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B2Nb2Ru5Sc_65

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB2Nb2Ru5Sc
Crystal Systemorthorhombic
Input SG65
Solved SG26
R20.9985
Chi20.0273
Rwp/Wr3.77
Statusaccepted
Valid Structures10
Candidates43
Total Time13m 48.5s
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Search Details

Phase 1 SGs121
Phase 2 Pairs8
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
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Phase 1 — rank 72/121: spg=26 | Found 27 cell(s): vol=274.3–1464.2 Å³
Phase 1 — rank 73/121: spg=59 | Found 30 cell(s): vol=548.5–1464.2 Å³
Phase 1 — rank 74/121: spg=31 | Found 30 cell(s): vol=548.5–1464.2 Å³
Phase 1 — rank 75/121: spg=55 | Found 23 cell(s): vol=548.1–1464.2 Å³
Phase 1 — rank 76/121: spg=32 | Found 23 cell(s): vol=548.1–1464.2 Å³
Phase 1 — rank 77/121: spg=53 | Found 19 cell(s): vol=548.5–1464.2 Å³
Phase 1 — rank 78/121: spg=30 | Found 19 cell(s): vol=548.5–1464.2 Å³
Phase 1 — rank 79/121: spg=50 | Found 13 cell(s): vol=548.6–1464.2 Å³
Phase 1 — rank 80/121: spg=38 | Found 11 cell(s): vol=548.6–1464.2 Å³
Phase 1 — rank 81/121: spg=65 | Found 11 cell(s): vol=548.7–1464.2 Å³
Phase 1 — rank 82/121: spg=35 | Found 11 cell(s): vol=548.7–1464.2 Å³
Phase 1 — rank 83/121: spg=21 | Found 7 cell(s): vol=548.7–1464.2 Å³
Phase 1 — rank 84/121: spg=41 | Found 3 cell(s): vol=1097.6–1464.2 Å³
Phase 1 — rank 85/121: spg=64 | Found 3 cell(s): vol=1097.6–1464.2 Å³
Phase 1 — rank 86/121: spg=57 | Found 19 cell(s): vol=548.1–1464.2 Å³
Phase 1 — rank 87/121: spg=29 | Found 19 cell(s): vol=548.1–1464.2 Å³
Phase 1 — rank 88/121: spg=54 | Found 13 cell(s): vol=548.1–1464.2 Å³
Phase 1 — rank 89/121: spg=49 | Found 20 cell(s): vol=548.1–1464.2 Å³
Phase 1 — rank 90/121: spg=27 | Found 11 cell(s): vol=548.1–1464.2 Å³
Phase 1 — rank 91/121: spg=74 | Found 4 cell(s): vol=1097.1–1256.0 Å³
Phase 1 — rank 92/121: spg=46 | Found 4 cell(s): vol=1097.1–1256.0 Å³
Phase 1 — rank 93/121: spg=39 | Found 7 cell(s): vol=1097.6–1464.2 Å³
Phase 1 — rank 94/121: spg=67 | Found 7 cell(s): vol=1097.6–1464.2 Å³
Phase 1 — rank 95/121: spg=19 | Found 8 cell(s): vol=548.5–1464.2 Å³
Phase 1 — rank 96/121: spg=58 | Found 16 cell(s): vol=970.3–1464.2 Å³
Phase 1 — rank 97/121: spg=34 | Found 16 cell(s): vol=970.3–1464.2 Å³
Phase 1 — rank 98/121: spg=62 | Found 17 cell(s): vol=970.3–1464.2 Å³
Phase 1 — rank 99/121: spg=33 | Found 17 cell(s): vol=970.3–1464.2 Å³
Phase 1 — rank 100/121: spg=48 | Found 6 cell(s): vol=1097.1–1256.0 Å³
