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F11Ni6O_38

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaF11Ni6O
Crystal Systemorthorhombic
Input SG38
Solved SG38
R20.9987
Chi20.0357
Rwp/Wr3.5253
Statusaccepted
Valid Structures31
Candidates19
Total Time53m 50.6s
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Search Details

Phase 1 SGs116
Phase 2 Pairs10
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
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Phase 1 — rank 88/116: spg=29 | Found 30 cell(s): vol=273.2–1435.5 Å³
Phase 1 — rank 89/116: spg=49 | Found 29 cell(s): vol=273.2–1435.5 Å³
Phase 1 — rank 90/116: spg=27 | Found 17 cell(s): vol=273.2–1435.5 Å³
Phase 1 — rank 91/116: spg=52 | Found 28 cell(s): vol=273.2–1435.5 Å³
Phase 1 — rank 92/116: spg=56 | Found 24 cell(s): vol=273.2–1435.5 Å³
Phase 1 — rank 93/116: spg=58 | Found 61 cell(s): vol=273.2–1357.2 Å³
Phase 1 — rank 94/116: spg=34 | Found 61 cell(s): vol=273.2–1357.2 Å³
Phase 1 — rank 95/116: spg=62 | Found 41 cell(s): vol=273.2–1357.2 Å³
Phase 1 — rank 96/116: spg=33 | Found 41 cell(s): vol=273.2–1357.2 Å³
Phase 1 — rank 97/116: spg=48 | Found 39 cell(s): vol=273.2–1313.9 Å³
Phase 1 — rank 98/116: spg=71 | Found 39 cell(s): vol=273.2–1313.9 Å³
Phase 1 — rank 99/116: spg=44 | Found 39 cell(s): vol=273.2–1313.9 Å³
Phase 1 — rank 100/116: spg=24 | Found 8 cell(s): vol=273.2–1313.9 Å³
Phase 1 — rank 101/116: spg=23 | Found 8 cell(s): vol=273.2–1313.9 Å³
Phase 1 — rank 102/116: spg=39 | Found 12 cell(s): vol=546.5–1435.5 Å³
Phase 1 — rank 103/116: spg=67 | Found 10 cell(s): vol=546.5–1435.5 Å³
Phase 1 — rank 104/116: spg=40 | Found 15 cell(s): vol=273.2–1435.5 Å³
Phase 1 — rank 105/116: spg=63 | Found 12 cell(s): vol=273.2–1435.5 Å³
Phase 1 — rank 106/116: spg=36 | Found 12 cell(s): vol=273.2–1435.5 Å³
Phase 1 — rank 107/116: spg=66 | Found 8 cell(s): vol=273.2–1435.5 Å³
Phase 1 — rank 108/116: spg=37 | Found 8 cell(s): vol=273.2–1435.5 Å³
Phase 1 — rank 109/116: spg=72 | Found 6 cell(s): vol=273.2–1296.8 Å³
Phase 1 — rank 110/116: spg=45 | Found 6 cell(s): vol=273.2–1296.8 Å³
Phase 1 — rank 111/116: spg=61 | Found 12 cell(s): vol=546.5–1271.9 Å³
Phase 1 — rank 112/116: spg=12 | Found 7 cell(s): vol=136.6–693.4 Å³
Phase 1 — rank 113/116: spg=8 | Found 7 cell(s): vol=136.6–693.4 Å³
Phase 1 — rank 114/116: spg=5 | Found 7 cell(s): vol=136.6–693.4 Å³
Phase 1 — rank 115/116: spg=15 | Found 1 cell(s): vol=693.4 Å³
Phase 1 — rank 116/116: spg=9 | Found 1 cell(s): vol=693.4 Å³
Phase 2: ranked 10 (cell, SPG) pair(s) from 116 seed SPG candidates. Volume range: 409.8–905.2 Å³ | Total candidates: 19
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     1     63    819.7       0.0007   110       18       0.064       19.878     6.673     6.180
2     1     63    819.7       0.0006   188       19       0.083        6.673    19.878     6.180
3     4     38    409.8       0.0015   444       15       0.113        9.265     6.629     6.673
4     4     38    409.9       0.0012   617       16       0.127        3.090    19.878     6.673
5     4     38    409.9       0.0012   981       16       0.160        3.090     6.673    19.878
6     1     63    722.1       0.0169   120       17       0.221       16.265     9.441     4.702
7     1     86    750.6       0.0211   386       12       0.376        4.714    33.780
8     1     63    904.1       0.0345   284       18       0.521        6.673    32.136     4.216
9     1     86    905.2       0.0364   268       25       0.605        7.132    17.796
10    1     63    738.5       0.0590   224       26       0.618        4.519    24.492     6.673


[Pair 1/10] vol=819.7 Å³, spg=63, dims=  19.878     6.673     6.180: 1 WP choices.
WP #1: spg=63, count=2, dof=14, n_wps=10, wyckoff=[['16h', '8g', '8f', '8f', '4c'], ['8f', '8d', '4c', '4b'], ['4c']]

