeration_set.state<br> _enumeration_set.detail<br> sg 'single bond' <br> db 'double bond' <br> tr 'triple bond' <br> qd 'quadruple bond' <br> ar 'aromatic bond' <br> dl 'delocalized double bond' <br> v 'valence bond' <br> pi 'pi bond' <br> hb 'hydrogen bond' <br> s 'specific bond' <br> hg 'halogen bond' <br> vw 'van der Waals contact' <br> no 'no bond' <br> ab 'any kind of bond (unspecified)' <br>_type.source Assigned<br><br>save_<br><br><br>save_topol_link.voronoi_solidangle<br><br>_<a href="http://definition.id">definition.id</a> '_topol_link.voronoi_solidangle'<br>_name.category_id topol_link<br>_name.object_id voronoi_solidangle<br>_definition.update 2018-02-06<br>_enumeration.range 1:50<br>_description.text <br>;<br> The solid angle fraction of the interatomic contact A-X, which is <br> the percentage of the sphere of unit radius cut by the pyramid with the <br> basal face of the Voronoi polyhedron of A or X, the two atoms defining<br> the contact. The total solid angle (the whole sphere) is equal to 100.<br> The face used is that corresponding to the A-X interatomic contact. <br>;<br>_type.contents Real<br>_type.purpose Measurand<br>_type.source Derived<br>_type.container Single<br>_units.code none<br><br>save_<br><br><br>save_topol_repres<br><br>_<a href="http://definition.id">definition.id</a> topol_repres<br>_name.category_id TOPOLOGY<br>_name.object_id topol_repres<br>_definition.update 2018-01-30<br>_definition.scope Category<br>_definition.class Set<br>_description.text <br>;<br> The TOPOL_REPRES category describes a particular crystal<br> structure representation, which corresponds to the periodic<br> (underlying) net topology specified in the TOPOL_BOND<br> category. The underlying net is the net of centroids of<br> structural units. The edges of this net represent the links<br> between the units.<br>;<br><br>save_<br><br><br>save__topol_repres.genus<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres.genus'<br>_name.category_id topol_repres<br>_name.object_id genus<br>_definition.update 2018-02-06<br>_description.text <br>; <br> The genus of the underlying net, defined as the cyclomatic number of its<br> own quotient graph: g = 1 + e - v, where e and v are the number of<br> edges and vertices in the quotient graph. The quotient graph is a finite<br> graph that contains all of the information of the periodic net: the vertices<br> of the graph are the vertices of a translational repeat unit and the edges<br> are all the edges of the repeat unit. See O. Delgado_Friedrichs, M. O'Keeffe<br> J. Sol. State Chem. 178 (2005) 2480-2485<br>;<br>_type.contents Index<br>_type.purpose Number<br>_type.source Derived<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres.overall_topology<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres.overall_topology'<br>_name.category_id topol_repres<br>_name.object_id overall_topology<br>_definition.update 2018-01-30<br>_description.text <br>;<br> The overall topology symbol in an arbitrary form.<br>;<br>_type.contents Text<br>loop_<br> _description_example.case<br> 'face-centered cubic topology' <br>_type.purpose Describe<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres.overall_topology_EPINET<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres.overall_topology_EPINET'<br>_name.category_id topol_repres<br>_name.object_id overall_topology_EPINET<br>_definition.update 2018-01-30<br>_description.text <br>;<br> The identifier for the overall topology as listed<br> in the EPINET database at <a href="http://epinet.anu.edu.au">http://epinet.anu.edu.au</a><br>;<br>_type.contents Text<br>loop_<br> _description_example.case<br> sqc6 <br>_type.purpose Encode<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres.overall_topology_RCSR<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres.overall_topology_RCSR'<br>_name.category_id topol_repres<br>_name.object_id overall_topology_RCSR<br>_definition.update 2018-01-30<br>_description.text <br>;<br> The overall topology symbol according to the RCSR nomenclature described<br> by O'Keeffe, M., Peskov, M.A., Ramsden S. J., Yaghi O.M. (2008) Acc. Chem.<br> Res. 41, 1782-1789.<br>;<br>_type.contents Text<br>loop_<br> _description_example.case<br> dia <br>_type.purpose Encode<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres.overall_topology_SP<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres.overall_topology_SP'<br>_name.category_id topol_repres<br>_name.object_id overall_topology_SP<br>_definition.update 2018-01-30<br>_description.text <br>;<br> The overall topology symbol according to the nomenclature of<br> Fischer for sphere packings described in Koch, E., Fischer, W.<br> and Sowa, H. (2006) Acta Cryst. A62, 152-167.