Phase 1 — rank 101/121: spg=52 | Found 8 cell(s): vol=1097.1–1464.2 Å³
Phase 1 — rank 102/121: spg=60 | Found 9 cell(s): vol=1097.1–1464.2 Å³
Phase 1 — rank 103/121: spg=71 | Found 6 cell(s): vol=1097.1–1256.0 Å³
Phase 1 — rank 104/121: spg=44 | Found 6 cell(s): vol=1097.1–1256.0 Å³
Phase 1 — rank 105/121: spg=24 | Found 2 cell(s): vol=1097.1–1256.0 Å³
Phase 1 — rank 106/121: spg=23 | Found 2 cell(s): vol=1097.1–1256.0 Å³
Phase 1 — rank 107/121: spg=56 | Found 7 cell(s): vol=1097.1–1464.2 Å³
Phase 1 — rank 108/121: spg=40 | Found 5 cell(s): vol=1097.1–1464.2 Å³
Phase 1 — rank 109/121: spg=20 | Found 5 cell(s): vol=1097.1–1464.2 Å³
Phase 1 — rank 110/121: spg=63 | Found 5 cell(s): vol=1097.1–1464.2 Å³
Phase 1 — rank 111/121: spg=36 | Found 5 cell(s): vol=1097.1–1464.2 Å³
Phase 1 — rank 112/121: spg=66 | Found 1 cell(s): vol=1097.1 Å³
Phase 1 — rank 113/121: spg=37 | Found 1 cell(s): vol=1097.1 Å³
Phase 1 — rank 114/121: spg=72 | Found 1 cell(s): vol=1097.1 Å³
Phase 1 — rank 115/121: spg=45 | Found 1 cell(s): vol=1097.1 Å³
Phase 1 — rank 116/121: spg=61 | Found 12 cell(s): vol=1097.6–1464.2 Å³
Phase 1 — rank 117/121: spg=12 | Found 21 cell(s): vol=548.8–1499.0 Å³
Phase 1 — rank 118/121: spg=8 | Found 21 cell(s): vol=548.8–1499.0 Å³
Phase 1 — rank 119/121: spg=5 | Found 21 cell(s): vol=548.8–1499.0 Å³
Phase 1 — rank 120/121: spg=15 | Found 6 cell(s): vol=1113.7–1455.2 Å³
Phase 1 — rank 121/121: spg=9 | Found 6 cell(s): vol=1113.7–1455.2 Å³
Phase 2: ranked 8 (cell, SPG) pair(s) from 121 seed SPG candidates. Volume range: 274.3–1097.6 Å³ | Total candidates: 43
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     51    274.3       0.0002   108       18       0.030        9.480     3.053     9.476
2     1     26    274.3       0.0002   180       18       0.039        3.053     9.476     9.480
3     2     65    548.7       0.0002   208       6        0.040       13.412    13.402     3.053
4     9     12    548.8       0.0002   1360      6        0.097       14.741    13.402     3.053    65.510
5     9     12    549.0       0.0003   1293      7        0.121       13.415    13.400     3.054    89.920
6     2     64    1097.6      0.0006   354       18       0.182        6.109    18.953     9.480
7     9     12    584.3       0.0331   1561      7        0.922       17.581    13.415     3.251    49.660
8     9     12    584.3       0.0329   1360      10       1.006       14.261    13.415     3.251    69.990