[Pair 2/10] vol=819.7 Å³, spg=63, dims=   6.673    19.878     6.180: 1 WP choices.
WP #1: spg=63, count=2, dof=14, n_wps=10, wyckoff=[['16h', '8g', '8f', '8f', '4c'], ['8f', '8d', '4c', '4b'], ['4c']]
ID  1-8: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.626, -3.497, 0.181, 0.085
ID  2-11: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.631, -3.372, 0.155, 0.071
ID  3-19: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.486, -2.799, 0.299, 0.071
ID  4-20: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.471, -2.729, 0.213, 0.097
ID  5-29: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.492, -3.598, 0.094, 0.066
ID  6-31: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.465, -1.617, 0.097, 0.318
ID  7-39: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.473, -2.506, 0.215, 0.098
ID  8-43: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.441, -3.147, 0.119, 0.084
ID  9-45: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.642, -3.789, 0.100, 0.117
ID 10-59: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.550, -3.322, 0.054, 0.046
ID 11-69: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.668, -3.830, 0.074, 0.096
ID 12-72: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.515, -3.528, 0.157, 0.077
ID 13-75: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.530, -3.346, 0.121, 0.074
ID 14-80: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.523, -3.243, 0.087, 0.072
ID 15-96: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.419, -3.321, 0.129, 0.059
ID 16-99: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.415, -3.145, 0.243, 0.075
ID 17-104: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.651, -3.709, 0.023, 0.075
ID 18-120: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.547, -2.965, 0.107, 0.096
ID 19-127: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.543, -1.357, 0.133, 0.462
ID 20-136: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.334, -3.066, 0.228, 0.086
ID 21-158: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.496, -2.990, 0.173, 0.066
ID 22-164: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.616, -3.599, 0.138, 0.094
ID 23-176: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.503, -1.535, 0.120, 0.275
ID 24-180: * 72  17   63 Cmcm           4.68 16h 8g 8f 8f 4c 8f 8d 4c 4b 4c ,  vol=819.7 Å³ 0.653, -1.631, 0.193, 0.454

[Pair 3/10] vol=409.8 Å³, spg=38, dims=   9.265     6.629     6.673: 4 WP choices.
WP #1: spg=38, count=3, dof=17, n_wps=10, wyckoff=[['8f', '4d', '4c', '4c', '2b'], ['4c', '4c', '2b', '2a'], ['2b']]
ID 25-22: * 36  20   38 Amm2           4.68 8f 4d 4c 4c 2b 4c 4c 2b 2a 2b ,  vol=409.8 Å³ 0.958, -3.974, 0.060, 0.084 12.439,  0.984,  0.444, -3.6, 10.5s [best-energy-ok]
ID 26-47: * 36  20   38 Amm2           4.68 8f 4d 4c 4c 2b 4c 4c 2b 2a 2b ,  vol=409.8 Å³ 0.832, -3.944, 0.087, 0.078 77.518,  0.365, 17.261, -33.9, 2.2s
ID 27-75: * 36  20   38 Amm2           4.68 8f 4d 4c 4c 2b 4c 4c 2b 2a 2b ,  vol=409.8 Å³ 0.971, -4.365, 0.006, 0.094  3.539,  0.999,  0.036, 0.1, 3.9s [best-energy-ok]
ID 28-94: * 36  20   38 Amm2           4.68 8f 4d 4c 4c 2b 4c 4c 2b 2a 2b ,  vol=409.8 Å³ 0.964, -3.999, 0.062, 0.090 12.139,  0.984,  0.423, -3.5, 3.8s
ID 29-104: * 36  20   38 Amm2           4.68 8f 4d 4c 4c 2b 4c 4c 2b 2a 2b ,  vol=409.8 Å³ 0.971, -4.364, 0.007, 0.099  3.603,  0.999,  0.037, 0.0, 5.0s
ID 30-109: * 36  20   38 Amm2           4.68 8f 4d 4c 4c 2b 4c 4c 2b 2a 2b ,  vol=409.8 Å³ 0.971, -4.364, 0.006, 0.092  3.525,  0.999,  0.036, 0.1, 4.5s [best-energy-ok]
ID 31-116: * 36  20   38 Amm2           4.68 8f 4d 4c 4c 2b 4c 4c 2b 2a 2b ,  vol=409.8 Å³ 0.971, -4.365, 0.006, 0.086  3.536,  0.999,  0.036, 0.1, 3.9s
Metrics: Wr=3.5253, R2=0.9987, Chi2=0.0357, score=0.0808, accepted=True, E=-4.3642, dE=0.0005
Early stop: excellent solution found.

Final refinement results: Wr=3.5253, R2=0.9987, Chi2=0.0357
Best structure saved to 0510/cifs/Match_F11Ni6O_38.cif
Accepted solution: spg=38, Wr=3.5253, R2=0.9987, Chi2=0.0357, score=0.0808, E=-4.3642, dE=0.0005, 
Good fit found early: spg=38, R2=0.9987, Chi2=0.0357, dE_global=0.0005. Stopping search after pair 3/10 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 7m 30.4s
  2) Structure inference: 46m 20.2s
  Total: 53m 50.6s
Best solution: spg=38, Wr=3.5253, R2=0.9987, Chi2=0.0357, score=0.0808, E=-4.3642, dE=0.0005, 
Return best result in spg=38.
Best inferred-SG score observed: 0.0808