{"name":"nbo-g","uri":"https://mofpp.ramabile.casa/net/nbo-g","type":"net","published":true,"provenance":{"source":"mofplus","source_id":"nbo-g","retrieved":"2026-09-09T00:13:17.887323","licence_source":"MOF++ project decision, CONTEXT §6 (Licensing): MOF+ is this group's own service, so nets retrieved from it are the project's own data to license, and the project licenses its data CC BY 4.0. No third-party grant is claimed.","source_citation":null,"field_sources":{"catenated":"computed:mofpp.periodicity-v1 (mofplus-deposit)","cella":"mofplus","cellalpha":"mofplus","cellb":"mofplus","cellbeta":"mofplus","cellc":"mofplus","cellgamma":"mofplus","cs":"mofplus","edges":"mofplus","natoms":"mofplus","source_id":"mofplus","vertices":"mofplus","vs":"mofplus","vs_corroboration":"corroborated: 48 of 48 vertex rows agree with mofpp.rings v2 (mofplus-deposit).","licence":"mofpp-project-decision (CONTEXT §6)","topofile":"mofplus","retrieved_utc":"2026-09-09T00:13:17.887323+00:00","name_match":"single-source","cs_corroboration":"checked: one walk over the net's own periodic topology per vertex class, matched against the sequences the source supplied (0 class(es) disagreed). The coordination sequences are the source's own, byte for byte. Only the question of which vertex class each one describes was settled here, by walking the periodic net from one atom of each class (services.topology.coordination_sequence) and matching that walk against the sequences the source supplied. No sequence was computed into the record, extended, repaired, or replaced by a walked one; a supplied sequence that matches no class is withheld, not corrected.","catenated_name_heuristic":"No; agrees with the computed value","cs_row_check":"corroborated: 48 of 48 vertex rows agree with mofpp.invariants v2 (mofplus-deposit), compared on the stored length."}},"ordering":{"rcsr_index":null,"rcsr_index_provenance":null,"rcsr_index_absence":"outside-archive","rcsr_index_note":"No RCSR index: the name nbo-g is not one of the 2930 symbols in the RCSR Systre archive of 2019-06-01, so this net has no position in that ordering and is listed after every net that does.","complexity_rank":1887,"complexity_basis":{"level":3,"level_name":"cell_contents","fields":{"natoms":48,"edge_count":120},"tie_break":{"symbol":"nbo-g"},"key":[3,48,120,"nbo-g"],"unkeyed":false}},"spacegroup":null,"spacegroup_number":null,"plane_group":null,"plane_group_number":null,"transitivity":{"p":null,"q":null,"r":null,"s":null},"cell":[4.2432,4.2432,4.2432,90.0,90.0,90.0],"natoms":48,"catenated":false,"catenated_note":"No, computed from the graph of the net itself rather than read off its name: mofpp.periodicity v1 finds a single copy, so it is not interpenetrated on the MOF+ deposit, the graph of the uploaded topology file. Interpenetration is counted here as the number of separate copies of the net that share one repeat unit, so this is a measurement of the topology and not a marker in a string.","licence":"CC-BY-4.0","coordination_sequences":{"state":"corroborated","note":"The mapping of coordination sequences onto vertex classes that the source supplied was checked against a walk over the periodic topology of the net itself, one walk per vertex class, and agreed. The sequences are the values the source supplied; the walk settled nothing but which class each one describes.","provenance":"mofplus","corroboration":"checked: one walk over the net's own periodic topology per vertex class, matched against the sequences the source supplied (0 class(es) disagreed). The coordination sequences are the source's own, byte for byte. Only the question of which vertex class each one describes was settled here, by walking the periodic net from one atom of each class (services.topology.coordination_sequence) and matching that walk against the sequences the source supplied. No sequence was computed into the record, extended, repaired, or replaced by a walked one; a supplied sequence that matches no class is withheld, not corrected.","topology_mismatch":null,"class_mapping":null,"unresolved":null,"vertex_symbols":{"state":"corroborated","note":"The symbols below are the values the source supplied, and they have been checked: the same symbol was recomputed from the graph of the net itself and agrees with every stored string that could be compared. How many rows that was, and which were left out because they are not symbols, is served under computed_check.","superseded":null,"superseded_rows":{},"superseded_decision":null,"corroboration":"Corroborated: 48 of 48 stored symbols were recomputed from the topology of the net itself and agree, entry for entry. A vertex symbol of this collection names the shortest cycle at each angle of a vertex, and mofpp.rings v2 (mofplus-deposit) walks those cycles on the deposit graph. The strings shown are still the values the source supplied; what was checked is that they are the values this net has.","computed_check":{"state":"corroborated","decided":false,"agree":48,"disagree":0,"compared":48,"excluded":0,"disagreements":[],"note":"Corroborated: 48 of 48 stored symbols were recomputed from the topology of the net itself and agree, entry for entry. A vertex symbol of this collection names the shortest cycle at each angle of a vertex, and mofpp.rings v2 (mofplus-deposit) walks those cycles on the deposit graph. The strings shown are still the values the source supplied; what was checked is that they are the values this net has.","tool":"mofpp.rings v2 (mofplus-deposit)","analysed":true},"provenance":"mofplus","stored":48,"shape_checked":48,"truncated":[],"placeholder":[],"incomplete":[],"flagged":{},"absence_reason":"not recorded: no vertex symbol is stored for this vertex."