ptt-a
Ingested production record from rcsr+mofplus. Per-field provenance in field_sources.
Crystallographic description
- Spacegroup
- Cccm (No. 66)
- Cell lengths
- a = 3.4569 Å, b = 10.9558 Å, c = 6.9979 Å
- Cell angles
- α = 90.00°, β = 90.00°, γ = 90.00°
- Atoms in cell
- 64
- Transitivity pqrs
- 4, 10, *, *
- 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 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 2 3 0 0 0 2 4 0 0 0 2 6 0 0 0 3 4 0 0 0 3 7 0 0 0 4 8 0 0 0 5 7 1 0 0 5 9 0 0 0 6 10 0 0 0 6 11 0 0 0 7 12 0 0 0 8 13 0 0 0 8 14 0 0 0 9 12 1 0 0 9 15 0 0 0 10 16 0 0 0 10 17 0 0 0 11 17 0 0 0 11 18 0 0 0 12 19 0 0 0 13 20 0 0 0 13 21 0 0 0 14 21 0 0 0 14 22 0 0 0 15 18 0 1 0 15 19 0 0 0 15 20 -1 1 0 16 22 0 0 1 16 23 0 0 0 16 24 0 0 0 17 25 0 0 0 18 19 0 -1 0 18 20 -1 0 0 19 20 -1 1 0 21 26 0 0 0 22 23 0 0 -1 22 24 0 0 -1 23 24 0 0 0 23 27 0 0 0 24 28 0 0 0 25 26 -1 0 1 25 29 0 0 0 25 30 0 0 0 26 29 1 0 -1 26 30 1 0 -1 27 28 1 0 0 27 31 0 0 0 28 32 0 0 0 29 30 0 0 0 29 31 0 -1 0 30 32 0 -1 0 31 32 1 0 0 - Checksum
- c3951564e30a502327bdbe2ade505e8e (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.
Corroborated: 64 of 64 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.
Site symmetry. 64 of 64 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 Cccm, 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 | 4 | 1 | 3.3.3.8.9.9 | 4 5 9 15 26 35 49 76 86 106 |
| 1 | 4 | 1 | 3.3.3.8.9.9 | 4 5 9 15 26 35 49 76 86 106 |
| 2 | 4 | 1 | 3.3.3.8.9.9 | 4 5 9 15 26 35 49 76 86 106 |
| 3 | 4 | 1 | 3.3.3.8.9.9 | 4 5 9 15 26 35 49 76 86 106 |
| 4 | 4 | 1 | 3.3.3.8.9.9 | 4 5 9 15 26 35 49 76 86 106 |
| 5 | 4 | 1 | 3.3.3.8.9.9 | 4 5 9 15 26 35 49 76 86 106 |
| 6 | 4 | 1 | 3.3.3.8.9.9 | 4 5 9 15 26 35 49 76 86 106 |
| 7 | 4 | 1 | 3.3.3.8.9.9 | 4 5 9 15 26 35 49 76 86 106 |
| 8 | 4 | 1 | 3.3.3.8.9.9 | 4 5 9 15 26 35 49 76 86 106 |
| 9 | 4 | 1 | 3.3.3.8.9.9 | 4 5 9 15 26 35 49 76 86 106 |
| 10 | 4 | 1 | 3.3.3.8.9.9 | 4 5 9 15 26 35 49 76 86 106 |
| 11 | 4 | 1 | 3.3.3.8.9.9 | 4 5 9 15 26 35 49 76 86 106 |
| 12 | 4 | 1 | 3.3.3.8.9.9 | 4 5 9 15 26 35 49 76 86 106 |
| 13 | 4 | 1 | 3.3.3.8.9.9 | 4 5 9 15 26 35 49 76 86 106 |
| 14 | 4 | 1 | 3.3.3.8.9.9 | 4 5 9 15 26 35 49 76 86 106 |
| 15 | 4 | 1 | 3.3.3.8.9.9 | 4 5 9 15 26 35 49 76 86 106 |
| 16 | 4 | 1 | 3.3.3.12.12.13(2) | 4 5 9 16 26 36 51 73 84 109 |
| 17 | 4 | 1 | 3.3.3.12.12.13(2) | 4 5 9 16 26 36 51 73 84 109 |
| 18 | 4 | 1 | 3.3.3.12.12.13(2) | 4 5 9 16 26 36 51 73 84 109 |
| 19 | 4 | 1 | 3.3.3.12.12.13(2) | 4 5 9 16 26 36 51 73 84 109 |
| 20 | 4 | 1 | 3.3.3.12.12.13(2) | 4 5 9 16 26 36 51 73 84 109 |
| 21 | 4 | 1 | 3.3.3.12.12.13(2) | 4 5 9 16 26 36 51 73 84 109 |
| 22 | 4 | 1 | 3.3.3.12.12.13(2) | 4 5 9 16 26 36 51 73 84 109 |
| 23 | 4 | 1 | 3.3.3.12.12.13(2) | 4 5 9 16 26 36 51 73 84 109 |
| 24 | 4 | 1 | 3.3.3.12.12.13(2) | 4 5 9 16 26 36 51 73 84 109 |
| 25 | 4 | 1 | 3.3.3.12.12.13(2) | 4 5 9 16 26 36 51 73 84 109 |
