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B2FeRh4RuSc2_127

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB2FeRh4RuSc2
Crystal Systemtetragonal
Input SG127
Solved SG127
R20.9988
Chi20.0285
Rwp/Wr3.4423
Statusaccepted
Valid Structures17
Candidates17
Total Time15m 31.9s
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Search Details

Phase 1 SGs129
Phase 2 Pairs7
Refined Structures17
Refine Failures0
Reached maximum structure limit and Stop further generation.
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Phase 1 — rank 78/129: spg=32 | Found 28 cell(s): vol=266.4–1424.8 Å³
Phase 1 — rank 79/129: spg=53 | Found 25 cell(s): vol=532.4–1500.0 Å³
Phase 1 — rank 80/129: spg=30 | Found 25 cell(s): vol=532.4–1500.0 Å³
Phase 1 — rank 81/129: spg=50 | Found 16 cell(s): vol=532.8–1500.0 Å³
Phase 1 — rank 82/129: spg=38 | Found 11 cell(s): vol=532.8–1423.7 Å³
Phase 1 — rank 83/129: spg=65 | Found 11 cell(s): vol=532.8–1423.7 Å³
Phase 1 — rank 84/129: spg=35 | Found 11 cell(s): vol=532.8–1423.7 Å³
Phase 1 — rank 85/129: spg=21 | Found 7 cell(s): vol=532.8–1423.7 Å³
Phase 1 — rank 86/129: spg=72 | Found 3 cell(s): vol=1065.6–1500.0 Å³
Phase 1 — rank 87/129: spg=66 | Found 1 cell(s): vol=1065.6 Å³
Phase 1 — rank 88/129: spg=45 | Found 3 cell(s): vol=1065.6–1500.0 Å³
Phase 1 — rank 89/129: spg=37 | Found 1 cell(s): vol=1065.6 Å³
Phase 1 — rank 90/129: spg=41 | Found 4 cell(s): vol=1064.8–1424.8 Å³
Phase 1 — rank 91/129: spg=64 | Found 4 cell(s): vol=1064.8–1424.8 Å³
Phase 1 — rank 92/129: spg=40 | Found 6 cell(s): vol=1064.8–1424.8 Å³
Phase 1 — rank 93/129: spg=63 | Found 6 cell(s): vol=1064.8–1424.8 Å³
Phase 1 — rank 94/129: spg=36 | Found 6 cell(s): vol=1064.8–1424.8 Å³
Phase 1 — rank 95/129: spg=57 | Found 23 cell(s): vol=532.4–1424.8 Å³
Phase 1 — rank 96/129: spg=29 | Found 23 cell(s): vol=532.4–1424.8 Å³
Phase 1 — rank 97/129: spg=74 | Found 10 cell(s): vol=1065.6–1500.0 Å³
Phase 1 — rank 98/129: spg=46 | Found 10 cell(s): vol=1065.6–1500.0 Å³
Phase 1 — rank 99/129: spg=19 | Found 10 cell(s): vol=532.4–1500.0 Å³
Phase 1 — rank 100/129: spg=58 | Found 37 cell(s): vol=532.4–1500.0 Å³
Phase 1 — rank 101/129: spg=49 | Found 27 cell(s): vol=532.4–1424.8 Å³
Phase 1 — rank 102/129: spg=34 | Found 37 cell(s): vol=532.4–1500.0 Å³
Phase 1 — rank 103/129: spg=27 | Found 15 cell(s): vol=532.4–1424.8 Å³
Phase 1 — rank 104/129: spg=62 | Found 23 cell(s): vol=532.4–1500.0 Å³
Phase 1 — rank 105/129: spg=33 | Found 23 cell(s): vol=532.4–1500.0 Å³
Phase 1 — rank 106/129: spg=48 | Found 24 cell(s): vol=1065.6–1500.0 Å³