<br>;<br>_type.contents Text<br>loop_<br> _description_example.case<br> 4/6/c1 <br>_type.purpose Encode<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres.overall_topology_TOPOS<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres.overall_topology_TOPOS'<br>_name.category_id topol_repres<br>_name.object_id overall_topology_TOPOS<br>_definition.update 2018-02-06<br>_description.text <br>;<br> The overall topology symbol according to the TOPOS nomenclature. TOPOS<br> symbols NDn are interpreted as follows: N is a sequence of degrees<br> (coordination numbers) of all independent nodes; D is one of the letters<br> C (chain), L (layer) or T (three-periodic) designating the dimensionality<br> of the net; and n enumerates non-isomorphic nets with a given ND sequence.<br> For finite (molecular) graphs the symbols NMK-n are used, where k is the<br> number of vertices (atoms) in the graph. See Alexandrov, E.V., Blatov, V.A.,<br> Kochetkov, A.V. & Proserpio, D.M. (2011) CrystEngComm, 13, 3947-3958.<br>;<br>_type.contents Text<br>loop_<br> _description_example.case<br> '3,3,4T3' <br>_description_example.detail <br>;<br> The third three-periodic trinodal net with two 3-coordinated and one<br> 4-coordinated independent nodes<br>;<br>_type.purpose Encode<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres.period<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres.period'<br>_name.category_id topol_repres<br>_name.object_id period<br>_definition.update 2018-01-30<br>_type.container Single<br>_type.purpose State<br>_description.text <br>;<br> Periodicity of the underlying net. The allowed data values<br> have the following meaning:<br> 0 0-periodic (finite) <br> 1 1-periodic (chain) <br> 2 2-periodic (layer) <br> 3 3-periodic (framework) <br><br>;<br>_type.contents Count<br>_enumeration.range 0:3<br>_type.source Derived<br><br>save_<br><br><br>save__topol_repres.td10<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres.td10'<br>_name.category_id topol_repres<br>_name.object_id td10<br>_definition.update 2018-01-30<br>_description.text <br>;<br> The topological density TD10 of the underlying net. This is the cumulative<br> sum of the first ten shells of topological neighbours including the central<br> atom. For structures with more than one kind of vertex in the asymmetric<br> unit the value given is a weighted average over the vertices.<br>;<br>_type.contents Index<br>_type.purpose Number<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres.total_point_symbol<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres.total_point_symbol'<br>_name.category_id topol_repres<br>_name.object_id total_point_symbol<br>_definition.update 2018-01-30<br>_description.text <br>;<br> The total point symbol of the underlying net. This value summarizes all the<br> point symbols for the non-equivalent nodes with their stoichiometric<br> coefficients.<br>;<br>_type.contents Text<br>loop_<br> _description_example.case<br> _description_example.detail<br> '{6^6}' 'Point symbol for diamond' <br> '{4.6^2}_2{4^2.6^10.8^3}' '3,6-coordinated underlying net of TiO2'<br>_type.purpose Encode<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save_topol_repres_edge<br><br>_<a href="http://definition.id">definition.id</a> topol_repres_edge<br>_name.category_id TOPOLOGY<br>_name.object_id topol_repres_edge<br>_definition.update 2018-01-30<br>_definition.scope Category<br>_definition.class Loop<br>_description.text <br>;<br> The TOPOL_REPRES_EDGE category describes the chemical composition of<br> the edges of the underlying net.<br>;<br>_<a href="http://category_key.name">category_key.name</a> '_<a href="http://topol_repres_edge.id">topol_repres_edge.id</a>'<br><br>save_<br><br><br>save__topol_repres_edge.chemical_formula_iupac<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_edge.chemical_formula_iupac'<br>_name.category_id topol_repres_edge<br>_name.object_id chemical_formula_iupac<br>_definition.update 2018-01-30<br>_description.text <br>;Formula of the residue or ion, which corresponds to the node<br> expressed in conformance with IUPAC rules.<br>;<br>_type.contents Text<br>_type.purpose Encode<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres_edge.chemical_formula_moiety<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_edge.chemical_formula_moiety'<br>_name.category_id topol_repres_edge<br>_name.object_id chemical_formula_moiety<br>_definition.update 2018-01-30<br>_description.text <br>;Formula of the residue or ion, which corresponds to the node.<br> The formula is written in accordance with the rules of the<br> _chemical_formula_moiety tag.<br>;<br>_type.contents Text<br>_type.purpose Encode<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres_edge.chemical_formula_sum<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_edge.chemical_formula_sum'<br>_name.category_id topol_repres_edge<br>_name.object_id chemical_formula_sum<br>_definition.update 2018-01-30<br>_description.text <br>;Formula of the residue or ion, which corresponds to the node.