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F7Mn6O5_38

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaF7Mn6O5
Crystal Systemorthorhombic
Input SG38
Solved SG38
R20.9984
Chi20.0319
Rwp/Wr3.8284
Statusaccepted
Valid Structures10
Candidates16
Total Time15m 34.5s
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Search Details

Phase 1 SGs156
Phase 2 Pairs8
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
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Phase 1 — rank 102/156: spg=16 | Found 36 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 103/156: spg=17 | Found 97 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 104/156: spg=18 | Found 90 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 105/156: spg=19 | Found 29 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 106/156: spg=51 | Found 104 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 107/156: spg=28 | Found 104 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 108/156: spg=26 | Found 81 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 109/156: spg=55 | Found 68 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 110/156: spg=32 | Found 68 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 111/156: spg=59 | Found 139 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 112/156: spg=31 | Found 139 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 113/156: spg=58 | Found 112 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 114/156: spg=34 | Found 112 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 115/156: spg=48 | Found 96 cell(s): vol=287.9–1307.0 Å³
Phase 1 — rank 116/156: spg=53 | Found 78 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 117/156: spg=30 | Found 78 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 118/156: spg=50 | Found 68 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 119/156: spg=62 | Found 70 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 120/156: spg=33 | Found 70 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 121/156: spg=52 | Found 70 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 122/156: spg=38 | Found 52 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 123/156: spg=49 | Found 51 cell(s): vol=287.7–1297.2 Å³
Phase 1 — rank 124/156: spg=27 | Found 26 cell(s): vol=287.7–1297.2 Å³
Phase 1 — rank 125/156: spg=60 | Found 59 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 126/156: spg=57 | Found 49 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 127/156: spg=29 | Found 49 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 128/156: spg=56 | Found 53 cell(s): vol=287.7–1297.2 Å³
Phase 1 — rank 129/156: spg=65 | Found 52 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 130/156: spg=35 | Found 52 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 131/156: spg=21 | Found 22 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 132/156: spg=20 | Found 24 cell(s): vol=144.0–1449.8 Å³
Phase 1 — rank 133/156: spg=40 | Found 30 cell(s): vol=287.9–1449.8 Å³
Phase 1 — rank 134/156: spg=63 | Found 30 cell(s): vol=287.9–1449.8 Å³
Phase 1 — rank 135/156: spg=36 | Found 30 cell(s): vol=287.9–1449.8 Å³
Phase 1 — rank 136/156: spg=66 | Found 20 cell(s): vol=287.9–1297.2 Å³
Phase 1 — rank 137/156: spg=37 | Found 20 cell(s): vol=287.9–1297.2 Å³
Phase 1 — rank 138/156: spg=54 | Found 44 cell(s): vol=287.7–1449.8 Å³
Phase 1 — rank 139/156: spg=39 | Found 22 cell(s): vol=575.3–1449.8 Å³
Phase 1 — rank 140/156: spg=67 | Found 22 cell(s): vol=575.3–1449.8 Å³
Phase 1 — rank 141/156: spg=61 | Found 45 cell(s): vol=287.7–1297.2 Å³
Phase 1 — rank 142/156: spg=41 | Found 15 cell(s): vol=575.3–1449.8 Å³
Phase 1 — rank 143/156: spg=64 | Found 15 cell(s): vol=575.3–1449.8 Å³
Phase 1 — rank 144/156: spg=68 | Found 10 cell(s): vol=840.4–1297.2 Å³
Phase 1 — rank 145/156: spg=69 | Found 6 cell(s): vol=1297.2–1297.2 Å³
Phase 1 — rank 146/156: spg=42 | Found 6 cell(s): vol=1297.2–1297.2 Å³
Phase 1 — rank 147/156: spg=22 | Found 1 cell(s): vol=1297.2 Å³
Phase 1 — rank 148/156: spg=71 | Found 78 cell(s): vol=287.9–1307.0 Å³
Phase 1 — rank 149/156: spg=44 | Found 78 cell(s): vol=287.9–1307.0 Å³
Phase 1 — rank 150/156: spg=24 | Found 14 cell(s): vol=287.9–1307.0 Å³
Phase 1 — rank 151/156: spg=23 | Found 14 cell(s): vol=287.9–1307.0 Å³
Phase 1 — rank 152/156: spg=15 | Found 7 cell(s): vol=171.9–1136.0 Å³
Phase 1 — rank 153/156: spg=9 | Found 7 cell(s): vol=171.9–1136.0 Å³
Phase 1 — rank 154/156: spg=12 | Found 17 cell(s): vol=143.9–1136.0 Å³
Phase 1 — rank 155/156: spg=8 | Found 17 cell(s): vol=143.9–1136.0 Å³
Phase 1 — rank 156/156: spg=5 | Found 17 cell(s): vol=143.9–1136.0 Å³
Phase 2: ranked 8 (cell, SPG) pair(s) from 156 seed SPG candidates. Volume range: 431.5–520.6 Å³ | Total candidates: 16
Phase 2 strategy: globally rank every (cell, SPG) pair by a balanced score combining relative estimated trials and relative volume (trial_weight=0.65, volume_weight=0.35), then break ties by (fewer estimated trials, smaller volume, fewer candidates), then (symmetry, SG prediction rank, missing, chi2).