| 26 | 4 | 1 | 3.3.3.12.12.13(2) | 4 5 9 16 26 36 51 73 84 109 |
| 27 | 4 | 1 | 3.3.3.12.12.13(2) | 4 5 9 16 26 36 51 73 84 109 |
| 28 | 4 | 1 | 3.3.3.12.12.13(2) | 4 5 9 16 26 36 51 73 84 109 |
| 29 | 4 | 1 | 3.3.3.12.12.13(2) | 4 5 9 16 26 36 51 73 84 109 |
| 30 | 4 | 1 | 3.3.3.12.12.13(2) | 4 5 9 16 26 36 51 73 84 109 |
| 31 | 4 | 1 | 3.3.3.12.12.13(2) | 4 5 9 16 26 36 51 73 84 109 |
| 32 | 3 | 1 | 4.8.10 | 3 6 10 14 20 35 57 74 86 105 |
| 33 | 3 | 1 | 4.8.10 | 3 6 10 14 20 35 57 74 86 105 |
| 34 | 3 | 1 | 4.8.10 | 3 6 10 14 20 35 57 74 86 105 |
| 35 | 3 | 1 | 4.8.10 | 3 6 10 14 20 35 57 74 86 105 |
| 36 | 3 | 1 | 4.8.10 | 3 6 10 14 20 35 57 74 86 105 |
| 37 | 3 | 1 | 4.8.10 | 3 6 10 14 20 35 57 74 86 105 |
| 38 | 3 | 1 | 4.8.10 | 3 6 10 14 20 35 57 74 86 105 |
| 39 | 3 | 1 | 4.8.10 | 3 6 10 14 20 35 57 74 86 105 |
| 40 | 3 | 1 | 4.8.10 | 3 6 10 14 20 35 57 74 86 105 |
| 41 | 3 | 1 | 4.8.10 | 3 6 10 14 20 35 57 74 86 105 |
| 42 | 3 | 1 | 4.8.10 | 3 6 10 14 20 35 57 74 86 105 |
| 43 | 3 | 1 | 4.8.10 | 3 6 10 14 20 35 57 74 86 105 |
| 44 | 3 | 1 | 4.8.10 | 3 6 10 14 20 35 57 74 86 105 |
| 45 | 3 | 1 | 4.8.10 | 3 6 10 14 20 35 57 74 86 105 |
| 46 | 3 | 1 | 4.8.10 | 3 6 10 14 20 35 57 74 86 105 |
| 47 | 3 | 1 | 4.8.10 | 3 6 10 14 20 35 57 74 86 105 |
| 48 | 3 | 1 | 4.12(2).14(2) | 3 6 10 15 24 39 56 72 87 109 |
| 49 | 3 | 1 | 4.12(2).14(2) | 3 6 10 15 24 39 56 72 87 109 |
| 50 | 3 | 1 | 4.12(2).14(2) | 3 6 10 15 24 39 56 72 87 109 |
| 51 | 3 | 1 | 4.12(2).14(2) | 3 6 10 15 24 39 56 72 87 109 |
| 52 | 3 | 1 | 4.12(2).14(2) | 3 6 10 15 24 39 56 72 87 109 |
| 53 | 3 | 1 | 4.12(2).14(2) | 3 6 10 15 24 39 56 72 87 109 |
| 54 | 3 | 1 | 4.12(2).14(2) | 3 6 10 15 24 39 56 72 87 109 |
| 55 | 3 | 1 | 4.12(2).14(2) | 3 6 10 15 24 39 56 72 87 109 |
| 56 | 3 | 1 | 4.12(2).14(2) | 3 6 10 15 24 39 56 72 87 109 |
| 57 | 3 | 1 | 4.12(2).14(2) | 3 6 10 15 24 39 56 72 87 109 |
| 58 | 3 | 1 | 4.12(2).14(2) | 3 6 10 15 24 39 56 72 87 109 |
| 59 | 3 | 1 | 4.12(2).14(2) | 3 6 10 15 24 39 56 72 87 109 |
| 60 | 3 | 1 | 4.12(2).14(2) | 3 6 10 15 24 39 56 72 87 109 |
| 61 | 3 | 1 | 4.12(2).14(2) | 3 6 10 15 24 39 56 72 87 109 |
| 62 | 3 | 1 | 4.12(2).14(2) | 3 6 10 15 24 39 56 72 87 109 |
| 63 | 3 | 1 | 4.12(2).14(2) | 3 6 10 15 24 39 56 72 87 109 |
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)
- Cccm (No. 66)
- Transitivity p, q (mofplus-deposit)
- 4, 10 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)
- 8
- Repeat-unit factor (mofplus-deposit)
- 2
- RCSR identification (mofplus-deposit)
- ptt-a
- Computed Systre key (mofplus-deposit)