<br> The formula is written in accordance with the rules of the<br> _chemical_formula_sum tag.<br>;<br>_type.contents Text<br>_type.purpose Encode<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br><a href="http://save__topol_repres_edge.id">save__topol_repres_edge.id</a><br><br>_<a href="http://definition.id">definition.id</a> '_<a href="http://topol_repres_edge.id">topol_repres_edge.id</a>'<br>_name.category_id topol_repres_edge<br>_name.object_id id<br>_definition.update 2018-01-30<br>_description.text <br>;The label of the edge. These must match labels<br> specified as _<a href="http://topol_link.id">topol_link.id</a> in the topol_link list.<br>;<br>_name.linked_item_id '_<a href="http://topol_link.id">topol_link.id</a>'<br>_type.contents Code<br>_type.purpose Link<br>_type.source Related<br>_type.container Single<br><br>save_<br><br><br>save_topol_repres_entangl<br><br>_<a href="http://definition.id">definition.id</a> topol_repres_entangl<br>_name.category_id TOPOLOGY<br>_name.object_id topol_repres_entangl<br>_definition.update 2018-01-30<br>_definition.scope Category<br>_definition.class Set<br>_description.text <br>;The TOPOL_REPRES_ENTANGL category describes entanglements in the<br> underlying net. An entangled net can be separated into two or<br> more motifs.<br>;<br><br>save_<br><br><br>save__topol_repres_entangl.interp_class<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_entangl.interp_class'<br>_name.category_id topol_repres_entangl<br>_name.object_id interp_class<br>_definition.update 2018-01-30<br>_type.container Single<br>_type.purpose State<br>_description.text <br>;<br><br> The class of the interpenetration as defined in Baburin I. A.,<br> Blatov V. A., Carlucci L., Ciani G., Proserpio D. M. J. (2005)<br> Solid State Chem., 178, 2452-2474. The classes are determined<br> based on the way in which the overall net is generated from<br> individual identical motifs using combinations of translations<br> and symmetry elements.<br><br>;<br>_type.contents Text<br>loop_<br> _enumeration_set.state<br> _enumeration_set.detail<br> Ia 'all nets generated by a single translation' <br> Ib 'at least two vectors required to generate all nets' <br> IIa 'all nets related by a single symmetry element' <br> IIb 'at least two symmetry elements required to generate all nets' <br> IIIa 'all nets generated by a combination of a single translation and single non-translating symmetry element' <br> IIIb 'all nets generated by a combination of at least two translations and a single non-translating symmetry element' <br> IIIc 'all nets generated by a combination of a single translation and at least two non-translating symmetry elements' <br> IIId 'a combination of at least two translations and at least two non-translating symmetry elements required to generate all nets'<br>_type.source Assigned<br><br>save_<br><br><br>save__topol_repres_entangl.interp_deg<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_entangl.interp_deg'<br>_name.category_id topol_repres_entangl<br>_name.object_id interp_deg<br>_definition.update 2018-01-30<br>_description.text 'The finite number of interpenetrating nets.'<br>_type.contents Index<br>_type.purpose Number<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres_entangl.period<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_entangl.period'<br>_name.category_id topol_repres_entangl<br>_name.object_id period<br>_definition.update 2018-01-30<br>_type.container Single<br>_description.text <br>;<br> Periodicity of the entangled array. Integers are interpreted as<br> follows:<br> 0 '0-periodic (finite)' <br> 1 '1-periodic (chain)' <br> 2 '2-periodic (layer)' <br> 3 '3-periodic (framework)' <br><br>;<br>_enumeration.range 0:3<br>_type.contents Count<br>_type.purpose Number<br>_type.source Assigned<br><br>save_<br><br><br>save__topol_repres_entangl.type<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_entangl.type'<br>_name.category_id topol_repres_entangl<br>_name.object_id type<br>_definition.update 2018-01-30<br>_type.container Single<br>_type.purpose State<br>_description.text <br>;The type of the entanglement as described in Proserpio, D. M.<br> (2010) Nat. Chem. 2, 435-436 and Carlucci L., Ciani G.,<br> Proserpio D. M., Mitina T. G., Blatov V. A. (2014) Chem.<br> Rev. 114, 7557-7580<br>;<br>_type.contents Code<br>loop_<br> _enumeration_set.state<br> _enumeration_set.detail<br> borr Borromean <br> brun Brunnian <br> caten catenation <br> interp interpenetration <br> polycat_inc 'inclined polycatenation' <br> polycat_par 'parallel polycatenation' <br> polythread polythreading <br> selfcat self-catenation <br> undef 'no special type is assigned' <br>_type.source Assigned<br><br>save_<br><br><br>save_topol_repres_entangl_ERN<br><br>_<a href="http://definition.id">definition.id</a> topol_repres_entangl_ERN<br>_name.category_id TOPOLOGY<br>_name.object_id topol_repres_entangl_ERN<br>_definition.update 2018-02-13<br>_definition.scope Category<br>_definition.class Loop<br>_description.text <br>;<br> Topology of the entanglement described as an extended ring net (ERN).