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B6V5_65

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB6V5
Crystal Systemorthorhombic
Input SG65
Solved SG12
R20.9982
Chi20.035
Rwp/Wr3.9928
Statusaccepted
Valid Structures43
Candidates17
Total Time38m 26.0s
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Search Details

Phase 1 SGs160
Phase 2 Pairs7
Refined Structures8
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 144/160: spg=68 | Found 52 cell(s): vol=770.1–1399.2 Å³
Phase 1 — rank 145/160: spg=69 | Found 42 cell(s): vol=770.1–1399.2 Å³
Phase 1 — rank 146/160: spg=42 | Found 42 cell(s): vol=770.1–1399.2 Å³
Phase 1 — rank 147/160: spg=22 | Found 7 cell(s): vol=770.1–1399.2 Å³
Phase 1 — rank 148/160: spg=73 | Found 18 cell(s): vol=770.1–1248.5 Å³
Phase 1 — rank 149/160: spg=71 | Found 102 cell(s): vol=273.2–1477.4 Å³
Phase 1 — rank 150/160: spg=44 | Found 102 cell(s): vol=273.2–1477.4 Å³
Phase 1 — rank 151/160: spg=24 | Found 18 cell(s): vol=273.2–1477.4 Å³
Phase 1 — rank 152/160: spg=23 | Found 18 cell(s): vol=273.2–1477.4 Å³
Phase 1 — rank 153/160: spg=74 | Found 58 cell(s): vol=273.2–1477.4 Å³
Phase 1 — rank 154/160: spg=46 | Found 58 cell(s): vol=273.2–1477.4 Å³
Phase 1 — rank 155/160: spg=72 | Found 31 cell(s): vol=532.0–1477.4 Å³
Phase 1 — rank 156/160: spg=45 | Found 31 cell(s): vol=532.0–1477.4 Å³
Phase 1 — rank 157/160: spg=12 | Found 25 cell(s): vol=192.3–1389.0 Å³
Phase 1 — rank 158/160: spg=8 | Found 25 cell(s): vol=192.3–1389.0 Å³
Phase 1 — rank 159/160: spg=5 | Found 25 cell(s): vol=192.3–1389.0 Å³
Phase 1 — rank 160/160: spg=15 | Found 9 cell(s): vol=378.3–1389.0 Å³
Phase 2: ranked 7 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 192.3–433.4 Å³ | Total candidates: 17
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     5     192.3       0.0199   122       5        0.128       24.409     2.980     3.046    60.190
2     3     12    192.3       0.0199   303       5        0.201       24.409     2.980     3.046    60.190
3     2     15    378.3       0.0426   255       8        0.430       17.016     4.207     6.865    50.340
4     2     15    433.4       0.0962   255       8        0.638        5.169     7.601    14.242    50.760
5     3     12    378.3       0.0426   641       11       0.788       17.016     4.207     6.865    50.340
6     3     12    433.4       0.0615   548       11       0.903        5.169     7.601    14.242    50.760
7     3     12    407.3       0.0472   744       15       1.060        8.532     3.335    19.935    45.900


[Pair 1/7] vol=192.3 Å³, spg=5, dims=  24.409     2.980     3.046    60.190: 1 WP choices.
WP #1: spg=5, count=1, dof=15, n_wps=7, wyckoff=[['4c', '4c', '2b', '2a'], ['4c', '4c', '2b']]
ID  1-4: * 22  19    5 C2             5.52 4c 4c 2b 2a 4c 4c 2b ,  vol=192.3 Å³ 0.753, -7.271, 0.188, 0.075 80.128,  0.287, 14.107, -34.4, 11.0s [best-energy-ok]
ID  2-19: * 22  19    5 C2             5.52 4c 4c 2b 2a 4c 4c 2b ,  vol=192.3 Å³ 0.587, -6.184, 0.065, 0.055
ID  3-45: * 22  19    5 C2             5.52 4c 4c 2b 2a 4c 4c 2b ,  vol=192.3 Å³ 0.620, -7.229, 0.285, 0.095
ID  4-53: * 22  19    5 C2             5.52 4c 4c 2b 2a 4c 4c 2b ,  vol=192.3 Å³ 0.572, -7.055, 0.194, 0.067
ID  5-74: * 22  19    5 C2             5.52 4c 4c 2b 2a 4c 4c 2b ,  vol=192.3 Å³ 0.691, -6.388, 0.009, 0.093
ID  6-83: * 22  19    5 C2             5.52 4c 4c 2b 2a 4c 4c 2b ,  vol=192.3 Å³ 0.674, -7.080, 0.288, 0.095
ID  7-100: * 22  19    5 C2             5.52 4c 4c 2b 2a 4c 4c 2b ,  vol=192.3 Å³ 0.582, -6.352, 0.276, 0.095
ID  8-120: * 22  19    5 C2             5.52 4c 4c 2b 2a 4c 4c 2b ,  vol=192.3 Å³ 0.541, -6.901, 0.088, 0.098
Metrics: Wr=80.1285, R2=0.2874, Chi2=14.1071, score=-34.4416, accepted=False, E=-7.2708, dE=0.0000