[Pair 1/8] vol=274.3 Å³, spg=51, dims=   9.480     3.053     9.476: 2 WP choices.
WP #1: spg=51, count=2, dof=8, n_wps=7, wyckoff=[['2f', '2e'], ['4k'], ['4h', '4g', '2e'], ['2f']]
WP #2: spg=51, count=2, dof=8, n_wps=7, wyckoff=[['4k'], ['2f', '2e'], ['4h', '4g', '2e'], ['2f']]

[Pair 2/8] vol=274.3 Å³, spg=26, dims=   3.053     9.476     9.480: 1 WP choices.
WP #1: spg=26, count=1, dof=20, n_wps=10, wyckoff=[['2a', '2a'], ['2a', '2a'], ['2b', '2b', '2b', '2b', '2b'], ['2a']]
ID  1-2: * 20  23   26 Pmc21          9.18 2a 2a 2a 2a 2b 2b 2b 2b 2b 2a ,  vol=274.3 Å³ 0.990, -9.150, 0.005, 0.080  3.770,  0.999,  0.027, -0.0, 12.2s [best-energy-ok]
Metrics: Wr=3.7700, R2=0.9985, Chi2=0.0273, score=-0.0157, accepted=True, E=-9.1503, dE=0.0000

Final refinement results: Wr=3.7700, R2=0.9985, Chi2=0.0273
Best structure saved to 0510/cifs/Match_B2Nb2Ru5Sc_26.cif
Accepted solution: spg=26, Wr=3.7700, R2=0.9985, Chi2=0.0273, score=-0.0157, E=-9.1503, dE=0.0000, 
Good fit found for spg=26, but skipping early stop because only 1 structures have been explored 

[Pair 3/8] vol=548.7 Å³, spg=65, dims=  13.412    13.402     3.053: 2 WP choices.
WP #1: spg=65, count=1, dof=8, n_wps=9, wyckoff=[['4i', '4e'], ['4i', '4g'], ['8q', '8q', '2d', '2c'], ['4g']]
ID  2-3: * 40  11   65 Cmmm           9.17 4i 4e 4i 4g 8q 8q 2d 2c 4g ,  vol=548.7 Å³ 0.778, -7.313, 0.009, 0.098
ID  3-5: * 40  11   65 Cmmm           9.17 4i 4e 4i 4g 8q 8q 2d 2c 4g ,  vol=548.7 Å³ 0.777, -7.311, 0.001, 0.436
ID  4-6: * 40  11   65 Cmmm           9.17 4i 4e 4i 4g 8q 8q 2d 2c 4g ,  vol=548.7 Å³ 0.891, -8.917, 0.037, 0.088 58.204,  0.646,  6.503, -23.6, 2.4s
ID  5-8: * 40  11   65 Cmmm           9.17 4i 4e 4i 4g 8q 8q 2d 2c 4g ,  vol=548.7 Å³ 0.770, -7.256, 0.018, 0.105
ID  6-9: * 40  11   65 Cmmm           9.17 4i 4e 4i 4g 8q 8q 2d 2c 4g ,  vol=548.7 Å³ 0.915, -8.867, 0.009, 0.063 51.836,  0.719,  5.158, -20.7, 2.3s
ID  7-19: * 40  11   65 Cmmm           9.17 4i 4e 4i 4g 8q 8q 2d 2c 4g ,  vol=548.7 Å³ 0.898, -8.917, 0.038, 0.075 56.726,  0.664,  6.177, -22.9, 2.3s
ID  8-22: * 40  11   65 Cmmm           9.17 4i 4e 4i 4g 8q 8q 2d 2c 4g ,  vol=548.7 Å³ 0.891, -8.917, 0.037, 0.094 58.198,  0.646,  6.502, -23.6, 3.0s
ID  9-26: * 40  11   65 Cmmm           9.17 4i 4e 4i 4g 8q 8q 2d 2c 4g ,  vol=548.7 Å³ 0.912, -8.867, 0.010, 0.074 52.451,  0.713,  5.281, -21.0, 2.3s
ID 10-29: * 40  11   65 Cmmm           9.17 4i 4e 4i 4g 8q 8q 2d 2c 4g ,  vol=548.7 Å³ 0.891, -8.917, 0.038, 0.080 57.983,  0.649,  6.454, -23.5, 3.0s
Early stop triggered after 10 local / 10 global structures; terminating current WP search.
Accepted solution found and structure budget reached (10/10); stopping search.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 6m 44.0s
  2) Structure inference: 7m 04.4s
  Total: 13m 48.5s
Best solution: spg=26, Wr=3.7700, R2=0.9985, Chi2=0.0273, score=-0.0157, E=-9.1503, dE=0.0000, 
Return best result in spg=26.
Best inferred-SG score observed: -0.0157