<br> The name of the extended ring net is specified in one or more of the<br> standard nomenclatures.<br>;<br>_<a href="http://category_key.name">category_key.name</a> '_topol_repres_entangl_ERN.nomenclature'<br><br>save_<br><br><br>save_topol_repres_entangl_ERN.name<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_entangl_ERN.name'<br>_name.category_id topol_repres_entangl_ERN<br>_name.object_id name<br>_definition.update 2018-02-13<br>_description.text <br>;<br> The symbol or name of the extended ring net in the specified nomenclature.<br>;<br>_type.contents Text<br>_type.purpose Describe<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save_topol_repres_entangl_ERN.nomenclature<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_entangl_ERN.nomenclature'<br>_name.category_id topol_repres_entangl_ERN<br>_name.object_id nomenclature<br>_definition.update 2018-02-13<br>_description.text <br>;<br> The nomenclature used to describe the extended ring net. See the TOPOL_REPRES<br> category for detailed information on the source for the nomenclatures.<br>;<br>_type.contents Code<br>loop_<br> _enumeration_set.state<br> _enumeration_set.detail<br> TOPOS 'The TOPOS nomenclature' <br> SP 'Sphere packing' <br> RCSR 'RCSR nomenclature' <br> Epinet 'Epinet database identifier' <br> Arbitrary 'Non-standard identifier' <br>_type.purpose Key<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save_topol_repres_entangl_HRN<br><br>_<a href="http://definition.id">definition.id</a> topol_repres_entangl_HRN<br>_name.category_id TOPOLOGY<br>_name.object_id topol_repres_entangl_HRN<br>_definition.update 2018-02-13<br>_definition.scope Category<br>_definition.class Loop<br>_description.text <br>;Topology of the entanglement described as a Hopf ring net (HRN).<br> The name of the extended ring net is specified in one or more of the<br> standard nomenclatures.<br>;<br>_<a href="http://category_key.name">category_key.name</a> '_topol_repres_entangl_HRN.nomenclature'<br><br>save_<br><br><br>save_topol_repres_entangl_HRN.name<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_entangl_HRN.name'<br>_name.category_id topol_repres_entangl_HRN<br>_name.object_id name<br>_definition.update 2018-02-13<br>_description.text <br> 'The symbol or name of the Hopf ring net in the specified nomenclature.'<br>_type.contents Text<br>_type.purpose Encode<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save_topol_repres_entangl_HRN.nomenclature<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_entangl_HRN.nomenclature'<br>_name.category_id topol_repres_entangl_HRN<br>_name.object_id nomenclature<br>_definition.update 2018-02-13<br>_description.text <br>;The nomenclature used to describe the Hopf ring net. See the TOPOL_REPRES<br> category for detailed information on the source for the nomenclatures.<br>;<br>_type.contents Code<br>loop_<br> _enumeration_set.state<br> _enumeration_set.detail<br> TOPOS 'The TOPOS nomenclature' <br> SP 'Sphere packing' <br> RCSR 'RCSR nomenclature' <br> Epinet 'Epinet database identifier' <br> Arbitrary 'Non-standard identifier' <br>_type.purpose Key<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save_topol_repres_node<br><br>_<a href="http://definition.id">definition.id</a> topol_repres_node<br>_name.category_id TOPOLOGY<br>_name.object_id topol_repres_node<br>_definition.update 2018-02-06<br>_definition.scope Category<br>_definition.class Set<br>_description.text <br>;The TOPOL_REPRES_NODE category describes the chemical composition, structure<br> and topological properties of the nodes of the underlying net.<br> See Blatov V.A., O'Keeffe M., Proserpio D. M. CrystEngComm, 2010, 12, 44-48.<br> Nodes may be specified by reference to atom sites, or by explicitly giving their<br> coordinates.<br>;<br>loop_<br> _<a href="http://category_key.name">category_key.name</a><br> '_topol_repres_node.label' <br><br>save_<br><br><br>save__topol_repres_node.atom_label<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_node.atom_label'<br>_name.object_id atom_label<br>_name.category_id topol_repres_node<br>_definition.class Datum<br>_description.text <br> 'The atom label corresponding to this node. Not all nodes have to coincide with atom sites.'<br>_type.purpose Link<br>_type.source Related<br>_type.container Single<br>_type.contents Code<br>_name.linked_item_id '_atom_site.label'<br><br>save_<br><br><br>save__topol_repres_node.chemical_formula_iupac<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_node.chemical_formula_iupac'<br>_name.category_id topol_repres_node<br>_name.object_id chemical_formula_iupac<br>_definition.update 2018-01-30<br>_description.text <br>;Formula of the residue or ion, which corresponds to the node<br> expressed in conformance with IUPAC rules.