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Al2CaO6Si_5

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAl2CaO6Si
Crystal Systemmonoclinic
Input SG5
Solved SG15
R20.9959
Chi20.0617
Rwp/Wr5.61
Statusaccepted
Valid Structures34
Candidates30
Total Time58m 38.3s
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Search Details

Phase 1 SGs22
Phase 2 Pairs6
Refined Structures9
Refine Failures13
Reached maximum structure limit and Stop further generation.
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Using deterministic pipeline execution.
Phase 1 — rank  1/22: spg=62 | Found 2 cell(s): vol=1081.2–1081.2 Å³
Phase 1 — rank  2/22: spg=33 | Found 2 cell(s): vol=1081.2–1081.2 Å³
Phase 1 — rank  3/22: spg=49 | Found 2 cell(s): vol=1081.2 Å³
Phase 1 — rank  4/22: spg=27 | Found 1 cell(s): vol=1081.2 Å³
Phase 1 — rank  5/22: spg=51 | Found 4 cell(s): vol=1042.8–1081.2 Å³
Phase 1 — rank  6/22: spg=28 | Found 4 cell(s): vol=1042.8–1081.2 Å³
Phase 1 — rank  7/22: spg=26 | Found 3 cell(s): vol=1042.8–1081.2 Å³
Phase 1 — rank  8/22: spg=53 | Found 1 cell(s): vol=1042.8 Å³
Phase 1 — rank  9/22: spg=30 | Found 1 cell(s): vol=1042.8 Å³
Phase 1 — rank 10/22: spg=19 | Found 1 cell(s): vol=1081.2 Å³
Phase 1 — rank 11/22: spg=18 | Found 5 cell(s): vol=959.3–1081.2 Å³
Phase 1 — rank 12/22: spg=59 | Found 6 cell(s): vol=1042.8–1081.2 Å³
Phase 1 — rank 13/22: spg=31 | Found 6 cell(s): vol=1042.8–1081.2 Å³
Phase 1 — rank 14/22: spg=17 | Found 7 cell(s): vol=959.3–1081.2 Å³
Phase 1 — rank 15/22: spg=47 | Found 18 cell(s): vol=959.3–1081.2 Å³
Phase 1 — rank 16/22: spg=25 | Found 9 cell(s): vol=959.3–1081.2 Å³
Phase 1 — rank 17/22: spg=16 | Found 3 cell(s): vol=959.3–1081.2 Å³
Phase 1 — rank 18/22: spg=15 | Found 2 cell(s): vol=435.1–435.2 Å³
Phase 1 — rank 19/22: spg=9 | Found 2 cell(s): vol=435.1–435.2 Å³
Phase 1 — rank 20/22: spg=12 | Found 4 cell(s): vol=435.1–1059.8 Å³
Phase 1 — rank 21/22: spg=8 | Found 4 cell(s): vol=435.1–1059.8 Å³
Phase 1 — rank 22/22: spg=5 | Found 4 cell(s): vol=435.1–1059.8 Å³
Phase 2: ranked 6 (cell, SPG) pair(s) from 22 seed SPG candidates. Volume range: 435.1–1059.8 Å³ | Total candidates: 30
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     5     15    435.2       0.0006   488       2        0.025        9.724     8.724     5.340    73.890
2     5     15    435.1       0.0021   548       2        0.043       12.290     8.724     5.335    49.520
3     7     12    435.2       0.0006   822       5        0.046        9.724     8.724     5.340    73.890
4     7     12    435.1       0.0021   969       4        0.074       12.290     8.724     5.335    49.520
5     3     12    1059.8      0.0176   798       10       0.365        5.906    11.903    18.993    52.540
6     3     12    859.1       0.0385   770       12       0.480       16.857     5.866     9.501    66.130