},"site_symmetry":{"recorded":0,"vertices":48,"provenance":null,"note":null,"absence":"Not recorded. A vertex's site symmetry is its Wyckoff position in the net's maximum-symmetry embedding, and it is computed here from the net's own graph rather than read from any source — neither source states one. It is blank on this record because that computation could not be made for it, not because the vertices have no site: the commonest reasons are a 2-periodic net (whose symmetry is a plane group, and the Wyckoff tables used are the 230 space groups), a graph that resolved into more than one connected net or into an interpenetrated array, a net Systre refused or could not finish, and a net whose barycentric placement puts distinct vertices on one point. The run report names which."}},"vertex_symbols":{"state":"corroborated","note":"The symbols below are the values the source supplied, and they have been checked: the same symbol was recomputed from the graph of the net itself and agrees with every stored string that could be compared. How many rows that was, and which were left out because they are not symbols, is served under computed_check.","superseded":null,"superseded_rows":{},"superseded_decision":null,"corroboration":"Corroborated: 48 of 48 stored symbols were recomputed from the topology of the net itself and agree, entry for entry. A vertex symbol of this collection names the shortest cycle at each angle of a vertex, and mofpp.rings v2 (mofplus-deposit) walks those cycles on the deposit graph. The strings shown are still the values the source supplied; what was checked is that they are the values this net has.","computed_check":{"state":"corroborated","decided":false,"agree":48,"disagree":0,"compared":48,"excluded":0,"disagreements":[],"note":"Corroborated: 48 of 48 stored symbols were recomputed from the topology of the net itself and agree, entry for entry. A vertex symbol of this collection names the shortest cycle at each angle of a vertex, and mofpp.rings v2 (mofplus-deposit) walks those cycles on the deposit graph. The strings shown are still the values the source supplied; what was checked is that they are the values this net has.","tool":"mofpp.rings v2 (mofplus-deposit)","analysed":true},"provenance":"mofplus","stored":48,"shape_checked":48,"truncated":[],"placeholder":[],"incomplete":[],"flagged":{},"absence_reason":"not recorded: no vertex symbol is stored for this vertex."},"systre":{"key":null,"checksum":null,"provenance":null,"checksum_provenance":null,"absence":"outside-archive","note":"No Systre key: the name nbo-g is not one of the 2930 symbols in the RCSR Systre archive of 2019-06-01, and the MOF+ service supplies no canonical key at all, so neither source we read states one for this net. None is computed here either, and not for want of trying: Systre 19.6.0 was run on the MOF+ deposit, the graph of the uploaded topology file, where the run refused (Systre ERROR (STRUCTURE): Structure has collisions between next-nearest neighbors. Systre does not currently support such structures.. (last status: Computing barycentric placement...)). Each run is recorded under topology.symmetry with its status and its reason: a refusal and a time limit are answers about the run, not a finding that this net has no canonical form.","computed_absence":{"reason":"not-ok","runs":[{"basis":"mofplus-deposit","status":"refused","reason":"Systre ERROR (STRUCTURE): Structure has collisions between next-nearest neighbors. Systre does not currently support such structures.. (last status: Computing barycentric placement...)","tool_version":"19.6.0 sha256:0d272e98a1a21669bc67a809b95c014ba2a2fb39a6fd2147039201216ab0d48d options:--systreKey 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here from the quotient graph of the net itself, not transcribed from either source: periodicity, symmetry, invariants and rings, on the MOF+ deposit, the graph of the uploaded topology file, by mofpp.invariants 2, mofpp.periodicity 1, mofpp.rings 2 and systre 19.6.0 sha256:0d272e98a1a21669bc67a809b95c014ba2a2fb39a6fd2147039201216ab0d48d options:--systreKey wrapper:2. Each basis is analysed on its own and the results are never merged, because a MOF+ deposit and an RCSR archive key are two different graphs that usually describe the same net and sometimes do not. The transitivity r and s are computed by nothing in this project: they count the faces and the tiles of a natural tiling, and none is derived here. That is a measured limit rather than a job not yet done. The Gavrog