Phase 1 — rank 107/129: spg=52 | Found 14 cell(s): vol=1064.8–1500.0 Å³
Phase 1 — rank 108/129: spg=60 | Found 12 cell(s): vol=1064.8–1500.0 Å³
Phase 1 — rank 109/129: spg=71 | Found 24 cell(s): vol=1065.6–1500.0 Å³
Phase 1 — rank 110/129: spg=44 | Found 24 cell(s): vol=1065.6–1500.0 Å³
Phase 1 — rank 111/129: spg=24 | Found 5 cell(s): vol=1065.6–1500.0 Å³
Phase 1 — rank 112/129: spg=23 | Found 5 cell(s): vol=1065.6–1500.0 Å³
Phase 1 — rank 113/129: spg=56 | Found 11 cell(s): vol=1064.8–1500.0 Å³
Phase 1 — rank 114/129: spg=20 | Found 5 cell(s): vol=1064.8–1423.7 Å³
Phase 1 — rank 115/129: spg=54 | Found 16 cell(s): vol=532.4–1500.0 Å³
Phase 1 — rank 116/129: spg=61 | Found 12 cell(s): vol=1064.8–1424.8 Å³
Phase 1 — rank 117/129: spg=15 | Found 3 cell(s): vol=957.8–1422.4 Å³
Phase 1 — rank 118/129: spg=9 | Found 3 cell(s): vol=957.8–1422.4 Å³
Phase 1 — rank 119/129: spg=12 | Found 15 cell(s): vol=534.0–1422.4 Å³
Phase 1 — rank 120/129: spg=8 | Found 15 cell(s): vol=534.0–1422.4 Å³
Phase 1 — rank 121/129: spg=5 | Found 15 cell(s): vol=534.0–1422.4 Å³
Phase 1 — rank 122/129: spg=13 | Found 4 cell(s): vol=266.0–570.6 Å³
Phase 1 — rank 123/129: spg=7 | Found 4 cell(s): vol=266.0–570.6 Å³
Phase 1 — rank 124/129: spg=10 | Found 4 cell(s): vol=266.0–574.6 Å³
Phase 1 — rank 125/129: spg=6 | Found 4 cell(s): vol=266.0–574.6 Å³
Phase 1 — rank 126/129: spg=3 | Found 4 cell(s): vol=266.0–574.6 Å³
Phase 1 — rank 127/129: spg=11 | Found 3 cell(s): vol=565.0–574.6 Å³
Phase 1 — rank 128/129: spg=4 | Found 3 cell(s): vol=565.0–574.6 Å³
Phase 1 — rank 129/129: spg=14 | Found 3 cell(s): vol=565.0–570.6 Å³
Phase 2: ranked 7 (cell, SPG) pair(s) from 129 seed SPG candidates. Volume range: 266.0–532.8 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     2     127   266.4       0.0002   72        11       0.020        9.370     3.034
2     2     55    532.8       0.0001   336       12       0.045       13.255    13.251     3.033
3     2     10    266.0       0.0005   352       15       0.076        9.357     3.034    13.241    45.050
4     2     55    532.4       0.0003   264       30       0.099        9.364     9.371     6.068
5     2     55    532.4       0.0003   348       27       0.108       18.727     9.371     3.034
6     2     55    532.4       0.0003   348       27       0.108        9.371    18.727     3.034
7     5     62    532.4       0.0003   768       30       0.168        9.364     6.068     9.371


[Pair 1/7] vol=266.4 Å³, spg=127, dims=   9.370     3.034: 2 WP choices.
