Topology CIF dictionary for discussion and review
James Hester
jamesrhester at gmail.com
Mon Jun 4 06:08:21 BST 2018
Dear COMCIFS,
The discussion period for the Topological CIF dictionary saw some important
issues raised and resolved. The final updated version is at
https://github.com/COMCIFS/TopoCif/blob/master/Topology.dic. , and differs
primariliy from the review version in having dropped most datanames
connected with entanglement pending resolution within the community on the
best way to describe it.
The review period having well and truly finished, it is now approved and
will be sent off for technical editing. My thanks to Vladislav Blatov and
Davide Proserpio for initiating this project.
best wishes,
James
On 27 February 2018 at 16:11, James Hester <jamesrhester at gmail.com> wrote:
> Dear COMCIFS,
>
> 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 http://comcifs.github.io/
> Topology.dic.html.
>
> 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 (https://github.com/COMCIFS/
> TopoCif/issues), or by you forwarding an email from them to this list.
>
> For the record, I have appended the text dictionary to this email. It can
> also be viewed, along with a short history, at https://github.com/COMCIFS/
> TopoCif/blob/master/Topology.dic
>
> James.
> --
> T +61 (02) 9717 9907
> F +61 (02) 9717 3145
> M +61 (04) 0249 4148
>
> #\#CIF_2.0
> ############################################################
> #####################
> #
> #
> # Topology CIF dictionary
> #
> #
> #
> ############################################################
> #####################
> data_TOPOLOGY_CIF
>
> _dictionary.title TOPOLOGY_CIF
> _dictionary.class Instance
> _dictionary.version 0.4
> _dictionary.ddl_conformance 3.13.1
> _dictionary.date 2018-02-27
> _description.text
> ;
> The Topology CIF dictionary provides datanames for describing crystal
> structure
> topology. This is a DRAFT version and datanames in this dictionary
> should not
> be used until approval by COMCIFS.
> ;
> save_TOPOLOGY
>
> _definition.id TOPOLOGY
> _definition.scope Category
> _definition.class Head
> _description.text
> 'This category is the parent of all
> categories in the dictionary'
> _name.object_id TOPOLOGY
> _name.category_id TOPOLOGY_CIF
>
> save_
>
>
> save_topol
>
> _definition.id topol
> _name.category_id TOPOLOGY
> _name.object_id topol
> _definition.update 2018-01-30
> _definition.scope Category
> _definition.class Set
> _description.text
> ;
> The TOPOL category covers data on connectivity
> between atoms and structural groups and the
> related structural properties as calculated from
> the ATOM, CELL and SYMMETRY data.
> ;
>
> loop_
> _description_example.detail
> _description_example.case
>
> ;
> Connectivity of the diamond crystal structure.
> All atoms coincide with the nodes and all bonds coincide
> with the edges, so the atomic network coincides with the
> underlying net.
> ;
>
> ;
> loop_
> _symmetry_equiv_pos_site_id
> _symmetry_equiv_pos_as_xyz
> 1 x,y,z
> 2 1/4-x,1/4-y,z
> # Other symmetry elements skipped
> 13 -y,-x,-z
> # Other symmetry elements skipped
> 192 3/4-z,1/2+y,1/4-x
>
> loop_
> _atom_site_label
> _atom_site_type_symbol
> _atom_site_symmetry_multiplicity
> _atom_site_fract_x
> _atom_site_fract_y
> _atom_site_fract_z
> _atom_site_occupancy
> C1 C 8 0.12500 0.12500 0.12500 1.0000
>
> loop_
> _topol_repres_node.label
> _topol_repres_node.atom_label
> C1 C1
>
> loop_
> _topol_link.node_label_1
> _topol_link.node_label_2
> _topol_link.site_symmetry_1
> _topol_link.site_symmetry_2
> _topol_link.distance
> _topol_link.voronoi_solidangle
> _topol_link.type
> _topol_link.multiplicity
> C1 C1 1_0_0_0 13_0_0_0 1.5446 22.04 v 16
>
> _topol_repres.overall_topology_RCSR dia
> ;
>
> ;
> Connectivity of an underlying net of the calcite
> (CaCO3) crystal structure. The nodes of the underlying
> net correspond to Ca atoms and carbonate (CO3) groups.
> The underlying net has the NaCl (pcu-b in the RCSR
> nomenclature) topology.
> ;
>
> ;
> loop_
> _symmetry_equiv_pos_site_id
> _symmetry_equiv_pos_as_xyz
> 1 x,y,z
> 2 -y,x-y,z
> # Other symmetry elements elided
> 20 1/3+x-y,2/3-y,1/6-z
> # Other symmetry elements elided
> 36 1/3-y,2/3-x,1/6+z
>
> loop_
> _atom_site_label
> _atom_site_type_symbol
> _atom_site_symmetry_multiplicity
> _atom_site_fract_x
> _atom_site_fract_y
> _atom_site_fract_z
> _atom_site_occupancy
> C1 C 6 0.00000 0.00000 0.25000 1.0000
> O1 O 18 0.25930 0.00000 0.25000 1.0000
> Ca1 Ca 6 0.00000 0.00000 0.00000 1.0000
>
> loop_
> _topol_repres_node.label
> _topol_repres_node.chemical_formula_sum
> _topol_repres_node.fract_x
> _topol_repres_node.fract_y
> _topol_repres_node.fract_z
> ZA1 Ca 0.00000 0.00000 0.25000
> ZB1 CO3 0.00000 0.00000 0.00000
>
> loop_
> _topol_link.node_label_1
> _topol_link.node_label_2
> _topol_link.site_symmetry_1
> _topol_link.site_symmetry_2
> _topol_link.distance
> _topol_link.type
> _topol_link.multiplicity
> ZA1 ZB1 1_0_0_0 20_-1_-1_0 3.2122 v 36
>
> _topol_repres.overall_topology_RCSR pcu-b
> ;
>
> ;
> Connectivity of an underlying net of the cuprite (Cu2O)
> crystal structure. Oxygen atoms coincide with the nodes,
> while copper atoms represent the edges. There are two
> interpenetrating networks of the diamond topology.