[Pair 1/6] vol=435.2 Å³, spg=15, dims=   9.724     8.724     5.340    73.890: 5 WP choices.
WP #1: spg=15, count=112, dof=14, n_wps=6, wyckoff=[['8f'], ['4e'], ['8f', '8f', '8f'], ['4e']]
  Refinement failed; continuing search without refined metrics.
ID  1-1: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.754, -7.090, 0.005, 0.088 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID  2-3: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.893, -7.259, 0.075, 0.098 [refine-failed]
ID  3-6: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.963, -7.323, 0.034, 0.041  6.578,  0.994,  0.085, -1.2, 16.0s [best-energy-ok]
ID  4-8: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.714, -6.017, 0.056, 0.076
ID  5-14: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.587, -7.081, 0.042, 0.079
  Refinement failed; continuing search without refined metrics.
ID  6-19: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.800, -7.303, 0.029, 0.068 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID  7-24: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.919, -7.268, 0.080, 0.077 [refine-failed]
ID  8-31: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.481, -6.905, 0.012, 0.088
ID  9-35: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.916, -6.699, 0.046, 0.081 54.739,  0.605,  5.878, -22.2, 16.2s
  Refinement failed; continuing search without refined metrics.
ID 10-36: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.893, -7.294, 0.023, 0.086 [refine-failed]
ID 11-38: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.718, -6.474, 0.045, 0.098
ID 12-40: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.921, -7.274, 0.064, 0.061 63.634,  0.467,  7.944, -26.3, 17.4s
ID 13-42: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.820, -6.823, 0.046, 0.075 75.971,  0.240, 11.323, -32.3, 44.8s
  Refinement failed; continuing search without refined metrics.
ID 14-46: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.821, -7.302, 0.026, 0.062 [refine-failed]
ID 15-49: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.646, -6.442, 0.015, 0.068
  Refinement failed; continuing search without refined metrics.
ID 16-53: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.808, -7.303, 0.028, 0.098 [refine-failed]
ID 17-54: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.524, -6.968, 0.050, 0.067
  Refinement failed; continuing search without refined metrics.
ID 18-57: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.790, -7.124, 0.011, 0.096 [refine-failed]
ID 19-60: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.821, -6.824, 0.044, 0.082 75.907,  0.241, 11.304, -32.3, 36.9s
ID 20-63: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.920, -7.274, 0.063, 0.041 63.245,  0.473,  7.847, -26.2, 12.4s
  Refinement failed; continuing search without refined metrics.
ID 21-72: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.800, -7.303, 0.025, 0.073 [refine-failed]
ID 22-74: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.484, -6.904, 0.012, 0.075
ID 23-80: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.964, -7.338, 0.011, 0.068  5.617,  0.996,  0.062, -0.8, 16.2s [best-energy-ok]
ID 24-82: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.580, -7.082, 0.032, 0.080
  Refinement failed; continuing search without refined metrics.
ID 25-83: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.916, -7.265, 0.078, 0.073 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 26-84: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.801, -7.043, 0.026, 0.075 [refine-failed]
ID 27-85: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.960, -7.322, 0.049, 0.064  5.613,  0.996,  0.062, -0.8, 16.7s [best-energy-ok]
ID 28-88: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.483, -6.905, 0.013, 0.081
  Refinement failed; continuing search without refined metrics.
ID 29-91: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.786, -7.088, 0.007, 0.087 [refine-failed]
ID 30-94: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.578, -7.082, 0.036, 0.070
ID 31-95: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.647, -7.087, 0.047, 0.086
ID 32-96: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.547, -7.037, 0.113, 0.063
ID 33-97: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.938, -7.307, 0.036, 0.401  5.610,  0.996,  0.062, -0.8, 17.8s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 34-99: * 40  18   15 C2/c           3.33 8f 4e 8f 8f 8f 4e ,  vol=435.2 Å³ 0.783, -7.124, 0.010, 0.094 [refine-failed]
Metrics: Wr=5.6100, R2=0.9959, Chi2=0.0617, score=-0.7626, accepted=True, E=-7.3073, dE=0.0302
Early stop: excellent solution found.

Final refinement results: Wr=5.6100, R2=0.9959, Chi2=0.0617
Best structure saved to 0518/cifs/Match_Al2CaO6Si_15.cif
Accepted solution: spg=15, Wr=5.6100, R2=0.9959, Chi2=0.0617, score=-0.7626, E=-7.3073, dE=0.0302, 
Good fit found early: spg=15, R2=0.9959, Chi2=0.0617, dE_global=0.0302. Stopping search after pair 1/6 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 18m 03.2s
  2) Structure inference: 40m 35.1s
  Total: 58m 38.3s
Best solution: spg=15, Wr=5.6100, R2=0.9959, Chi2=0.0617, score=-0.7626, E=-7.3073, dE=0.0302, 
Return best result in spg=15.
Best inferred-SG score observed: -0.7626