3 1 2 0 0 0 1 3 0 0 0 1 4 0 0 0 1 5 0 0 0 2 3 0 0 0 2 4 0 0 0 2 6 0 0 0 3 4 0 0 0 3 7 0 0 0 4 8 0 0 0 5 7 1 0 0 5 9 0 0 0 6 10 0 0 0 6 11 0 0 0 7 12 0 0 0 8 13 0 0 0 8 14 0 0 0 9 12 1 0 0 9 15 0 0 0 10 16 0 0 0 10 17 0 0 0 11 17 0 0 0 11 18 0 0 0 12 19 0 0 0 13 20 0 0 0 13 21 0 0 0 14 21 0 0 0 14 22 0 0 0 15 18 0 1 0 15 19 0 0 0 15 20 -1 1 0 16 22 0 0 1 16 23 0 0 0 16 24 0 0 0 17 25 0 0 0 18 19 0 -1 0 18 20 -1 0 0 19 20 -1 1 0 21 26 0 0 0 22 23 0 0 -1 22 24 0 0 -1 23 24 0 0 0 23 27 0 0 0 24 28 0 0 0 25 26 -1 0 1 25 29 0 0 0 25 30 0 0 0 26 29 1 0 -1 26 30 1 0 -1 27 28 1 0 0 27 31 0 0 0 28 32 0 0 0 29 30 0 0 0 29 31 0 -1 0 30 32 0 -1 0 31 32 1 0 0- Key against the archive (mofplus-deposit)
- the same key, character for character
- TD10 as Systre prints it (mofplus-deposit)
- 415
- 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)
- 414.75
- Genus (mofplus-deposit)
- 25
- 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)
- 414.75
- Genus (rcsr-archive-key)
- 25
- 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)
- (4.8.10)(4.12.14)(3^3.8.9^2)(3^3.12^2.13)
- Longest ring searched (mofplus-deposit)
- 40
- 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, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15 | 3.3.3.8.9.9 | 3.3.3.8.12.16(3) | 3^3.8.9^2 | 4 5 9 15 26 35 49 76 86 106 |
| 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 | 3.3.3.12.12.13(2) | 3.3.3.12.12.16(3) | 3^3.12^2.13 | 4 5 9 16 26 36 51 73 84 109 |
| 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 | 4.8.10 | 4.8.12 | 4.8.10 | 3 6 10 14 20 35 57 74 86 105 |
| 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 | 4.12(2).14(2) | 4.12(2).16(7) | 4.12.14 | 3 6 10 15 24 39 56 72 87 109 |
Rings — the RCSR archive key, the canonical key the archive states
- Net point symbol (rcsr-archive-key)
- (4.8.10)(4.12.14)(3^3.8.9^2)(3^3.12^2.13)
- Longest ring searched (rcsr-archive-key)
- 40
- Computed by (rings, rcsr-archive-key)
- mofpp.rings 2 — ok
| Vertices | Cycle symbol (MOF+ convention) | RCSR ring symbol | Point symbol | Coordination sequence |
|---|---|---|---|---|
| 0, 2, 14, 18, 22, 23, 28, 29 | 3.3.3.8.9.9 | 3.3.3.8.12.16(3) | 3^3.8.9^2 | 4 5 9 15 26 35 49 76 86 106 |
| 1, 3, 15, 17, 19, 21, 24, 25 | 3.3.3.12.12.13(2) | 3.3.3.12.12.16(3) | 3^3.12^2.13 | 4 5 9 16 26 36 51 73 84 109 |
| 4, 6, 8, 11, 26, 27, 30, 31 | 4.8.10 | 4.8.12 | 4.8.10 | 3 6 10 14 20 35 57 74 86 105 |
| 5, 7, 9, 10, 12, 13, 16, 20 | 4.12(2).14(2) | 4.12(2).16(7) | 4.12.14 | 3 6 10 15 24 39 56 72 87 109 |
Cross-checks
- Name against the computed key
- corroborated-by-systre-key
- Stored symbols against the computed ones
- corroborated: 64 of 64 vertex rows agree with mofpp.rings v2 (mofplus-deposit).
- Stored sequences against the computed ones
- corroborated: 64 of 64 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
Provenance
- Source
- rcsr+mofplus — reconciled from both, field by field
- Identifier at the source
- ptt-a
- 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
- 1595 (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
- 1979 The order the ingest processed this net in, simplest first. A different number from the RCSR index above, meaning a different thing.