dum
Ingested production record from rcsr+mofplus. Per-field provenance in field_sources.
Crystallographic description
- Spacegroup
- P6/mmm (No. 191)
- Cell lengths
- a = 7.1961 Å, b = 7.1961 Å, c = 1.0000 Å
- Cell angles
- α = 90.00°, β = 90.00°, γ = 120.00°
- Atoms in cell
- 12
- Transitivity pqrs
- 2, 4, *, *
- Catenated
- no
- 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.
Canonical key
- Systre key
- (rcsr)The canonical Systre key, copied verbatim from the local RCSR Systre archive of 2019-06-01 — and corroborated here rather than carried on the word of the archive alone. Systre 19.6.0 was run on the MOF+ deposit, the graph of the uploaded topology file and computed the same key, character for character, so two independent statements of the canonical form of this net agree. The computed key is served under topology.symmetry with the graph it was computed from and the version that computed it. The checksum beside this key is still the one the archive carries, copied from the same block and neither computed nor verified here.
3 1 1 -1 0 0 1 2 0 0 0 1 3 0 0 0 2 2 -1 0 0 2 4 0 0 0 3 5 0 0 0 3 6 0 0 0 4 7 0 0 0 4 8 0 0 0 5 6 0 0 0 5 9 0 0 0 6 10 0 0 0 7 8 0 0 0 7 11 0 0 0 8 12 0 0 0 9 9 -1 0 0 9 12 0 1 0 10 10 -1 0 0 10 11 0 0 1 11 11 -1 0 0 12 12 -1 0 0 - Checksum
- cbee25681c8b0977450cbb4dd066fdbc (rcsr)
Vertices
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.
Contradicted, and decided: 6 of 12 stored symbols disagree with the symbol recomputed from the topology of the net itself by mofpp.rings v2 (mofplus-deposit), and 6 agree. The disagreement was ruled on rather than left open: the rows in dispute present the computed symbol, and the string the source stores is served beside each of them as vertex_symbol_as_stored, verbatim. The decision, the role that took it, the date and the evidence are served under curation. Disagreeing vertex idx: 0, 1, 2, 3, 4, 5.
6 of the vertex symbols below are not the strings the source stores. On 2026-09-12 the repository owner ruled that the stored symbol 3.8(4).8(4) is wrong for these rows and that the symbol mofpp.rings v2 computes from the graph of the net itself, 3.8(2).8(2), stands. Those rows therefore present the computed symbol, and the string the source stores is served beside it under vertex_symbol_as_stored, unedited. Nothing in the database was changed: this is a decision about what is presented, not about what is stored, and the record of it is under curation.
Site symmetry. 12 of 12 vertex rows carry one, attributed to computed:mofpp.site_symmetry-v1 (spglib-2.7.0, mofplus-deposit). The site symmetry on each vertex row is the point group of the operations of the net's ideal space group that leave that vertex where it is — its Wyckoff position in the net's maximum-symmetry embedding. It is a property of the net, not of any material built on it, and it is what says whether a four-coordinated vertex is tetrahedral (-43m) or square-planar (4/mmm) — a distinction the coordination number cannot make. Computed in P6/mmm, setting the conventional one, by mofpp.site_symmetry v1 with spglib 2.7.0, from the embedding Systre 19.6.0 computed on the mofplus-deposit. spglib determined the same space group from those coordinates independently, which is a check of two different computations against each other rather than a restatement.
| # | Coordination | Site symmetry | Vertex symbol | Coordination sequence |
|---|---|---|---|---|
| 0 | 3 | mm2 | 3.8(2).8(2) | 3 5 13 24 34 46 58 72 92 116 |
| 1 | 3 | mm2 | 3.8(2).8(2) | 3 5 13 24 34 46 58 72 92 116 |
| 2 | 3 | mm2 | 3.8(2).8(2) | 3 5 13 24 34 46 58 72 92 116 |
| 3 | 3 | mm2 | 3.8(2).8(2) | 3 5 13 24 34 46 58 72 92 116 |
| 4 | 3 | mm2 | 3.8(2).8(2) | 3 5 13 24 34 46 58 72 92 116 |
| 5 | 3 | mm2 | 3.8(2).8(2) | 3 5 13 24 34 46 58 72 92 116 |
| 6 | 4 | mm2 | 4.4.6.8(2).8(2).10(4) | 4 9 16 24 32 42 56 72 88 108 |
| 7 | 4 | mm2 | 4.4.6.8(2).8(2).10(4) | 4 9 16 24 32 42 56 72 88 108 |
| 8 | 4 | mm2 | 4.4.6.8(2).8(2).10(4) | 4 9 16 24 32 42 56 72 88 108 |
| 9 | 4 | mm2 | 4.4.6.8(2).8(2).10(4) | 4 9 16 24 32 42 56 72 88 108 |
| 10 | 4 | mm2 | 4.4.6.8(2).8(2).10(4) | 4 9 16 24 32 42 56 72 88 108 |
| 11 | 4 | mm2 | 4.4.6.8(2).8(2).10(4) | 4 9 16 24 32 42 56 72 88 108 |
Computed topology
Computed 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 and the RCSR archive key, the canonical key the archive states, by mofpp.invariants 2, mofpp.periodicity 1, mofpp.rings 2, mofpp.site_symmetry spglib-2.7.0 systre-19.6.0 v1 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 — the MOF+ deposit, the graph of the uploaded topology file
- Periodicity (mofplus-deposit)
- 3-periodic
- One connected net (mofplus-deposit)
- yes
- Interpenetration (mofplus-deposit)
- 1 copy
- Computed by (mofplus-deposit)
- mofpp.periodicity 1 — ok
Periodicity — the RCSR archive key, the canonical key the archive states
- Periodicity (rcsr-archive-key)
- 3-periodic
- One connected net (rcsr-archive-key)
- yes
- Interpenetration (rcsr-archive-key)
- 1 copy
- Computed by (rcsr-archive-key)
- mofpp.periodicity 1 — ok
Symmetry — the MOF+ deposit, the graph of the uploaded topology file
Systre found one connected net in the repeat unit, so the group, the kinds of node and edge, and the key below describe that net.