> ;
>
> ;
> loop_
> _symmetry_equiv_pos_site_id
> _symmetry_equiv_pos_as_xyz
> 1 x,y,z
> 2 1/2-x,1/2-y,z
> # Symmetry elements elided
> 13 -y,-x,-z
> # Symmetry elements elided
> 48 1/2-z,y,1/2-x
>
> loop_
> _atom_site_label
> _atom_site_type_symbol
> _atom_site_symmetry_multiplicity
> _atom_site_fract_x
> _atom_site_fract_y
> _atom_site_fract_z
> _atom_site_occupancy
> O1 O 2 0.25000 0.25000 0.25000 1.0000
> Cu1 Cu 4 0.00000 0.00000 0.00000 1.0000
>
> loop_
> _topol_repres_node.label
> _topol_repres_node.atom_label
> Node1 O1
>
> loop_
> _topol_link.id
> _topol_link.node_label_1
> _topol_link.node_label_2
> _topol_link.site_symmetry_1
> _topol_link.site_symmetry_2
> _topol_link.type
> _topol_link.multiplicity
> 1 Node1 Node1 1_0_0_0 13_0_0_0 v 4
>
> loop_
> _topol_repres_edge.id
> _topol_repres_edge.chemical_formula_sum
> 1 Cu1
>
> _topol_repres.overall_topology_RCSR dia
> _topol_repres_entangl.type interp
> _topol_repres_entangl.interp_deg 2
> _topol_repres_entangl.interp_class Ia
> ;
>
> save_
>
>
> save__topol.repres_occurrence_total
>
> _definition.id '_topol.repres_occurrence_total'
> _name.category_id topol
> _name.object_id repres_occurrence_total
> _definition.update 2018-02-13
> _description.text
> ;
> The total number of occurrences in literature and databases of the
> underlying net topology at the time the data file was prepared.
> ;
> _type.contents Count
> _type.purpose Number
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save__topol.special_details
>
> _definition.id '_topol.special_details'
> _name.category_id topol
> _name.object_id special_details
> _definition.update 2018-01-30
> _description.text
> ;
> The description of topological information not covered by the
> existing data names in the topology categories.
> ;
> _type.contents Text
> _type.purpose Describe
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save_topol_link
>
> _definition.id topol_link
> _name.category_id TOPOLOGY
> _name.object_id topol_link
> _definition.update 2018-01-30
> _definition.scope Category
> _definition.class Loop
> _description.text
> ;
> The TOPOL_LINK category describes the crystal structure
> connectivity and encodes the weighted colored labeled quotient
> graph, from which the whole periodic net describing the
> overall topology of the crystal structure can be restored.
> The connections described in TOPOL_LINK may correspond to
> any vectors in the structure, not just bonds or contacts. The
> nodes that are linked are listed in TOPOL_REPRES_NODE.
> ;
> loop_
> _category_key.name
> '_topol_link.id'
>
> save_
>
>
> save__topol_link.node_label_1
>
> _definition.id '_topol_link.node_label_1'
> _name.category_id topol_link
> _name.object_id node_label_1
> _definition.update 2018-01-30
> _type.contents Code
> _description.text
> ;
> The labels of two nodes that form a link. These must match
> nodes specified in topol_repres_node
> ;
> _type.purpose Link
> _type.source Related
> _type.container Single
> _name.linked_item_id '_topol_repres_node.label'
>
> save_
>
>
> save__topol_link.node_label_2
>
> _definition.id '_topol_link.node_label_2'
> _name.category_id topol_link
> _name.object_id node_label_2
> _definition.update 2018-01-30
> _type.contents Code
> _description.text
> ;
> The labels of two nodes that form a link. These must match
> nodes specified in topol_repres_node
> ;
> _type.purpose Link
> _type.source Related
> _type.container Single
> _name.linked_item_id '_topol_repres_node.label'
>
> save_
>
>
> save_topol_link.distance
>
> _definition.id '_topol_link.distance'
> _name.category_id topol_link
> _name.object_id distance
> _definition.update 2018-01-30
> _description.text 'The link length in angstroms.'
> _enumeration.range 0.:
> _type.contents Real
> _type.purpose Measurand
> _type.source Derived
> _type.container Single
> _units.code angstroms
>
> save_
>
>
> save_topol_link.id
>
> _definition.id '_topol_link.id'
> _name.category_id topol_link
> _name.object_id id
> _definition.update 2018-01-30
> _description.text 'The identifier of the link.'
> _type.contents Code
> _type.purpose Key
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save_topol_link.multiplicity
>
> _definition.id '_topol_link.multiplicity'
> _name.category_id topol_link
> _name.object_id multiplicity
> _definition.update 2018-01-30
> _description.text 'The number of these links in the
> unit cell.'
> _enumeration.range 1:
> _type.contents Integer
> _type.purpose Number
> _type.source Derived
> _type.container Single
>
> save_
>
>
> save_topol_link.site_symmetry_1
>
> _definition.id '_topol_link.site_symmetry_1'
> _name.category_id topol_link
> _name.object_id site_symmetry_1
> _definition.update 2018-01-30
> _type.contents Code
> _description.text
> ;
> The symmetry code of each node as the symmetry-equivalent
> position number n and the cell translation number xyz. These
> numbers are combined to form the code n_x_y_z. The character
> string n_x_y_z is composed as follows: n refers to the symmetry
> operation that is applied to the coordinates of the node. It
> must match a number given in _space_group.symop_id. x, y and z
> are the translations that are subsequently applied to the
> symmetry-transformed coordinates to generate the node used in
> calculating the link. x, y and z can be any integer values.
> Note that this is a different convention to that used in the
> core dictionary.
> ;
> loop_
> _description_example.case
> 21_1_1_0
> _type.purpose Encode
> _type.source Derived
> _type.container Single
>
> save_
>
>
> save_topol_link.site_symmetry_2
>
> _definition.id '_topol_link.site_symmetry_2'
> _name.category_id topol_link
> _name.object_id site_symmetry_2
> _definition.update 2018-01-30
> _type.contents Code
> _description.text
> ;
> The symmetry code of each node as the symmetry-equivalent
> position number n and the cell translation number xyz. These
> numbers are combined to form the code n_x_y_z. The character
> string n_x_y_z is composed as follows: n refers to the symmetry
> operation that is applied to the coordinates of the node. It
> must match a number given in _space_group_symop_id. x, y and z
> are the translations that are subsequently applied to the
> symmetry-transformed coordinates to generate the node used in
> calculating the link. x, y and z can be any integer values.