<br>;<br>_type.contents Text<br>_type.purpose Encode<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres_node.chemical_formula_moiety<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_node.chemical_formula_moiety'<br>_name.category_id topol_repres_node<br>_name.object_id chemical_formula_moiety<br>_definition.update 2018-01-30<br>_description.text <br>;Formula of the residue or ion, which corresponds to the node.<br> The formula is written in accordance with the rules of the<br> _chemical_formula_moiety tag.<br>;<br>_type.contents Text<br>_type.purpose Encode<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres_node.chemical_formula_sum<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_node.chemical_formula_sum'<br>_name.category_id topol_repres_node<br>_name.object_id chemical_formula_sum<br>_definition.update 2018-01-30<br>_description.text <br>;Formula of the residue or ion, which corresponds to the node.<br> The formula is written in accordance with the rules of the<br> _chemical_formula_sum tag.<br>;<br>_type.contents Text<br>_type.purpose Encode<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres_node.CS<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_node.CS'<br>_name.category_id topol_repres_node<br>_name.object_id CS<br>_definition.update 2018-02-06<br>_description.text <br>;The coordination sequence is a sequence of numbers counting the<br> atoms in the 1st, 2nd, 3rd etc. coordination shells of any given<br> node in the net. In other words, the kth entry in the list is the<br> number of vertices linked to the node by a path of exactly k<br> steps. It is usually listed up to k=10<br>;<br>_type.contents Integer<br>_type.container List<br>loop_<br> _description_example.case<br> _description_example.detail<br>[4 12 24 42 64 92 124 162 204 252] 'The diamond coordination sequence'<br>_type.purpose Number<br>_type.source Derived<br><br>save_<br><br><br>save__topol_repres_node.ES<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_node.ES'<br>_name.category_id topol_repres_node<br>_name.object_id ES<br>_definition.update 2018-02-06<br>_description.text <br>;The extended point symbol of the node lists all shortest circuits <br> for each angle for each non-equivalent atom. A(b).B(c)... there <br> are b A-rings and c B-rings for all the N(N-1) circuits per node. <br> It is sorted so shortest rings came first For 4-coordinated <br> nodess only, the angles are grouped in opposite pairs; ab,cd and <br> ac,bd and ad,bc (written in lexicographic order smallest numbers <br> first).<br>;<br>_type.contents Text<br>loop_<br> _description_example.case<br> _description_example.detail<br> 6(2).6(2).6(2).6(2).6(2).6(2) 'ES for a vertex in the diamond structure' <br> 4.6(2).4.8(3).6(2).6(2) 'ES for one vertex of feldspar net' <br> 7(2).9(2).7(3).7(3).7(3).7(3) 'ES for the vertex of qzd net' <br> 4.4.4.4.6(3).6(3).6(5).6(5).6(5).6(5) 'ES for the vertex of 5-c sqp net'<br>_type.purpose Encode<br>_type.source Derived<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres_node.fract_x<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_node.fract_x'<br>_name.object_id fract_x<br>_name.category_id topol_repres_node<br>_definition.class Datum<br>_import.get [{'save':fract_coord 'file':templ_attr.cif}]<br><br>save_<br><br><br>save__topol_repres_node.fract_y<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_node.fract_y'<br>_name.object_id fract_y<br>_name.category_id topol_repres_node<br>_definition.class Datum<br>_import.get [{'save':fract_coord 'file':templ_attr.cif}]<br><br>save_<br><br><br>save__topol_repres_node.fract_z<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_node.fract_z'<br>_name.object_id fract_z<br>_name.category_id topol_repres_node<br>_definition.class Datum<br>_import.get [{'save':fract_coord 'file':templ_attr.cif}]<br><br>save_<br><br><br>save__topol_repres_node.label<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_node.label'<br>_name.category_id topol_repres_node<br>_name.object_id label<br>_definition.update 2018-01-30<br>_description.text <br>;The label of the node, which corresponds to a particular<br> node of the crystal structure representation.