Pair  WPs   SPG   Volume(Å³)  Chi2    EstTrials Missing  BalScore  Dims
--------------------------------------------------------------------------------------------------------
1     2     38    431.9       0.0002   228       15       0.030        9.322     7.284     6.360
2     2     38    431.9       0.0002   241       15       0.031        9.322     6.360     7.284
3     2     38    431.5       0.0043   271       12       0.102        3.108    19.057     7.284
4     2     38    431.5       0.0043   427       12       0.129        3.108     7.284    19.057
5     2     38    432.5       0.0077   264       16       0.146        3.106    21.895     6.360
6     2     38    432.5       0.0077   459       16       0.192        3.106     6.360    21.895
7     2     38    520.6       0.0826   260       18       0.433        5.214    24.546     4.067
8     2     38    520.6       0.0826   520       18       0.612        5.214     4.067    24.546


[Pair 1/8] vol=431.9 Å³, spg=38, dims=   9.322     7.284     6.360: 2 WP choices.
WP #1: spg=38, count=3, dof=17, n_wps=10, wyckoff=[['8f', '4d', '2b'], ['4c', '4c', '2b', '2a'], ['4c', '4c', '2b']]
ID  1-22: * 36  20   38 Amm2           4.17 8f 4d 2b 4c 4c 2b 2a 4c 4c 2b ,  vol=431.9 Å³ 0.951, -6.167, 0.095, 0.079  8.412,  0.992,  0.154, -1.9, 12.4s [best-energy-ok]
ID  2-51: * 36  20   38 Amm2           4.17 8f 4d 2b 4c 4c 2b 2a 4c 4c 2b ,  vol=431.9 Å³ 0.965, -6.673, 0.003, 0.098  3.828,  0.998,  0.032, -0.0, 3.6s [best-energy-ok]
ID  3-83: * 36  20   38 Amm2           4.17 8f 4d 2b 4c 4c 2b 2a 4c 4c 2b ,  vol=431.9 Å³ 0.966, -6.673, 0.004, 0.099  3.830,  0.998,  0.032, -0.0, 3.4s
ID  4-94: * 36  20   38 Amm2           4.17 8f 4d 2b 4c 4c 2b 2a 4c 4c 2b ,  vol=431.9 Å³ 0.916, -6.396, 0.044, 0.054  3.824,  0.998,  0.032, -0.0, 3.4s
Metrics: Wr=3.8284, R2=0.9984, Chi2=0.0319, score=-0.0401, accepted=True, E=-6.6726, dE=0.0006

Final refinement results: Wr=3.8284, R2=0.9984, Chi2=0.0319
Best structure saved to 0510/cifs/Match_F7Mn6O5_38.cif
Accepted solution: spg=38, Wr=3.8284, R2=0.9984, Chi2=0.0319, score=-0.0401, E=-6.6726, dE=0.0006, 
Good fit found for spg=38, but skipping early stop because only 4 structures have been explored 
WP #2: spg=38, count=1, dof=16, n_wps=9, wyckoff=[['8f', '4c', '2b'], ['8f', '2b', '2a'], ['4e', '4d', '2a']]
ID  5-1: * 36  19   38 Amm2           4.17 8f 4c 2b 8f 2b 2a 4e 4d 2a ,  vol=431.9 Å³ 0.566, -6.164, 0.063, 0.086
ID  6-3: * 36  19   38 Amm2           4.17 8f 4c 2b 8f 2b 2a 4e 4d 2a ,  vol=431.9 Å³ 0.523, -6.123, 0.087, 0.099
ID  7-5: * 36  19   38 Amm2           4.17 8f 4c 2b 8f 2b 2a 4e 4d 2a ,  vol=431.9 Å³ 0.617, -6.251, 0.075, 0.091
ID  8-14: * 36  19   38 Amm2           4.17 8f 4c 2b 8f 2b 2a 4e 4d 2a ,  vol=431.9 Å³ 0.562, -6.166, 0.057, 0.072
ID  9-17: * 36  19   38 Amm2           4.17 8f 4c 2b 8f 2b 2a 4e 4d 2a ,  vol=431.9 Å³ 0.552, -6.194, 0.091, 0.093
ID 10-23: * 36  19   38 Amm2           4.17 8f 4c 2b 8f 2b 2a 4e 4d 2a ,  vol=431.9 Å³ 0.630, -6.037, 0.050, 0.075
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Accepted solution: spg=38, Wr=3.8284, R2=0.9984, Chi2=0.0319, score=-0.0401, E=-6.6726, dE=0.0006, 
Good fit found early: spg=38, R2=0.9984, Chi2=0.0319, dE_global=0.0006. Stopping search after pair 1/8 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 11m 04.3s
  2) Structure inference: 4m 30.2s
  Total: 15m 34.5s
Best solution: spg=38, Wr=3.8284, R2=0.9984, Chi2=0.0319, score=-0.0401, E=-6.6726, dE=0.0006, 
Return best result in spg=38.
Best inferred-SG score observed: -0.0401