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O13Sb6_44

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaO13Sb6
Crystal Systemorthorhombic
Input SG44
Solved SG44
R20.999
Chi20.0188
Rwp/Wr3.1284
Statusaccepted
Valid Structures17
Candidates11
Total Time17m 56.4s
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Search Details

Phase 1 SGs96
Phase 2 Pairs11
Refined Structures12
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 63/96: spg=62 | Found 40 cell(s): vol=282.7–1449.8 Å³
Phase 1 — rank 64/96: spg=33 | Found 40 cell(s): vol=282.7–1449.8 Å³
Phase 1 — rank 65/96: spg=57 | Found 27 cell(s): vol=282.7–1425.7 Å³
Phase 1 — rank 66/96: spg=29 | Found 27 cell(s): vol=282.7–1425.7 Å³
Phase 1 — rank 67/96: spg=49 | Found 26 cell(s): vol=565.4–1425.7 Å³
Phase 1 — rank 68/96: spg=27 | Found 14 cell(s): vol=565.4–1425.7 Å³
Phase 1 — rank 69/96: spg=52 | Found 29 cell(s): vol=282.7–1425.7 Å³
Phase 1 — rank 70/96: spg=50 | Found 25 cell(s): vol=282.7–1425.7 Å³
Phase 1 — rank 71/96: spg=60 | Found 21 cell(s): vol=282.7–1425.7 Å³
Phase 1 — rank 72/96: spg=38 | Found 21 cell(s): vol=282.7–1217.3 Å³
Phase 1 — rank 73/96: spg=56 | Found 16 cell(s): vol=565.4–1425.7 Å³
Phase 1 — rank 74/96: spg=40 | Found 12 cell(s): vol=282.7–1217.3 Å³
Phase 1 — rank 75/96: spg=65 | Found 19 cell(s): vol=282.7–1217.3 Å³
Phase 1 — rank 76/96: spg=35 | Found 19 cell(s): vol=282.7–1217.3 Å³
Phase 1 — rank 77/96: spg=21 | Found 9 cell(s): vol=282.7–1217.3 Å³
Phase 1 — rank 78/96: spg=20 | Found 10 cell(s): vol=282.7–1217.3 Å³
Phase 1 — rank 79/96: spg=63 | Found 11 cell(s): vol=282.7–1217.3 Å³
Phase 1 — rank 80/96: spg=36 | Found 11 cell(s): vol=282.7–1217.3 Å³
Phase 1 — rank 81/96: spg=48 | Found 40 cell(s): vol=565.1–1425.7 Å³
Phase 1 — rank 82/96: spg=71 | Found 27 cell(s): vol=565.1–1425.7 Å³
Phase 1 — rank 83/96: spg=44 | Found 27 cell(s): vol=565.1–1425.7 Å³
Phase 1 — rank 84/96: spg=24 | Found 5 cell(s): vol=565.1–1425.7 Å³
Phase 1 — rank 85/96: spg=23 | Found 5 cell(s): vol=565.1–1425.7 Å³
Phase 1 — rank 86/96: spg=74 | Found 15 cell(s): vol=565.1–1425.7 Å³
Phase 1 — rank 87/96: spg=46 | Found 15 cell(s): vol=565.1–1425.7 Å³
Phase 1 — rank 88/96: spg=41 | Found 4 cell(s): vol=1128.1–1217.3 Å³
Phase 1 — rank 89/96: spg=64 | Found 4 cell(s): vol=1128.1–1217.3 Å³
Phase 1 — rank 90/96: spg=66 | Found 5 cell(s): vol=565.1–1130.8 Å³
Phase 1 — rank 91/96: spg=37 | Found 5 cell(s): vol=565.1–1130.8 Å³
Phase 1 — rank 92/96: spg=39 | Found 9 cell(s): vol=966.9–1217.3 Å³
Phase 1 — rank 93/96: spg=67 | Found 9 cell(s): vol=966.9–1217.3 Å³
Phase 1 — rank 94/96: spg=61 | Found 16 cell(s): vol=565.4–1217.3 Å³
Phase 1 — rank 95/96: spg=54 | Found 16 cell(s): vol=565.4–1217.3 Å³
Phase 1 — rank 96/96: spg=68 | Found 1 cell(s): vol=1128.1 Å³
Phase 2: ranked 11 (cell, SPG) pair(s) from 96 seed SPG candidates. Volume range: 565.1–1217.3 Å³ | Total candidates: 11
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     44    565.1       0.0006   128       2        0.019        7.320    10.523     7.337
2     1     44    565.1       0.0006   131       2        0.019       10.523     7.320     7.337
3     1     44    565.1       0.0006   149       2        0.020        7.320     7.337    10.523
4     1     63    848.1       0.0009   154       9        0.054       10.528     7.320    11.006
5     1     63    1130.8      0.0005   154       21       0.077       10.528     7.320    14.674
6     1     63    1130.8      0.0005   169       21       0.080        7.320    10.528    14.674
7     1     63    1130.8      0.0005   301       20       0.102        7.337    21.055     7.320
8     1     63    1131.2      0.0011   217       15       0.103        7.339    14.638    10.530
9     1     63    846.2       0.0059   322       13       0.198       10.530    21.957     3.660
10    1     63    1128.1      0.0097   190       16       0.237       10.323    10.379    10.530
11    1     63    1217.3      0.0397   217       20       0.514        7.898    14.638    10.530