<br>;<br>_type.contents Text<br>_type.purpose Key<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres_node.point_symbol<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_node.point_symbol'<br>_name.category_id topol_repres_node<br>_name.object_id point_symbol<br>_definition.update 2018-02-06<br>_description.text <br>;The (short) point symbol of the node. This lists the number and size of<br> the shortest closed chains of connected nodes (circuits) starting from<br> any non-equivalent node in the net. For a N-coordinated node there are<br> N(N-1) circuits<br>;<br>_type.contents Text<br>loop_<br> _description_example.case<br> _description_example.detail<br> 6^6 'Point symbol for a diamond vertex' <br> 4^2.6^3.8 'Point symbol for a feldspar 4-coordinated vertex' <br> 7^5.9 'Point symbol for the vertex of 4-c qzd net' <br> 4^4.6^6 'Point symbol for the vertex of 5-c sqp net' <br>_type.purpose Encode<br>_type.source Derived<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres_node.symmetry_multiplicity<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_node.symmetry_multiplicity'<br>_name.object_id symmetry_multiplicity<br>_name.category_id topol_repres_node<br>_definition.class Datum<br>_description.text <br>;The number of different sites that are generated by the<br> application of the space-group symmetry to the coordinates<br> given for this site. It is equal to the multiplicity given<br> for this Wyckoff site in International Tables for Cryst.<br> Vol. A (2002).<br>;<br>_type.purpose Number<br>_type.source Derived<br>_type.container Single<br>_type.contents Index<br>_enumeration.range 1:192<br>_definition.update 2018-02-23<br><br>save_<br><br><br>save__topol_repres_node.VS<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_node.VS'<br>_name.category_id topol_repres_node<br>_name.object_id VS<br>_definition.update 2018-02-06<br>_description.text <br>;The vertex symbol of a node provides similar information to the <br> extended point symbol, but only for rings, which are circuits <br> that contain no shortcuts, that is, are not the sum of two <br> smaller circuits. There may be circuits that cannot be rings. If <br> there are no rings meeting at a particular angle of the node, the <br> symbol '*' is used instead of the A^a symbol. It is sorted so <br> shortest rings came first For 4-coordinated nodess only, the <br> angles are grouped in opposite pairs; ab,cd and ac,bd and ad,bc <br> (written in lexicographic order smallest numbers first). In the <br> ordering the symbol '*' is equivalent to zero.<br>;<br>_type.contents Text<br>loop_<br> _description_example.case<br> _description_example.detail<br> 6(2).6(2).6(2).6(2).6(2).6(2) 'Vertex symbol for diamond' <br> 4.6(2).4.8.6.6(2) 'VS for one vertex of feldspar net' <br> 7(2).*.7(3).7(3).7(3).7(3) 'VS for the vertex of qzd net' <br> 4.4.4.4.6.6.6(5).6(5).6(5).6(5) 'VS for the vertex of 5-c sqp net'<br>_type.purpose Encode<br>_type.source Derived<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres_node.Wyckoff_symbol<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_node.Wyckoff_symbol'<br>_name.object_id Wyckoff_symbol<br>_name.category_id topol_repres_node<br>_definition.class Datum<br>_description.text <br>;The Wyckoff symbol (letter) as listed in the space-group section<br> of International Tables for Crystallography, Vol. A (1987).<br>;<br>_definition.update 2018-02-23<br>_type.purpose Encode<br>_type.source Assigned<br>_type.container Single<br>_type.contents Code<br><br>save_<br><br><br>save_topol_repres_occurrence<br><br>_<a href="http://definition.id">definition.id</a> topol_repres_occurrence<br>_name.category_id TOPOLOGY<br>_name.object_id topol_repres_occurrence<br>_definition.update 2018-01-30<br>_definition.scope Category<br>_definition.class Loop<br>_description.text <br>;The TOPOL_REPRES_OCCURRENCE category describes the occurrence of the<br> underlying net topology in crystal structures.<br>;<br>_<a href="http://category_key.name">category_key.name</a> '_<a href="http://topol_repres_occurrence.id">topol_repres_occurrence.id</a>'<br><br>save_<br><br><br>save__topol_repres_occurrence.refcode<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_occurrence.refcode'<br>_name.category_id topol_repres_occurrence<br>_name.object_id refcode<br>_definition.update 2018-01-30<br>_description.text <br>;Reference code in a crystallographic database to the<br> crystallographic data of the crystal structure with the<br> underlying net topology.<br>;<br>_type.contents Text<br>_type.purpose Encode<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres_occurrence.reference<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_occurrence.reference'<br>_name.category_id topol_repres_occurrence<br>_name.object_id reference<br>_definition.update 2018-01-30<br>_description.text <br>;Reference to a publication, where a crystal structure with the<br> underlying net topology was characterized.