WP #1: spg=127, count=2, dof=4, n_wps=5, wyckoff=[['4g'], ['2a'], ['8j'], ['2c'], ['4g']]
ID  1-1: * 20   6  127 P4/mbm         8.48 4g 2a 8j 2c 4g ,  vol=266.4 Å³ 0.992, -8.014, 0.004, 0.067  3.445,  0.999,  0.029, 0.1, 12.4s [best-energy-ok]
ID  2-3: * 20   6  127 P4/mbm         8.48 4g 2a 8j 2c 4g ,  vol=266.4 Å³ 0.991, -8.014, 0.003, 0.067  3.443,  0.999,  0.028, 0.1, 2.2s [best-energy-ok]
ID  3-4: * 20   6  127 P4/mbm         8.48 4g 2a 8j 2c 4g ,  vol=266.4 Å³ 0.991, -8.014, 0.004, 0.090  3.443,  0.999,  0.028, 0.1, 2.5s [best-energy-ok]
ID  4-5: * 20   6  127 P4/mbm         8.48 4g 2a 8j 2c 4g ,  vol=266.4 Å³ 0.990, -8.014, 0.005, 0.051  3.444,  0.999,  0.028, 0.1, 2.3s
ID  5-10: * 20   6  127 P4/mbm         8.48 4g 2a 8j 2c 4g ,  vol=266.4 Å³ 0.992, -8.014, 0.005, 0.072  3.443,  0.999,  0.028, 0.1, 2.5s [best-energy-ok]
ID  6-11: * 20   6  127 P4/mbm         8.48 4g 2a 8j 2c 4g ,  vol=266.4 Å³ 0.991, -8.014, 0.005, 0.082  3.443,  0.999,  0.028, 0.1, 2.7s [best-energy-ok]
ID  7-12: * 20   6  127 P4/mbm         8.48 4g 2a 8j 2c 4g ,  vol=266.4 Å³ 0.991, -8.014, 0.004, 0.040  3.444,  0.999,  0.028, 0.1, 2.4s
ID  8-13: * 20   6  127 P4/mbm         8.48 4g 2a 8j 2c 4g ,  vol=266.4 Å³ 0.989, -8.014, 0.005, 0.077  3.444,  0.999,  0.029, 0.1, 2.4s
ID  9-14: * 20   6  127 P4/mbm         8.48 4g 2a 8j 2c 4g ,  vol=266.4 Å³ 0.991, -8.014, 0.003, 0.067  3.442,  0.999,  0.028, 0.1, 2.6s [best-energy-ok]
ID 10-15: * 20   6  127 P4/mbm         8.48 4g 2a 8j 2c 4g ,  vol=266.4 Å³ 0.991, -8.014, 0.004, 0.074  3.442,  0.999,  0.028, 0.1, 2.5s [best-energy-ok]
ID 11-17: * 20   6  127 P4/mbm         8.48 4g 2a 8j 2c 4g ,  vol=266.4 Å³ 0.991, -8.014, 0.003, 0.074  3.443,  0.999,  0.028, 0.1, 2.3s
ID 12-19: * 20   6  127 P4/mbm         8.48 4g 2a 8j 2c 4g ,  vol=266.4 Å³ 0.992, -8.014, 0.003, 0.070  3.442,  0.999,  0.028, 0.1, 2.3s
ID 13-22: * 20   6  127 P4/mbm         8.48 4g 2a 8j 2c 4g ,  vol=266.4 Å³ 0.992, -8.014, 0.003, 0.071  3.443,  0.999,  0.028, 0.1, 2.4s
ID 14-24: * 20   6  127 P4/mbm         8.48 4g 2a 8j 2c 4g ,  vol=266.4 Å³ 0.992, -8.014, 0.003, 0.057  3.443,  0.999,  0.028, 0.1, 2.3s
ID 15-27: * 20   6  127 P4/mbm         8.48 4g 2a 8j 2c 4g ,  vol=266.4 Å³ 0.992, -8.014, 0.003, 0.129  3.443,  0.999,  0.028, 0.1, 2.3s
ID 16-33: * 20   6  127 P4/mbm         8.48 4g 2a 8j 2c 4g ,  vol=266.4 Å³ 0.991, -8.014, 0.005, 0.064  3.443,  0.999,  0.028, 0.1, 2.2s
ID 17-36: * 20   6  127 P4/mbm         8.48 4g 2a 8j 2c 4g ,  vol=266.4 Å³ 0.991, -8.014, 0.005, 0.059  3.443,  0.999,  0.028, 0.1, 2.4s
Metrics: Wr=3.4423, R2=0.9988, Chi2=0.0285, score=0.1155, accepted=True, E=-8.0140, dE=0.0004
Early stop: excellent solution found.

Final refinement results: Wr=3.4423, R2=0.9988, Chi2=0.0285
Best structure saved to 0510/cifs/Match_B2FeRh4RuSc2_127.cif
Accepted solution: spg=127, Wr=3.4423, R2=0.9988, Chi2=0.0285, score=0.1155, E=-8.0140, dE=0.0004, 
Good fit found early: spg=127, R2=0.9988, Chi2=0.0285, dE_global=0.0004. Stopping search after pair 1/7 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 12m 10.1s
  2) Structure inference: 3m 21.8s
  Total: 15m 31.9s
Best solution: spg=127, Wr=3.4423, R2=0.9988, Chi2=0.0285, score=0.1155, E=-8.0140, dE=0.0004, 
Return best result in spg=127.
Best inferred-SG score observed: 0.1155