> Note that this is a different convention to that used in the
> core dictionary.
> ;
> loop_
> _description_example.case
> 21_1_1_0
> _type.purpose Encode
> _type.source Derived
> _type.container Single
>
> save_
>
>
> save_topol_link.type
>
> _definition.id '_topol_link.type'
> _name.category_id topol_link
> _name.object_id type
> _definition.update 2018-02-06
> _type.container Single
> _type.purpose State
> _description.text
> ;
> The chemical bond type associated with the connection between the
> two sites.
> ;
> _type.contents Code
> loop_
> _enumeration_set.state
> _enumeration_set.detail
> sg 'single bond'
> db 'double bond'
> tr 'triple bond'
> qd 'quadruple bond'
> ar 'aromatic bond'
> dl 'delocalized double bond'
> v 'valence bond'
> pi 'pi bond'
> hb 'hydrogen bond'
> s 'specific bond'
> hg 'halogen bond'
> vw 'van der Waals contact'
> no 'no bond'
> ab 'any kind of bond (unspecified)'
> _type.source Assigned
>
> save_
>
>
> save_topol_link.voronoi_solidangle
>
> _definition.id '_topol_link.voronoi_solidangle'
> _name.category_id topol_link
> _name.object_id voronoi_solidangle
> _definition.update 2018-02-06
> _enumeration.range 1:50
> _description.text
> ;
> The solid angle fraction of the interatomic contact A-X, which is
> the percentage of the sphere of unit radius cut by the pyramid with
> the
> basal face of the Voronoi polyhedron of A or X, the two atoms defining
> the contact. The total solid angle (the whole sphere) is equal to 100.
> The face used is that corresponding to the A-X interatomic contact.
> ;
> _type.contents Real
> _type.purpose Measurand
> _type.source Derived
> _type.container Single
> _units.code none
>
> save_
>
>
> save_topol_repres
>
> _definition.id topol_repres
> _name.category_id TOPOLOGY
> _name.object_id topol_repres
> _definition.update 2018-01-30
> _definition.scope Category
> _definition.class Set
> _description.text
> ;
> The TOPOL_REPRES category describes a particular crystal
> structure representation, which corresponds to the periodic
> (underlying) net topology specified in the TOPOL_BOND
> category. The underlying net is the net of centroids of
> structural units. The edges of this net represent the links
> between the units.
> ;
>
> save_
>
>
> save__topol_repres.genus
>
> _definition.id '_topol_repres.genus'
> _name.category_id topol_repres
> _name.object_id genus
> _definition.update 2018-02-06
> _description.text
> ;
> The genus of the underlying net, defined as the cyclomatic number of
> its
> own quotient graph: g = 1 + e - v, where e and v are the number of
> edges and vertices in the quotient graph. The quotient graph is a
> finite
> graph that contains all of the information of the periodic net: the
> vertices
> of the graph are the vertices of a translational repeat unit and the
> edges
> are all the edges of the repeat unit. See O. Delgado_Friedrichs, M.
> O'Keeffe
> J. Sol. State Chem. 178 (2005) 2480-2485
> ;
> _type.contents Index
> _type.purpose Number
> _type.source Derived
> _type.container Single
>
> save_
>
>
> save__topol_repres.overall_topology
>
> _definition.id '_topol_repres.overall_topology'
> _name.category_id topol_repres
> _name.object_id overall_topology
> _definition.update 2018-01-30
> _description.text
> ;
> The overall topology symbol in an arbitrary form.
> ;
> _type.contents Text
> loop_
> _description_example.case
> 'face-centered cubic topology'
> _type.purpose Describe
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save__topol_repres.overall_topology_EPINET
>
> _definition.id '_topol_repres.overall_
> topology_EPINET'
> _name.category_id topol_repres
> _name.object_id overall_topology_EPINET
> _definition.update 2018-01-30
> _description.text
> ;
> The identifier for the overall topology as listed
> in the EPINET database at http://epinet.anu.edu.au
> ;
> _type.contents Text
> loop_
> _description_example.case
> sqc6
> _type.purpose Encode
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save__topol_repres.overall_topology_RCSR
>
> _definition.id '_topol_repres.overall_
> topology_RCSR'
> _name.category_id topol_repres
> _name.object_id overall_topology_RCSR
> _definition.update 2018-01-30
> _description.text
> ;
> The overall topology symbol according to the RCSR nomenclature
> described
> by O'Keeffe, M., Peskov, M.A., Ramsden S. J., Yaghi O.M. (2008) Acc.
> Chem.
> Res. 41, 1782-1789.
> ;
> _type.contents Text
> loop_
> _description_example.case
> dia
> _type.purpose Encode
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save__topol_repres.overall_topology_SP
>
> _definition.id '_topol_repres.overall_
> topology_SP'
> _name.category_id topol_repres
> _name.object_id overall_topology_SP
> _definition.update 2018-01-30
> _description.text
> ;
> The overall topology symbol according to the nomenclature of
> Fischer for sphere packings described in Koch, E., Fischer, W.
> and Sowa, H. (2006) Acta Cryst. A62, 152-167.
> ;
> _type.contents Text
> loop_
> _description_example.case
> 4/6/c1
> _type.purpose Encode
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save__topol_repres.overall_topology_TOPOS
>
> _definition.id '_topol_repres.overall_
> topology_TOPOS'
> _name.category_id topol_repres
> _name.object_id overall_topology_TOPOS
> _definition.update 2018-02-06
> _description.text
> ;
> The overall topology symbol according to the TOPOS nomenclature. TOPOS
> symbols NDn are interpreted as follows: N is a sequence of degrees
> (coordination numbers) of all independent nodes; D is one of the
> letters
> C (chain), L (layer) or T (three-periodic) designating the
> dimensionality
> of the net; and n enumerates non-isomorphic nets with a given ND
> sequence.
> For finite (molecular) graphs the symbols NMK-n are used, where k is
> the
> number of vertices (atoms) in the graph. See Alexandrov, E.V.,
> Blatov, V.A.,
> Kochetkov, A.V. & Proserpio, D.M. (2011) CrystEngComm, 13, 3947-3958.