Final refinement results: Wr=80.1285, R2=0.2874, Chi2=14.1071
Best structure saved to 0510/cifs/Match_B6V5_5.cif

[Pair 2/7] vol=192.3 Å³, spg=12, dims=  24.409     2.980     3.046    60.190: 3 WP choices.
WP #1: spg=12, count=1, dof=10, n_wps=6, wyckoff=[['4i', '4i', '4i'], ['4i', '4i', '2b']]
ID  9-3: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.705, -8.001, 0.176, 0.073 82.716,  0.241, 15.033, -35.7, 17.5s [best-energy-ok]
ID 10-16: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.538, -7.855, 0.169, 0.089
ID 11-19: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.740, -7.427, 0.294, 0.069
ID 12-23: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.636, -7.875, 0.280, 0.088
ID 13-26: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.822, -7.937, 0.222, 0.082 62.420,  0.568,  8.561, -25.8, 32.5s [best-energy-ok]
ID 14-31: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.888, -8.387, 0.045, 0.089 28.096,  0.912,  1.734, -10.2, 27.8s [best-energy-ok]
ID 15-33: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.776, -7.726, 0.270, 0.091
ID 16-37: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.827, -8.312, 0.111, 0.067 58.114,  0.625,  7.420, -23.8, 3.1s
ID 17-39: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.514, -8.009, 0.199, 0.083
ID 18-43: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.585, -7.923, 0.197, 0.070
ID 19-48: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.625, -8.234, 0.135, 0.094
ID 20-53: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.521, -7.804, 0.289, 0.077
  Refinement failed; continuing search without refined metrics.
ID 21-56: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.845, -8.311, 0.075, 0.064 [refine-failed]
ID 22-57: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.605, -8.050, 0.238, 0.044
ID 23-59: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.674, -7.363, 0.281, 0.098
ID 24-60: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.400, -8.317, 0.024, 0.084
ID 25-62: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.631, -8.000, 0.194, 0.086
ID 26-65: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.619, -8.124, 0.146, 0.043
ID 27-66: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.766, -7.862, 0.211, 0.097
  Refinement failed; continuing search without refined metrics.
ID 28-69: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.906, -7.626, 0.229, 0.077 [refine-failed]
ID 29-70: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.442, -8.024, 0.215, 0.074
ID 30-74: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.957, -8.604, 0.002, 0.074  3.993,  0.998,  0.035, -0.1, 14.3s [best-energy-ok]
ID 31-79: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.515, -8.009, 0.200, 0.077
ID 32-85: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.579, -8.277, 0.059, 0.093
ID 33-89: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.539, -8.101, 0.145, 0.090
ID 34-93: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.577, -8.277, 0.058, 0.076
ID 35-94: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.935, -8.486, 0.029, 0.089 21.194,  0.950,  0.987, -7.2, 13.8s
ID 36-98: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.667, -7.880, 0.289, 0.088
ID 37-100: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.569, -8.030, 0.191, 0.046
ID 38-115: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.476, -7.699, 0.283, 0.090
ID 39-120: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.643, -8.233, 0.137, 0.083
ID 40-123: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.673, -7.870, 0.239, 0.083
ID 41-132: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.555, -8.168, 0.161, 0.090
ID 42-134: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.854, -8.307, 0.113, 0.086 54.583,  0.669,  6.546, -22.1, 35.9s
ID 43-135: * 22  14   12 C2/m           5.52 4i 4i 4i 4i 4i 2b ,  vol=192.3 Å³ 0.656, -8.362, 0.013, 0.089
Metrics: Wr=3.9928, R2=0.9982, Chi2=0.0350, score=-0.1068, accepted=True, E=-8.6039, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.9928, R2=0.9982, Chi2=0.0350
Best structure saved to 0510/cifs/Match_B6V5_12.cif
Accepted solution: spg=12, Wr=3.9928, R2=0.9982, Chi2=0.0350, score=-0.1068, E=-8.6039, dE=0.0000, 
Good fit found early: spg=12, R2=0.9982, Chi2=0.0350, dE_global=0.0000. Stopping search after pair 2/7 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 17m 40.4s
  2) Structure inference: 20m 45.6s
  Total: 38m 26.0s
Best solution: spg=12, Wr=3.9928, R2=0.9982, Chi2=0.0350, score=-0.1068, E=-8.6039, dE=0.0000, 
Return best result in spg=12.
Best inferred-SG score observed: -0.1068