library this project runs Systre from was tried on 2026-09-12: for a 3-periodic net it has no route from a net to a tiling at all, and for a 2-periodic net it has one that works, whose result is a plane tiling with faces and no tiles and so a transitivity triple rather than an r and an s. This block therefore states p and q and leaves r and s unknown rather than filling them. Every entry carries the tool, its version and input_checksum, the checksum of the graph that was actually analysed, so that a result computed from the graph this record holds now can be told from one computed before it changed. Nothing here rebuilds a graph to check that, so no entry below is claimed to be current.","periodicity":{"mofplus-deposit":{"basis":"mofplus-deposit","basis_note":"the MOF+ deposit, the graph of the uploaded topology file","status":"ok","reason":null,"tool":"mofpp.periodicity","tool_version":"1","input_checksum":"sha256:bf598554c0bab56fb0259e08d82cb8be40b988a5bd87bcfb0f8dde39b44f014f","seconds":0.0004880180349573493,"computed":"2026-09-11T17:15:03.147449","dimension":3,"periodicity":3,"connected":true,"interpenetration":1,"catenated":false,"undetermined_reason":null,"component_count":1}},"symmetry":{"mofplus-deposit":{"basis":"mofplus-deposit","basis_note":"the MOF+ deposit, the graph of the uploaded topology file","status":"refused","reason":"Systre ERROR (STRUCTURE): Structure has collisions between next-nearest neighbors. Systre does not currently support such structures.. (last status: Computing barycentric placement...)","tool":"systre","tool_version":"19.6.0 sha256:0d272e98a1a21669bc67a809b95c014ba2a2fb39a6fd2147039201216ab0d48d options:--systreKey wrapper:2","input_checksum":"sha256:bf598554c0bab56fb0259e08d82cb8be40b988a5bd87bcfb0f8dde39b44f014f","seconds":0.125,"computed":"2026-09-11T23:31:57.981409","connected":null,"component_count":null,"describes_one_net":null,"scope":"Systre did not finish this graph (refused), so it states nothing about this net. The reason is beside this; nothing is inferred from the absence, and in particular a net Systre refused or ran out of time on is not a net without a space group.","dimension":null,"multiplicity":null,"point_group_order":null,"node_kinds":null,"edge_kinds":null,"repeat_unit_factor":null,"repeat_unit_accurate":null,"space_group":null,"space_group_setting":null,"space_group_number":null,"plane_group_number":null,"td10":null,"degrees_of_freedom":null,"rcsr_identification":null,"systre_key":null,"warnings":[],"key_matches_archive":null,"key_matches_archive_reason":"No Systre key was computed on this basis, so there is nothing to compare with the archive text. This is not a disagreement.","components":null}},"invariants":{"mofplus-deposit":{"basis":"mofplus-deposit","basis_note":"the MOF+ deposit, the graph of the uploaded topology file","status":"ok","reason":null,"tool":"mofpp.invariants","tool_version":"2","input_checksum":"sha256:bf598554c0bab56fb0259e08d82cb8be40b988a5bd87bcfb0f8dde39b44f014f","seconds":0.14798136905301362,"computed":"2026-09-11T17:15:03.148733","shells":10,"td10":644.0,"td10_reason":null,"genus":null,"genus_reason":"the minimal repeat unit is not known: genus needs how many minimal repeat units the given one holds (1 for a Systre key, Systre's factor for a deposit)","repeat_unit_factor":null,"repeat_unit_factor_source":"the stored Systre run on the deposit ended refused"}},"rings":{"mofplus-deposit":{"basis":"mofplus-deposit","basis_note":"the MOF+ deposit, the graph of the uploaded topology file","status":"ok","reason":null,"tool":"mofpp.rings","tool_version":"2","input_checksum":"sha256:bf598554c0bab56fb0259e08d82cb8be40b988a5bd87bcfb0f8dde39b44f014f","seconds":0.12733869103249162,"computed":"2026-09-11T23:10:17.382711","max_ring":40,"net_point_symbol":"(3^3.4^3.5^4)","net_point_symbol_reason":null,"classes":[{"vertices":[0,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47],"cycle_symbol":"3.3.3.4.4.4.5.5.5.5","vertex_symbol":"3.3.3.4.4.4.12(32).12(32).12(32).12(32)","point_symbol":"3^3.4^3.5^4","coordination_sequence":[5,11,17,26,42,60,78,106,136,162],"capped":false,"reason":null}],"capped":false}},"checks":{"name_match":"single-source","name_match_reason":null,"vs_corroboration":"corroborated: 48 of 48 vertex rows agree with mofpp.rings v2 (mofplus-deposit).","vs_corroboration_superseded":null,"vs_topology_mismatch":null,"cs_row_check":"corroborated: 48 of 48 vertex rows agree with mofpp.invariants v2 (mofplus-deposit), compared on the stored length.","catenated_name_heuristic":"No; agrees with the computed value","spacegroup_handedness":null,"rcsr_identification":null,"conflicts":{}}},"curation":[],"citation":{"text":"MOF++ contributors (2026). nbo-g [net]. MOF++ dataset release unreleased. Record: https://mofpp.ramabile.casa/net/nbo-g","record_uri":"https://mofpp.ramabile.casa/net/nbo-g","dataset_doi":null,"dataset_version":"unreleased","licence":{"id":"CC-BY-4.0","name":"Creative Commons Attribution 4.0 International","url":"https://creativecommons.org/licenses/by/4.0/","short":"CC BY 4.0","open":true}},"relations":{"derived_from":[],"derives":[]}}