> ;
> _type.contents Text
> loop_
> _description_example.case
> '3,3,4T3'
> _description_example.detail
> ;
> The third three-periodic trinodal net with two 3-coordinated and one
> 4-coordinated independent nodes
> ;
> _type.purpose Encode
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save__topol_repres.period
>
> _definition.id '_topol_repres.period'
> _name.category_id topol_repres
> _name.object_id period
> _definition.update 2018-01-30
> _type.container Single
> _type.purpose State
> _description.text
> ;
> Periodicity of the underlying net. The allowed data values
> have the following meaning:
> 0 0-periodic (finite)
> 1 1-periodic (chain)
> 2 2-periodic (layer)
> 3 3-periodic (framework)
>
> ;
> _type.contents Count
> _enumeration.range 0:3
> _type.source Derived
>
> save_
>
>
> save__topol_repres.td10
>
> _definition.id '_topol_repres.td10'
> _name.category_id topol_repres
> _name.object_id td10
> _definition.update 2018-01-30
> _description.text
> ;
> The topological density TD10 of the underlying net. This is the
> cumulative
> sum of the first ten shells of topological neighbours including the
> central
> atom. For structures with more than one kind of vertex in the
> asymmetric
> unit the value given is a weighted average over the vertices.
> ;
> _type.contents Index
> _type.purpose Number
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save__topol_repres.total_point_symbol
>
> _definition.id '_topol_repres.total_point_symbol'
> _name.category_id topol_repres
> _name.object_id total_point_symbol
> _definition.update 2018-01-30
> _description.text
> ;
> The total point symbol of the underlying net. This value summarizes
> all the
> point symbols for the non-equivalent nodes with their stoichiometric
> coefficients.
> ;
> _type.contents Text
> loop_
> _description_example.case
> _description_example.detail
> '{6^6}' 'Point symbol for diamond'
> '{4.6^2}_2{4^2.6^10.8^3}' '3,6-coordinated underlying net of
> TiO2'
> _type.purpose Encode
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save_topol_repres_edge
>
> _definition.id topol_repres_edge
> _name.category_id TOPOLOGY
> _name.object_id topol_repres_edge
> _definition.update 2018-01-30
> _definition.scope Category
> _definition.class Loop
> _description.text
> ;
> The TOPOL_REPRES_EDGE category describes the chemical composition of
> the edges of the underlying net.
> ;
> _category_key.name '_topol_repres_edge.id'
>
> save_
>
>
> save__topol_repres_edge.chemical_formula_iupac
>
> _definition.id '_topol_repres_edge.chemical_
> formula_iupac'
> _name.category_id topol_repres_edge
> _name.object_id chemical_formula_iupac
> _definition.update 2018-01-30
> _description.text
> ;Formula of the residue or ion, which corresponds to the node
> expressed in conformance with IUPAC rules.
> ;
> _type.contents Text
> _type.purpose Encode
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save__topol_repres_edge.chemical_formula_moiety
>
> _definition.id '_topol_repres_edge.chemical_
> formula_moiety'
> _name.category_id topol_repres_edge
> _name.object_id chemical_formula_moiety
> _definition.update 2018-01-30
> _description.text
> ;Formula of the residue or ion, which corresponds to the node.
> The formula is written in accordance with the rules of the
> _chemical_formula_moiety tag.
> ;
> _type.contents Text
> _type.purpose Encode
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save__topol_repres_edge.chemical_formula_sum
>
> _definition.id '_topol_repres_edge.chemical_
> formula_sum'
> _name.category_id topol_repres_edge
> _name.object_id chemical_formula_sum
> _definition.update 2018-01-30
> _description.text
> ;Formula of the residue or ion, which corresponds to the node.
> The formula is written in accordance with the rules of the
> _chemical_formula_sum tag.
> ;
> _type.contents Text
> _type.purpose Encode
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save__topol_repres_edge.id
>
> _definition.id '_topol_repres_edge.id'
> _name.category_id topol_repres_edge
> _name.object_id id
> _definition.update 2018-01-30
> _description.text
> ;The label of the edge. These must match labels
> specified as _topol_link.id in the topol_link list.
> ;
> _name.linked_item_id '_topol_link.id'
> _type.contents Code
> _type.purpose Link
> _type.source Related
> _type.container Single
>
> save_
>
>
> save_topol_repres_entangl
>
> _definition.id topol_repres_entangl
> _name.category_id TOPOLOGY
> _name.object_id topol_repres_entangl
> _definition.update 2018-01-30
> _definition.scope Category
> _definition.class Set
> _description.text
> ;The TOPOL_REPRES_ENTANGL category describes entanglements in the
> underlying net. An entangled net can be separated into two or
> more motifs.
> ;
>
> save_
>
>
> save__topol_repres_entangl.interp_class
>
> _definition.id '_topol_repres_entangl.interp_
> class'
> _name.category_id topol_repres_entangl
> _name.object_id interp_class
> _definition.update 2018-01-30
> _type.container Single
> _type.purpose State
> _description.text
> ;
>
> The class of the interpenetration as defined in Baburin I. A.,
> Blatov V. A., Carlucci L., Ciani G., Proserpio D. M. J. (2005)
> Solid State Chem., 178, 2452-2474. The classes are determined
> based on the way in which the overall net is generated from
> individual identical motifs using combinations of translations
> and symmetry elements.
>
> ;
> _type.contents Text
> loop_
> _enumeration_set.state
> _enumeration_set.detail
> Ia 'all nets generated by a single translation'
> Ib 'at least two vectors required to generate all
> nets'
> IIa 'all nets related by a single symmetry element'
> IIb 'at least two symmetry elements required to generate
> all nets'
> IIIa 'all nets generated by a combination of a single
> translation and single non-translating symmetry element'
> IIIb 'all nets generated by a combination of at least two
> translations and a single non-translating symmetry element'
> IIIc 'all nets generated by a combination of a single
> translation and at least two non-translating symmetry elements'
> IIId 'a combination of at least two translations and at
> least two non-translating symmetry elements required to generate all nets'
> _type.source Assigned
>
> save_
>
>
> save__topol_repres_entangl.interp_deg
>
> _definition.id '_topol_repres_entangl.interp_deg'
> _name.category_id topol_repres_entangl
> _name.object_id interp_deg
> _definition.update 2018-01-30
> _description.text 'The finite number of
> interpenetrating nets.'