<br>;<br>_type.contents Text<br>_type.purpose Describe<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br><a href="http://save_topol_repres_occurrence.id">save_topol_repres_occurrence.id</a><br><br>_<a href="http://definition.id">definition.id</a> '_<a href="http://topol_repres_occurrence.id">topol_repres_occurrence.id</a>'<br>_name.category_id topol_repres_occurrence<br>_name.object_id id<br>_definition.update 2018-02-13<br>_description.text 'A unique identifier for the literature or database reference'<br>_type.contents Text<br>_type.purpose Key<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save_topol_repres_tiling<br><br>_<a href="http://definition.id">definition.id</a> topol_repres_tiling<br>_name.category_id TOPOLOGY<br>_name.object_id topol_repres_tiling<br>_definition.update 2018-02-06<br>_definition.scope Category<br>_definition.class Set<br>_description.text <br>;<br><br> The TOPOL_REPRES_TILING category describes the natural tiling<br> corresponding to the underlying net. A tiling is a<br> partition of crystal space using generalised polyhedra, and a<br> natural tiling is one for which tiles are the smallest possible<br> that conserve the full symmetry of the net and for which the<br> faces are all locally strong rings. This means that there is no<br> single largest face (face with the largest number of vertices)<br> as such a face will be the some of the other smaller faces.<br><br> The tile signature contains the sizes of the tile faces and<br> the number of faces of a given size in the tile.<br><br> See: Blatov V. A., Delgado-Friedrichs, O., O'Keeffe M., <br> Proserpio D. M. Acta Cryst. 2007, A63, 418-425 <br><br>;<br><br>save_<br><br><br>save__topol_repres_tiling.Dsize<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_tiling.Dsize'<br>_name.category_id topol_repres_tiling<br>_name.object_id Dsize<br>_definition.update 2018-01-30<br>_description.text <br>;<br> The number of distinct (not symmetry-related) chambers in the<br> tiling.<br>;<br>_type.contents Index<br>_type.purpose Number<br>_type.source Derived<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres_tiling.dual<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_tiling.dual'<br>_name.category_id topol_repres_tiling<br>_name.object_id dual<br>_definition.update 2018-01-30<br>_description.text <br>;<br> The overall topology symbol of the dual net, which corresponds<br> to the net of the dual of the natural tiling.<br>;<br>_type.contents Text<br>_type.purpose Encode<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres_tiling.edges<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_tiling.edges'<br>_name.category_id topol_repres_tiling<br>_name.object_id edges<br>_definition.update 2018-01-30<br>_description.text <br>;<br> Number of independent tile edges in the natural tiling.<br>;<br>_type.contents Index<br>_type.purpose Number<br>_type.source Recorded<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres_tiling.faces<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_tiling.faces'<br>_name.category_id topol_repres_tiling<br>_name.object_id faces<br>_definition.update 2018-01-30<br>_description.text <br>;<br> Number of independent tile faces in the natural tiling.<br>;<br>_type.contents Index<br>_type.purpose Number<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres_tiling.signature<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_tiling.signature'<br>_name.category_id topol_repres_tiling<br>_name.object_id signature<br>_definition.update 2018-02-06<br>_description.text <br>;<br> The tiling signature, written in the form \a[A^a^ . B^b^ ...]+\b[C^c^ . D^d^ ...]+...,<br> where square brackets envelop tile symbols, \a,\b,... are stoichiometric<br> coefficients, A, B, C, D, ... are sizes of tile faces, a,b,c,d, ... are<br> numbers of the faces of a given size in the tile.<br> The signature is written in a lexicographic order, smallest numbers first: <br> 5[6^4^]+[6^3^] = 56463 better than [6^3^]+5[6^4^] = 63564 <br>;<br>_type.contents Text<br>loop_<br> _description_example.case<br> _description_example.detail<br> '[6^4]' 'Natural tiling for diamond' <br> '3[4^6]+[4^6.6^8]+[4^12.6^8.8^6]' 'Natural tiling for zeolite LTA'<br>_type.purpose Encode<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres_tiling.tiles<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_tiling.tiles'<br>_name.category_id topol_repres_tiling<br>_name.object_id tiles<br>_definition.update 2018-01-30<br>_description.text <br>;<br> Number of independent tiles in the natural tiling.<br>;<br>_type.contents Index<br>_type.purpose Number<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save__topol_repres_tiling.vertices<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_tiling.vertices'<br>_name.category_id topol_repres_tiling<br>_name.object_id vertices<br>_definition.update 2018-01-30<br>_description.text <br>;<br> Number of independent tile vertices in the natural tiling.