[Pair 1/11] vol=565.1 Å³, spg=44, dims=   7.320    10.523     7.337: 1 WP choices.
WP #1: spg=44, count=1, dof=17, n_wps=10, wyckoff=[['8e', '8e', '2b', '2b', '2b', '2a', '2a'], ['4d', '4c', '4c']]
ID  1-33: * 38  20   44 Imm2           5.52 8e 8e 2b 2b 2b 2a 2a 4d 4c 4c ,  vol=565.1 Å³ 0.863, -5.318, 0.047, 0.062 53.895,  0.701,  5.582, -21.6, 10.4s [best-energy-ok]
ID  2-38: * 38  20   44 Imm2           5.52 8e 8e 2b 2b 2b 2a 2a 4d 4c 4c ,  vol=565.1 Å³ 0.581, -5.510, 0.051, 0.082
ID  3-75: * 38  20   44 Imm2           5.52 8e 8e 2b 2b 2b 2a 2a 4d 4c 4c ,  vol=565.1 Å³ 0.828, -5.387, 0.049, 0.092 60.668,  0.621,  7.073, -24.8, 35.1s
ID  4-95: * 38  20   44 Imm2           5.52 8e 8e 2b 2b 2b 2a 2a 4d 4c 4c ,  vol=565.1 Å³ 0.897, -5.386, 0.045, 0.095 52.583,  0.715,  5.314, -21.0, 3.6s
Metrics: Wr=53.8949, R2=0.7006, Chi2=5.5820, score=-21.6234, accepted=False, E=-5.3183, dE=0.1921

Final refinement results: Wr=53.8949, R2=0.7006, Chi2=5.5820
Best structure saved to 0510/cifs/Match_O13Sb6_44.cif

[Pair 2/11] vol=565.1 Å³, spg=44, dims=  10.523     7.320     7.337: 1 WP choices.
WP #1: spg=44, count=1, dof=17, n_wps=10, wyckoff=[['8e', '8e', '2b', '2b', '2b', '2a', '2a'], ['4d', '4c', '4c']]
ID  5-14: * 38  20   44 Imm2           5.52 8e 8e 2b 2b 2b 2a 2a 4d 4c 4c ,  vol=565.1 Å³ 0.646, -5.514, 0.012, 0.096
ID  6-38: * 38  20   44 Imm2           5.52 8e 8e 2b 2b 2b 2a 2a 4d 4c 4c ,  vol=565.1 Å³ 0.832, -5.674, 0.044, 0.074 56.131,  0.675,  6.055, -22.7, 6.0s [best-energy-ok]
ID  7-51: * 38  20   44 Imm2           5.52 8e 8e 2b 2b 2b 2a 2a 4d 4c 4c ,  vol=565.1 Å³ 0.584, -5.229, 0.032, 0.087
ID  8-112: * 38  20   44 Imm2           5.52 8e 8e 2b 2b 2b 2a 2a 4d 4c 4c ,  vol=565.1 Å³ 0.768, -5.321, 0.076, 0.080 70.067,  0.494,  9.435, -29.2, 5.8s
Metrics: Wr=56.1306, R2=0.6753, Chi2=6.0547, score=-22.6503, accepted=False, E=-5.6744, dE=0.0000