> _type.contents Index
> _type.purpose Number
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save__topol_repres_entangl.period
>
> _definition.id '_topol_repres_entangl.period'
> _name.category_id topol_repres_entangl
> _name.object_id period
> _definition.update 2018-01-30
> _type.container Single
> _description.text
> ;
> Periodicity of the entangled array. Integers are interpreted as
> follows:
> 0 '0-periodic (finite)'
> 1 '1-periodic (chain)'
> 2 '2-periodic (layer)'
> 3 '3-periodic (framework)'
>
> ;
> _enumeration.range 0:3
> _type.contents Count
> _type.purpose Number
> _type.source Assigned
>
> save_
>
>
> save__topol_repres_entangl.type
>
> _definition.id '_topol_repres_entangl.type'
> _name.category_id topol_repres_entangl
> _name.object_id type
> _definition.update 2018-01-30
> _type.container Single
> _type.purpose State
> _description.text
> ;The type of the entanglement as described in Proserpio, D. M.
> (2010) Nat. Chem. 2, 435-436 and Carlucci L., Ciani G.,
> Proserpio D. M., Mitina T. G., Blatov V. A. (2014) Chem.
> Rev. 114, 7557-7580
> ;
> _type.contents Code
> loop_
> _enumeration_set.state
> _enumeration_set.detail
> borr Borromean
> brun Brunnian
> caten catenation
> interp interpenetration
> polycat_inc 'inclined polycatenation'
> polycat_par 'parallel polycatenation'
> polythread polythreading
> selfcat self-catenation
> undef 'no special type is assigned'
> _type.source Assigned
>
> save_
>
>
> save_topol_repres_entangl_ERN
>
> _definition.id topol_repres_entangl_ERN
> _name.category_id TOPOLOGY
> _name.object_id topol_repres_entangl_ERN
> _definition.update 2018-02-13
> _definition.scope Category
> _definition.class Loop
> _description.text
> ;
> Topology of the entanglement described as an extended ring net (ERN).
> The name of the extended ring net is specified in one or more of the
> standard nomenclatures.
> ;
> _category_key.name '_topol_repres_entangl_ERN.
> nomenclature'
>
> save_
>
>
> save_topol_repres_entangl_ERN.name
>
> _definition.id '_topol_repres_entangl_ERN.name'
> _name.category_id topol_repres_entangl_ERN
> _name.object_id name
> _definition.update 2018-02-13
> _description.text
> ;
> The symbol or name of the extended ring net in the specified
> nomenclature.
> ;
> _type.contents Text
> _type.purpose Describe
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save_topol_repres_entangl_ERN.nomenclature
>
> _definition.id '_topol_repres_entangl_ERN.
> nomenclature'
> _name.category_id topol_repres_entangl_ERN
> _name.object_id nomenclature
> _definition.update 2018-02-13
> _description.text
> ;
> The nomenclature used to describe the extended ring net. See the
> TOPOL_REPRES
> category for detailed information on the source for the nomenclatures.
> ;
> _type.contents Code
> loop_
> _enumeration_set.state
> _enumeration_set.detail
> TOPOS 'The TOPOS nomenclature'
> SP 'Sphere packing'
> RCSR 'RCSR nomenclature'
> Epinet 'Epinet database identifier'
> Arbitrary 'Non-standard identifier'
> _type.purpose Key
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save_topol_repres_entangl_HRN
>
> _definition.id topol_repres_entangl_HRN
> _name.category_id TOPOLOGY
> _name.object_id topol_repres_entangl_HRN
> _definition.update 2018-02-13
> _definition.scope Category
> _definition.class Loop
> _description.text
> ;Topology of the entanglement described as a Hopf ring net (HRN).
> The name of the extended ring net is specified in one or more of the
> standard nomenclatures.
> ;
> _category_key.name '_topol_repres_entangl_HRN.
> nomenclature'
>
> save_
>
>
> save_topol_repres_entangl_HRN.name
>
> _definition.id '_topol_repres_entangl_HRN.name'
> _name.category_id topol_repres_entangl_HRN
> _name.object_id name
> _definition.update 2018-02-13
> _description.text
> 'The symbol or name of the Hopf
> ring net in the specified nomenclature.'
> _type.contents Text
> _type.purpose Encode
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save_topol_repres_entangl_HRN.nomenclature
>
> _definition.id '_topol_repres_entangl_HRN.
> nomenclature'
> _name.category_id topol_repres_entangl_HRN
> _name.object_id nomenclature
> _definition.update 2018-02-13
> _description.text
> ;The nomenclature used to describe the Hopf ring net. See the TOPOL_REPRES
> category for detailed information on the source for the nomenclatures.
> ;
> _type.contents Code
> loop_
> _enumeration_set.state
> _enumeration_set.detail
> TOPOS 'The TOPOS nomenclature'
> SP 'Sphere packing'
> RCSR 'RCSR nomenclature'
> Epinet 'Epinet database identifier'
> Arbitrary 'Non-standard identifier'
> _type.purpose Key
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save_topol_repres_node
>
> _definition.id topol_repres_node
> _name.category_id TOPOLOGY
> _name.object_id topol_repres_node
> _definition.update 2018-02-06
> _definition.scope Category
> _definition.class Set
> _description.text
> ;The TOPOL_REPRES_NODE category describes the chemical composition,
> structure
> and topological properties of the nodes of the underlying net.
> See Blatov V.A., O'Keeffe M., Proserpio D. M. CrystEngComm, 2010, 12,
> 44-48.
> Nodes may be specified by reference to atom sites, or by explicitly
> giving their
> coordinates.
> ;
> loop_
> _category_key.name
> '_topol_repres_node.label'
>
> save_
>
>
> save__topol_repres_node.atom_label
>
> _definition.id '_topol_repres_node.atom_label'
> _name.object_id atom_label
> _name.category_id topol_repres_node
> _definition.class Datum
> _description.text
> 'The atom label corresponding to
> this node. Not all nodes have to coincide with atom sites.'