- Ideal space group (mofplus-deposit)
- P6/mmm (No. 191)
- Transitivity p, q (mofplus-deposit)
- 2, 4 Kinds of node and of edge. r and s count the faces and tiles of a natural tiling, and none is derived here: the library this site runs Systre from cannot produce one for a 3-periodic net at all, and a 2-periodic net tiles the plane, which has faces and no tiles. They stay unknown rather than being filled.
- Point-group order (mofplus-deposit)
- 24
- Repeat-unit factor (mofplus-deposit)
- 1
- RCSR identification (mofplus-deposit)
- dum
- Computed Systre key (mofplus-deposit)
3 1 1 -1 0 0 1 2 0 0 0 1 3 0 0 0 2 2 -1 0 0 2 4 0 0 0 3 5 0 0 0 3 6 0 0 0 4 7 0 0 0 4 8 0 0 0 5 6 0 0 0 5 9 0 0 0 6 10 0 0 0 7 8 0 0 0 7 11 0 0 0 8 12 0 0 0 9 9 -1 0 0 9 12 0 1 0 10 10 -1 0 0 10 11 0 0 1 11 11 -1 0 0 12 12 -1 0 0- Key against the archive (mofplus-deposit)
- the same key, character for character
- TD10 as Systre prints it (mofplus-deposit)
- 458
- Computed by (symmetry, mofplus-deposit)
- systre 19.6.0 sha256:0d272e98a1a21669bc67a809b95c014ba2a2fb39a6fd2147039201216ab0d48d options:--systreKey wrapper:2 — ok
Invariants — the MOF+ deposit, the graph of the uploaded topology file
- TD10, exact (mofplus-deposit)
- 458.0
- Genus (mofplus-deposit)
- 10
- Shells walked (mofplus-deposit)
- 10
- Computed by (invariants, mofplus-deposit)
- mofpp.invariants 2 — ok
Invariants — the RCSR archive key, the canonical key the archive states
- TD10, exact (rcsr-archive-key)
- 458.0
- Genus (rcsr-archive-key)
- 10
- Shells walked (rcsr-archive-key)
- 10
- Computed by (invariants, rcsr-archive-key)
- mofpp.invariants 2 — ok
Rings — the MOF+ deposit, the graph of the uploaded topology file
- Net point symbol (mofplus-deposit)
- (3.8^2)(4^2.6.8^2.10)
- Longest ring searched (mofplus-deposit)
- 40 Some angle of this net has no ring within that bound. Those angles are written * rather than given a ring that was never found.
- Computed by (rings, mofplus-deposit)
- mofpp.rings 2 — ok
| Vertices | Cycle symbol (MOF+ convention) | RCSR ring symbol | Point symbol | Coordination sequence |
|---|---|---|---|---|
| 0, 1, 2, 3, 4, 5 | 3.8(2).8(2) | 3.8(2).8(2) | 3.8^2 | 3 5 13 24 34 46 58 72 92 116 |
| 6, 7, 8, 9, 10, 11 | 4.4.6.8(2).8(2).10(4) 1 angle has no ring of at most 40 edges | 4.4.8(2).8(2).24(2).* | 4^2.6.8^2.10 | 4 9 16 24 32 42 56 72 88 108 |
Rings — the RCSR archive key, the canonical key the archive states
- Net point symbol (rcsr-archive-key)
- (3.8^2)(4^2.6.8^2.10)
- Longest ring searched (rcsr-archive-key)
- 40 Some angle of this net has no ring within that bound. Those angles are written * rather than given a ring that was never found.