<br>;<br>_type.contents Index<br>_type.purpose Number<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save_topol_repres_tiling_faces<br><br>_<a href="http://definition.id">definition.id</a> topol_repres_tiling_faces<br>_name.category_id TOPOLOGY<br>_name.object_id topol_repres_tiling_faces<br>_definition.update 2018-02-13<br>_definition.scope Category<br>_definition.class Loop<br>_description.text <br>;<br><br> The TOPOL_REPRES_TILING_FACES category tabulates the faces<br> belonging to each tile in the tiling. Together with the<br> TOPOL_REPRES_TILING_TILES category it tabulates the information<br> contained in _topol_repres_tiling.signature. See the<br> TOPOL_REPRES_TILING category for further information.<br><br>;<br>loop_<br> _<a href="http://category_key.name">category_key.name</a><br> '_topol_repres_tiling_faces.tile_id' <br> '_topol_repres_tiling_faces.size' <br>loop_<br> _description_example.detail<br> _description_example.case<br> 'Expanded description of 3[4^6^]+[4^6^.6^8^]+[4^12^.6^8^.8^6^] tiling' <br>;<br> loop_<br> _<a href="http://topol_repres_tiling_tile.id">topol_repres_tiling_tile.id</a><br> _topol_repres_tiling_tile.count<br> a 3<br> b 1<br> c 1<br><br> loop_<br> _topol_repres_tiling_faces.tile_id<br> _topol_repres_tiling_faces.size<br> _topol_repres_tiling_faces.count<br> a 4 6<br> b 4 6<br> b 6 8<br> c 4 12<br> c 6 8<br> c 8 6<br>; <br><br>save_<br><br><br>save_topol_repres_tiling_faces.count<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_tiling_faces.count'<br>_name.category_id topol_repres_tiling_faces<br>_name.object_id count<br>_definition.update 2018-02-13<br>_description.text <br>;<br> The number of faces of this size in the tile<br>;<br>_type.contents Index<br>_type.purpose Number<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save_topol_repres_tiling_faces.size<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_tiling_faces.size'<br>_name.category_id topol_repres_tiling_faces<br>_name.object_id size<br>_definition.update 2018-02-13<br>_description.text <br>;<br> The size of the tile face.<br>;<br>_type.contents Count<br>_enumeration.range 3:<br>_type.purpose Number<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br>save_topol_repres_tiling_faces.tile_id<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_tiling_faces.tile_id'<br>_name.category_id topol_repres_tiling_faces<br>_name.object_id tile_id<br>_definition.update 2018-02-13<br>_description.text <br>;<br> The tile to which this face belongs. It must be one of the values provided<br> in _<a href="http://topol_repres_tiling_tile.id">topol_repres_tiling_tile.id</a><br>;<br>_type.contents Code<br>_name.linked_item_id '_<a href="http://topol_repres_tiling_tile.id">topol_repres_tiling_tile.id</a>'<br>_type.purpose Link<br>_type.source Related<br>_type.container Single<br><br>save_<br><br><br>save_topol_repres_tiling_tile<br><br>_<a href="http://definition.id">definition.id</a> topol_repres_tiling_tile<br>_name.category_id TOPOLOGY<br>_name.object_id topol_repres_tiling_tile<br>_definition.update 2018-02-13<br>_definition.scope Category<br>_definition.class Loop<br>_description.text <br>;<br><br> The TOPOL_REPRES_TILING_TILE category provides information on<br> each of the tiles in the tiling. Together with the<br> TOPOL_REPRES_TILING_FACES category it tabulates the information<br> contained in _topol_repres_tiling.signature. See the<br> TOPOL_REPRES_TILING category for further information.<br><br>;<br>_<a href="http://category_key.name">category_key.name</a> '_<a href="http://topol_repres_tiling_tile.id">topol_repres_tiling_tile.id</a>'<br><br>save_<br><br><br>save_topol_repres_tiling_tile.count<br><br>_<a href="http://definition.id">definition.id</a> '_topol_repres_tiling_tile.count'<br>_name.category_id topol_repres_tiling_tile<br>_name.object_id count<br>_definition.update 2018-02-13<br>_description.text <br>;<br> The number of this kind of tile in the tiling.<br>;<br>_type.contents Index<br>_type.purpose Number<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br><br><a href="http://save_topol_repres_tiling_tile.id">save_topol_repres_tiling_tile.id</a><br><br>_<a href="http://definition.id">definition.id</a> '_<a href="http://topol_repres_tiling_tile.id">topol_repres_tiling_tile.id</a>'<br>_name.category_id topol_repres_tiling_tile<br>_name.object_id id<br>_definition.update 2018-02-13<br>_description.text <br>;<br> An arbitrary, unique identifier for this tile type.<br>;<br>_type.contents Code<br>_type.purpose Key<br>_type.source Assigned<br>_type.container Single<br><br>save_<br><br>loop_<br> _dictionary_audit.version<br> _dictionary_audit.date<br> _dictionary_audit.revision<br> 0.3 2018-02-23 <br>;<br> Changed topol_bond to topol_link using node labels instead of atom labels.<br> Added coordinates, multiplicity and Wyckoff symbol to topol_repres_node. Added<br> in type and linking information. (J Hester.)<br>; <br> 0.4 2018-02-27<br>;<br> Added long-form examples provided by V Blatov. Version for review.<br>;<br><br><br></div>
</div></div></div></div></div></div></div></div></div>