> _type.purpose Link
> _type.source Related
> _type.container Single
> _type.contents Code
> _name.linked_item_id '_atom_site.label'
>
> save_
>
>
> save__topol_repres_node.chemical_formula_iupac
>
> _definition.id '_topol_repres_node.chemical_
> formula_iupac'
> _name.category_id topol_repres_node
> _name.object_id chemical_formula_iupac
> _definition.update 2018-01-30
> _description.text
> ;Formula of the residue or ion, which corresponds to the node
> expressed in conformance with IUPAC rules.
> ;
> _type.contents Text
> _type.purpose Encode
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save__topol_repres_node.chemical_formula_moiety
>
> _definition.id '_topol_repres_node.chemical_
> formula_moiety'
> _name.category_id topol_repres_node
> _name.object_id chemical_formula_moiety
> _definition.update 2018-01-30
> _description.text
> ;Formula of the residue or ion, which corresponds to the node.
> The formula is written in accordance with the rules of the
> _chemical_formula_moiety tag.
> ;
> _type.contents Text
> _type.purpose Encode
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save__topol_repres_node.chemical_formula_sum
>
> _definition.id '_topol_repres_node.chemical_
> formula_sum'
> _name.category_id topol_repres_node
> _name.object_id chemical_formula_sum
> _definition.update 2018-01-30
> _description.text
> ;Formula of the residue or ion, which corresponds to the node.
> The formula is written in accordance with the rules of the
> _chemical_formula_sum tag.
> ;
> _type.contents Text
> _type.purpose Encode
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save__topol_repres_node.CS
>
> _definition.id '_topol_repres_node.CS'
> _name.category_id topol_repres_node
> _name.object_id CS
> _definition.update 2018-02-06
> _description.text
> ;The coordination sequence is a sequence of numbers counting the
> atoms in the 1st, 2nd, 3rd etc. coordination shells of any given
> node in the net. In other words, the kth entry in the list is the
> number of vertices linked to the node by a path of exactly k
> steps. It is usually listed up to k=10
> ;
> _type.contents Integer
> _type.container List
> loop_
> _description_example.case
> _description_example.detail
> [4 12 24 42 64 92 124 162 204 252] 'The diamond coordination
> sequence'
> _type.purpose Number
> _type.source Derived
>
> save_
>
>
> save__topol_repres_node.ES
>
> _definition.id '_topol_repres_node.ES'
> _name.category_id topol_repres_node
> _name.object_id ES
> _definition.update 2018-02-06
> _description.text
> ;The extended point symbol of the node lists all shortest circuits
> for each angle for each non-equivalent atom. A(b).B(c)... there
> are b A-rings and c B-rings for all the N(N-1) circuits per node.
> It is sorted so shortest rings came first For 4-coordinated
> nodess only, the angles are grouped in opposite pairs; ab,cd and
> ac,bd and ad,bc (written in lexicographic order smallest numbers
> first).
> ;
> _type.contents Text
> loop_
> _description_example.case
> _description_example.detail
> 6(2).6(2).6(2).6(2).6(2).6(2) 'ES for a vertex in the
> diamond structure'
> 4.6(2).4.8(3).6(2).6(2) 'ES for one vertex of feldspar
> net'
> 7(2).9(2).7(3).7(3).7(3).7(3) 'ES for the vertex of
> qzd net'
> 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'
> _type.purpose Encode
> _type.source Derived
> _type.container Single
>
> save_
>
>
> save__topol_repres_node.fract_x
>
> _definition.id '_topol_repres_node.fract_x'
> _name.object_id fract_x
> _name.category_id topol_repres_node
> _definition.class Datum
> _import.get [{'save':fract_coord 'file':templ_attr.cif}]
>
> save_
>
>
> save__topol_repres_node.fract_y
>
> _definition.id '_topol_repres_node.fract_y'
> _name.object_id fract_y
> _name.category_id topol_repres_node
> _definition.class Datum
> _import.get [{'save':fract_coord 'file':templ_attr.cif}]
>
> save_
>
>
> save__topol_repres_node.fract_z
>
> _definition.id '_topol_repres_node.fract_z'
> _name.object_id fract_z
> _name.category_id topol_repres_node
> _definition.class Datum
> _import.get [{'save':fract_coord 'file':templ_attr.cif}]
>
> save_
>
>
> save__topol_repres_node.label
>
> _definition.id '_topol_repres_node.label'
> _name.category_id topol_repres_node
> _name.object_id label
> _definition.update 2018-01-30
> _description.text
> ;The label of the node, which corresponds to a particular
> node of the crystal structure representation.
> ;
> _type.contents Text
> _type.purpose Key
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save__topol_repres_node.point_symbol
>
> _definition.id '_topol_repres_node.point_symbol'
> _name.category_id topol_repres_node
> _name.object_id point_symbol
> _definition.update 2018-02-06
> _description.text
> ;The (short) point symbol of the node. This lists the number and size of
> the shortest closed chains of connected nodes (circuits) starting from
> any non-equivalent node in the net. For a N-coordinated node there are
> N(N-1) circuits
> ;
> _type.contents Text
> loop_
> _description_example.case
> _description_example.detail
> 6^6 'Point symbol for a diamond vertex'
> 4^2.6^3.8 'Point symbol for a feldspar 4-coordinated
> vertex'
> 7^5.9 'Point symbol for the vertex of 4-c qzd net'
> 4^4.6^6 'Point symbol for the vertex of 5-c sqp net'
> _type.purpose Encode
> _type.source Derived
> _type.container Single
>
> save_
>
>
> save__topol_repres_node.symmetry_multiplicity
>
> _definition.id '_topol_repres_node.symmetry_
> multiplicity'
> _name.object_id symmetry_multiplicity
> _name.category_id topol_repres_node
> _definition.class Datum
> _description.text
> ;The number of different sites that are generated by the
> application of the space-group symmetry to the coordinates
> given for this site. It is equal to the multiplicity given
> for this Wyckoff site in International Tables for Cryst.
> Vol. A (2002).