- Computed by (rings, rcsr-archive-key)
- mofpp.rings 2 — ok
| Vertices | Cycle symbol (MOF+ convention) | RCSR ring symbol | Point symbol | Coordination sequence |
|---|---|---|---|---|
| 0, 1, 8, 9, 10, 11 | 4.4.6.8(2).8(2).10(4) 1 angle has no ring of at most 40 edges | 4.4.8(2).8(2).24(2).* | 4^2.6.8^2.10 | 4 9 16 24 32 42 56 72 88 108 |
| 2, 3, 4, 5, 6, 7 | 3.8(2).8(2) | 3.8(2).8(2) | 3.8^2 | 3 5 13 24 34 46 58 72 92 116 |
Cross-checks
- Name against the computed key
- corroborated-by-systre-key
- Stored symbols against the computed ones
- 6 of 12 vertex rows disagree with mofpp.rings v2 (mofplus-deposit); 6 agree. vertex idx 0, 1, 2, 3, 4, 5; 6 of 12 rows compared.
- Stored sequences against the computed ones
- corroborated: 12 of 12 vertex rows agree with mofpp.invariants v2 (mofplus-deposit), compared on the stored length.
- Catenation against the name heuristic
- No; agrees with the computed value
Curation calls
The stored vertex symbol disagrees with the symbol recomputed from the net itself, and the stored one was ruled wrong.
A curation call is a disagreement inside this record, derived when the record is served from values the record already carries. This one has been decided: the ruling below, who took it and when it was taken are part of the call, and so is what follows from it for a reader. A decision changes what this site presents and nothing else. Neither source was edited, and nothing was written to this collection.
- What this record claims (stored-vertex-symbol-contradicted-by-the-computed-one)
- 3.8(4).8(4) — The MOF+ vertex symbol, stored one string per vertex row and transcribed into this collection unedited. It names the shortest cycle at each angle of the vertex, in that source convention. On 6 of the vertex rows of this record that string is 3.8(4).8(4), and the source states nothing about how it was obtained. Recorded on this row as vs_topology_mismatch: vertex idx 0, 1, 2, 3, 4, 5; 6 of 12 rows compared.
- What was measured (stored-vertex-symbol-contradicted-by-the-computed-one)
- 3.8(2).8(2) — mofpp.rings v2 walked the shortest cycle at each angle of every vertex of the graph and wrote the symbol in the same convention the source uses, then compared the two row by row. The graph it walked is the MOF+ deposit, the graph of the uploaded topology file. On 6 of the 12 rows it could compare, the symbols differ: the stored 3.8(4).8(4) against the computed 3.8(2).8(2). mofpp.rings 2 (mofplus-deposit)
- Evidence (stored-vertex-symbol-contradicted-by-the-computed-one)
- The comparison itself, row by row: 6 of 12 stored symbols on this record agree with the recomputed symbol and 6 disagree. Rows whose stored string is a fragment or a placeholder are not symbols and were not compared; 0 row(s) were left out on that ground. mofpp.rings 2 (mofplus-deposit) The convention is not the disagreement: on 6 other rows of this same record, computed from the same graph by the same tool in the same convention, the recomputed symbol reproduces the stored string exactly. A convention mismatch would break those rows too. mofpp.rings 2 (mofplus-deposit) The evidence the ruling rests on: the simple paths of the infinite net were listed exhaustively, and there are exactly two 8-cycles through each of the angles in dispute, not four. No reading of the deposit on a larger cell reproduces the stored string without also breaking the 4-coordinated rows of this same record, which the source stores correctly and which the recomputation reproduces exactly. The deposit and the archive key are the same net, and TD10 and the genus agree on both. Only the stored string is wrong.
- What the record holds (stored-vertex-symbol-contradicted-by-the-computed-one)
- The 6 rows ruled on present the computed symbol 3.8(2).8(2) as their vertex symbol. The string the source stores, 3.8(4).8(4), is served on every one of them verbatim as vertex_symbol_as_stored with a sentence naming this decision, and it is quoted in this call. Nothing was written to the database and the value at the source is untouched.
- Decided (stored-vertex-symbol-contradicted-by-the-computed-one)
-
Which string is the vertex symbol of this net: the one the source stores, or the one recomputed from the graph the source deposited?
- The stored symbol is right and the recomputation is wrong, in which case the computed symbol must not be presented as this vertex symbol and the tool has a defect to find.
- The stored symbol is wrong and the computed one stands, in which case the stored string is an upstream error: it stays on the record as what the source holds, and the computed symbol is what this vertex has.
- State (stored-vertex-symbol-contradicted-by-the-computed-one)
- settled — Nothing was written to any record. The decision changes what this site presents and not what either source holds: what the ruling set aside is still stored, still served verbatim under its own name, and still quoted in this call as the evidence for the finding. No column was edited, no row was rewritten, and the values at the sources are untouched. A decision is served here, not applied to the data.
Provenance
- Source
- rcsr+mofplus — reconciled from both, field by field
- Identifier at the source
- dum
- Retrieved
- 2026-09-09
- Licence
- CC BY 4.0 — verified from 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..
- Published
- yes
Position in the collection
- RCSR index
- 545 (derived) Derived by this site, not published by RCSR: the 1-based position of the symbol in the ascending ASCII-lexicographic ordering of the 2930 symbols in the RCSR Systre archive of 2019-06-01. RCSR does not number its nets; this is our ordering of their symbols and nothing more.
- Complexity rank
- 577 The order the ingest processed this net in, simplest first. A different number from the RCSR index above, meaning a different thing.