Final refinement results: Wr=56.1306, R2=0.6753, Chi2=6.0547
Best structure saved to 0510/cifs/Match_O13Sb6_44.cif

[Pair 3/11] vol=565.1 Å³, spg=44, dims=   7.320     7.337    10.523: 1 WP choices.
WP #1: spg=44, count=1, dof=17, n_wps=10, wyckoff=[['8e', '8e', '2b', '2b', '2b', '2a', '2a'], ['4d', '4c', '4c']]
ID  9-3: * 38  20   44 Imm2           5.52 8e 8e 2b 2b 2b 2a 2a 4d 4c 4c ,  vol=565.1 Å³ 0.990, -5.859, 0.016, 0.078  3.273,  0.999,  0.021, 0.2, 4.6s [best-energy-ok]
ID 10-33: * 38  20   44 Imm2           5.52 8e 8e 2b 2b 2b 2a 2a 4d 4c 4c ,  vol=565.1 Å³ 0.762, -5.077, 0.040, 0.064
ID 11-38: * 38  20   44 Imm2           5.52 8e 8e 2b 2b 2b 2a 2a 4d 4c 4c ,  vol=565.1 Å³ 0.680, -5.334, 0.069, 0.086
ID 12-40: * 38  20   44 Imm2           5.52 8e 8e 2b 2b 2b 2a 2a 4d 4c 4c ,  vol=565.1 Å³ 0.781, -5.575, 0.038, 0.070 68.899,  0.511,  9.123, -28.6, 5.6s
ID 13-51: * 38  20   44 Imm2           5.52 8e 8e 2b 2b 2b 2a 2a 4d 4c 4c ,  vol=565.1 Å³ 0.979, -5.451, 0.029, 0.045  3.445,  0.999,  0.023, 0.1, 6.5s
ID 14-75: * 38  20   44 Imm2           5.52 8e 8e 2b 2b 2b 2a 2a 4d 4c 4c ,  vol=565.1 Å³ 0.964, -5.582, 0.026, 0.098  3.197,  0.999,  0.020, 0.2, 6.0s
ID 15-85: * 38  20   44 Imm2           5.52 8e 8e 2b 2b 2b 2a 2a 4d 4c 4c ,  vol=565.1 Å³ 0.978, -5.412, 0.023, 0.089  4.871,  0.998,  0.046, -0.5, 4.3s
ID 16-95: * 38  20   44 Imm2           5.52 8e 8e 2b 2b 2b 2a 2a 4d 4c 4c ,  vol=565.1 Å³ 0.765, -5.596, 0.029, 0.099 70.148,  0.493,  9.457, -29.2, 4.8s
ID 17-132: * 38  20   44 Imm2           5.52 8e 8e 2b 2b 2b 2a 2a 4d 4c 4c ,  vol=565.1 Å³ 0.991, -5.985, 0.006, 0.091  3.128,  0.999,  0.019, 0.2, 4.0s [best-energy-ok]
Metrics: Wr=3.1284, R2=0.9990, Chi2=0.0188, score=0.2434, accepted=True, E=-5.9846, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.1284, R2=0.9990, Chi2=0.0188
Best structure saved to 0510/cifs/Match_O13Sb6_44.cif
Accepted solution: spg=44, Wr=3.1284, R2=0.9990, Chi2=0.0188, score=0.2434, E=-5.9846, dE=0.0000, 
Good fit found early: spg=44, R2=0.9990, Chi2=0.0188, dE_global=0.0000. Stopping search after pair 3/11 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 5m 48.1s
  2) Structure inference: 12m 08.3s
  Total: 17m 56.4s
Best solution: spg=44, Wr=3.1284, R2=0.9990, Chi2=0.0188, score=0.2434, E=-5.9846, dE=0.0000, 
Return best result in spg=44.
Best inferred-SG score observed: 0.2434