> ;
> _type.purpose Number
> _type.source Derived
> _type.container Single
> _type.contents Index
> _enumeration.range 1:192
> _definition.update 2018-02-23
>
> save_
>
>
> save__topol_repres_node.VS
>
> _definition.id '_topol_repres_node.VS'
> _name.category_id topol_repres_node
> _name.object_id VS
> _definition.update 2018-02-06
> _description.text
> ;The vertex symbol of a node provides similar information to the
> extended point symbol, but only for rings, which are circuits
> that contain no shortcuts, that is, are not the sum of two
> smaller circuits. There may be circuits that cannot be rings. If
> there are no rings meeting at a particular angle of the node, the
> symbol '*' is used instead of the A^a symbol. It is sorted so
> shortest rings came first For 4-coordinated nodess only, the
> angles are grouped in opposite pairs; ab,cd and ac,bd and ad,bc
> (written in lexicographic order smallest numbers first). In the
> ordering the symbol '*' is equivalent to zero.
> ;
> _type.contents Text
> loop_
> _description_example.case
> _description_example.detail
> 6(2).6(2).6(2).6(2).6(2).6(2) 'Vertex symbol for
> diamond'
> 4.6(2).4.8.6.6(2) 'VS for one vertex of feldspar net'
> 7(2).*.7(3).7(3).7(3).7(3) 'VS for the vertex of qzd
> net'
> 4.4.4.4.6.6.6(5).6(5).6(5).6(5) 'VS for the vertex of
> 5-c sqp net'
> _type.purpose Encode
> _type.source Derived
> _type.container Single
>
> save_
>
>
> save__topol_repres_node.Wyckoff_symbol
>
> _definition.id '_topol_repres_node.Wyckoff_
> symbol'
> _name.object_id Wyckoff_symbol
> _name.category_id topol_repres_node
> _definition.class Datum
> _description.text
> ;The Wyckoff symbol (letter) as listed in the space-group section
> of International Tables for Crystallography, Vol. A (1987).
> ;
> _definition.update 2018-02-23
> _type.purpose Encode
> _type.source Assigned
> _type.container Single
> _type.contents Code
>
> save_
>
>
> save_topol_repres_occurrence
>
> _definition.id topol_repres_occurrence
> _name.category_id TOPOLOGY
> _name.object_id topol_repres_occurrence
> _definition.update 2018-01-30
> _definition.scope Category
> _definition.class Loop
> _description.text
> ;The TOPOL_REPRES_OCCURRENCE category describes the occurrence of the
> underlying net topology in crystal structures.
> ;
> _category_key.name '_topol_repres_occurrence.id'
>
> save_
>
>
> save__topol_repres_occurrence.refcode
>
> _definition.id '_topol_repres_occurrence.refcode'
> _name.category_id topol_repres_occurrence
> _name.object_id refcode
> _definition.update 2018-01-30
> _description.text
> ;Reference code in a crystallographic database to the
> crystallographic data of the crystal structure with the
> underlying net topology.
> ;
> _type.contents Text
> _type.purpose Encode
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save__topol_repres_occurrence.reference
>
> _definition.id '_topol_repres_occurrence.
> reference'
> _name.category_id topol_repres_occurrence
> _name.object_id reference
> _definition.update 2018-01-30
> _description.text
> ;Reference to a publication, where a crystal structure with the
> underlying net topology was characterized.
> ;
> _type.contents Text
> _type.purpose Describe
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save_topol_repres_occurrence.id
>
> _definition.id '_topol_repres_occurrence.id'
> _name.category_id topol_repres_occurrence
> _name.object_id id
> _definition.update 2018-02-13
> _description.text 'A unique identifier for the
> literature or database reference'
> _type.contents Text
> _type.purpose Key
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save_topol_repres_tiling
>
> _definition.id topol_repres_tiling
> _name.category_id TOPOLOGY
> _name.object_id topol_repres_tiling
> _definition.update 2018-02-06
> _definition.scope Category
> _definition.class Set
> _description.text
> ;
>
> The TOPOL_REPRES_TILING category describes the natural tiling
> corresponding to the underlying net. A tiling is a
> partition of crystal space using generalised polyhedra, and a
> natural tiling is one for which tiles are the smallest possible
> that conserve the full symmetry of the net and for which the
> faces are all locally strong rings. This means that there is no
> single largest face (face with the largest number of vertices)
> as such a face will be the some of the other smaller faces.
>
> The tile signature contains the sizes of the tile faces and
> the number of faces of a given size in the tile.
>
> See: Blatov V. A., Delgado-Friedrichs, O., O'Keeffe M.,
> Proserpio D. M. Acta Cryst. 2007, A63, 418-425
>
> ;
>
> save_
>
>
> save__topol_repres_tiling.Dsize
>
> _definition.id '_topol_repres_tiling.Dsize'
> _name.category_id topol_repres_tiling
> _name.object_id Dsize
> _definition.update 2018-01-30
> _description.text
> ;
> The number of distinct (not symmetry-related) chambers in the
> tiling.
> ;
> _type.contents Index
> _type.purpose Number
> _type.source Derived
> _type.container Single
>
> save_
>
>
> save__topol_repres_tiling.dual
>
> _definition.id '_topol_repres_tiling.dual'
> _name.category_id topol_repres_tiling
> _name.object_id dual
> _definition.update 2018-01-30
> _description.text
> ;
> The overall topology symbol of the dual net, which corresponds
> to the net of the dual of the natural tiling.
> ;
> _type.contents Text
> _type.purpose Encode
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save__topol_repres_tiling.edges
>
> _definition.id '_topol_repres_tiling.edges'
> _name.category_id topol_repres_tiling
> _name.object_id edges
> _definition.update 2018-01-30
> _description.text
> ;
> Number of independent tile edges in the natural tiling.
> ;
> _type.contents Index
> _type.purpose Number
> _type.source Recorded
> _type.container Single
>
> save_
>
>
> save__topol_repres_tiling.faces
>
> _definition.id '_topol_repres_tiling.faces'
> _name.category_id topol_repres_tiling
> _name.object_id faces
> _definition.update 2018-01-30
> _description.text
> ;
> Number of independent tile faces in the natural tiling.
> ;
> _type.contents Index
> _type.purpose Number
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save__topol_repres_tiling.signature
>
> _definition.id '_topol_repres_tiling.signature'
> _name.category_id topol_repres_tiling
> _name.object_id signature
> _definition.update 2018-02-06
> _description.text
> ;
> The tiling signature, written in the form \a[A^a^ . B^b^ ...]+\b[C^c^
> . D^d^ ...]+...,
> where square brackets envelop tile symbols, \a,\b,... are
> stoichiometric
> coefficients, A, B, C, D, ... are sizes of tile faces, a,b,c,d, ...
> are
> numbers of the faces of a given size in the tile.
> The signature is written in a lexicographic order, smallest numbers
> first:
> 5[6^4^]+[6^3^] = 56463 better than [6^3^]+5[6^4^] = 63564
> ;
> _type.contents Text
> loop_
> _description_example.case
> _description_example.detail
> '[6^4]' 'Natural tiling for diamond'
> '3[4^6]+[4^6.6^8]+[4^12.6^8.8^6]' 'Natural tiling for
> zeolite LTA'
> _type.purpose Encode
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save__topol_repres_tiling.tiles
>
> _definition.id '_topol_repres_tiling.tiles'
> _name.category_id topol_repres_tiling
> _name.object_id tiles
> _definition.update 2018-01-30
> _description.text
> ;
> Number of independent tiles in the natural tiling.
> ;
> _type.contents Index
> _type.purpose Number
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save__topol_repres_tiling.vertices
>
> _definition.id '_topol_repres_tiling.vertices'
> _name.category_id topol_repres_tiling
> _name.object_id vertices
> _definition.update 2018-01-30
> _description.text
> ;
> Number of independent tile vertices in the natural tiling.
> ;
> _type.contents Index
> _type.purpose Number
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save_topol_repres_tiling_faces
>
> _definition.id topol_repres_tiling_faces
> _name.category_id TOPOLOGY
> _name.object_id topol_repres_tiling_faces
> _definition.update 2018-02-13
> _definition.scope Category
> _definition.class Loop
> _description.text
> ;
>
> The TOPOL_REPRES_TILING_FACES category tabulates the faces
> belonging to each tile in the tiling. Together with the
> TOPOL_REPRES_TILING_TILES category it tabulates the information
> contained in _topol_repres_tiling.signature. See the
> TOPOL_REPRES_TILING category for further information.
>
> ;
> loop_
> _category_key.name
> '_topol_repres_tiling_faces.tile_id'
> '_topol_repres_tiling_faces.size'
> loop_
> _description_example.detail
> _description_example.case
> 'Expanded description of 3[4^6^]+[4^6^.6^8^]+[4^12^.6^8^.8^6^]
> tiling'
> ;
> loop_
> _topol_repres_tiling_tile.id
> _topol_repres_tiling_tile.count
> a 3
> b 1
> c 1
>
> loop_
> _topol_repres_tiling_faces.tile_id
> _topol_repres_tiling_faces.size
> _topol_repres_tiling_faces.count
> a 4 6
> b 4 6
> b 6 8
> c 4 12
> c 6 8
> c 8 6
> ;
>
> save_
>
>
> save_topol_repres_tiling_faces.count
>
> _definition.id '_topol_repres_tiling_faces.count'
> _name.category_id topol_repres_tiling_faces
> _name.object_id count
> _definition.update 2018-02-13
> _description.text
> ;
> The number of faces of this size in the tile
> ;
> _type.contents Index
> _type.purpose Number
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save_topol_repres_tiling_faces.size
>
> _definition.id '_topol_repres_tiling_faces.size'
> _name.category_id topol_repres_tiling_faces
> _name.object_id size
> _definition.update 2018-02-13
> _description.text
> ;
> The size of the tile face.
> ;
> _type.contents Count
> _enumeration.range 3:
> _type.purpose Number
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save_topol_repres_tiling_faces.tile_id
>
> _definition.id '_topol_repres_tiling_faces.
> tile_id'
> _name.category_id topol_repres_tiling_faces
> _name.object_id tile_id
> _definition.update 2018-02-13
> _description.text
> ;
> The tile to which this face belongs. It must be one of the values
> provided
> in _topol_repres_tiling_tile.id
> ;
> _type.contents Code
> _name.linked_item_id '_topol_repres_tiling_tile.id'
> _type.purpose Link
> _type.source Related
> _type.container Single
>
> save_
>
>
> save_topol_repres_tiling_tile
>
> _definition.id topol_repres_tiling_tile
> _name.category_id TOPOLOGY
> _name.object_id topol_repres_tiling_tile
> _definition.update 2018-02-13
> _definition.scope Category
> _definition.class Loop
> _description.text
> ;
>
> The TOPOL_REPRES_TILING_TILE category provides information on
> each of the tiles in the tiling. Together with the
> TOPOL_REPRES_TILING_FACES category it tabulates the information
> contained in _topol_repres_tiling.signature. See the
> TOPOL_REPRES_TILING category for further information.
>
> ;
> _category_key.name '_topol_repres_tiling_tile.id'
>
> save_
>
>
> save_topol_repres_tiling_tile.count
>
> _definition.id '_topol_repres_tiling_tile.count'
> _name.category_id topol_repres_tiling_tile
> _name.object_id count
> _definition.update 2018-02-13
> _description.text
> ;
> The number of this kind of tile in the tiling.
> ;
> _type.contents Index
> _type.purpose Number
> _type.source Assigned
> _type.container Single
>
> save_
>
>
> save_topol_repres_tiling_tile.id
>
> _definition.id '_topol_repres_tiling_tile.id'
> _name.category_id topol_repres_tiling_tile
> _name.object_id id
> _definition.update 2018-02-13
> _description.text
> ;
> An arbitrary, unique identifier for this tile type.
> ;
> _type.contents Code
> _type.purpose Key
> _type.source Assigned
> _type.container Single
>
> save_
>
> loop_
> _dictionary_audit.version
> _dictionary_audit.date
> _dictionary_audit.revision
> 0.3 2018-02-23
> ;
> Changed topol_bond to topol_link using node labels instead of atom
> labels.
> Added coordinates, multiplicity and Wyckoff symbol to
> topol_repres_node. Added
> in type and linking information. (J Hester.)
> ;
> 0.4 2018-02-27
> ;
> Added long-form examples provided by V Blatov. Version for review.
> ;
>
>
>
--
T +61 (02) 9717 9907
F +61 (02) 9717 3145
M +61 (04) 0249 4148
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