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Co14Ga3Tb2_160

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCo14Ga3Tb2
Crystal Systemtrigonal
Input SG160
Solved SG166
R20.9972
Chi20.0457
Rwp/Wr5.1361
Statusaccepted
Valid Structures10
Candidates13
Total Time19m 45.6s
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Search Details

Phase 1 SGs133
Phase 2 Pairs7
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
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Phase 1 — rank 79/133: spg=36 | Found 10 cell(s): vol=765.9–1495.9 Å³
Phase 1 — rank 80/133: spg=64 | Found 5 cell(s): vol=1211.9–1329.8 Å³
Phase 1 — rank 81/133: spg=47 | Found 219 cell(s): vol=234.7–1497.8 Å³
Phase 1 — rank 82/133: spg=25 | Found 110 cell(s): vol=234.7–1497.8 Å³
Phase 1 — rank 83/133: spg=16 | Found 37 cell(s): vol=234.7–1497.8 Å³
Phase 1 — rank 84/133: spg=17 | Found 89 cell(s): vol=234.7–1497.8 Å³
Phase 1 — rank 85/133: spg=51 | Found 92 cell(s): vol=302.7–1497.1 Å³
Phase 1 — rank 86/133: spg=28 | Found 92 cell(s): vol=302.7–1497.1 Å³
Phase 1 — rank 87/133: spg=26 | Found 68 cell(s): vol=302.7–1497.1 Å³
Phase 1 — rank 88/133: spg=55 | Found 73 cell(s): vol=765.9–1497.1 Å³
Phase 1 — rank 89/133: spg=32 | Found 73 cell(s): vol=765.9–1497.1 Å³
Phase 1 — rank 90/133: spg=53 | Found 75 cell(s): vol=765.9–1497.1 Å³
Phase 1 — rank 91/133: spg=30 | Found 75 cell(s): vol=765.9–1497.1 Å³
Phase 1 — rank 92/133: spg=59 | Found 98 cell(s): vol=302.7–1497.1 Å³
Phase 1 — rank 93/133: spg=31 | Found 98 cell(s): vol=302.7–1497.1 Å³
Phase 1 — rank 94/133: spg=50 | Found 61 cell(s): vol=765.9–1497.1 Å³
Phase 1 — rank 95/133: spg=18 | Found 71 cell(s): vol=234.7–1497.1 Å³
Phase 1 — rank 96/133: spg=19 | Found 20 cell(s): vol=302.7–1495.9 Å³
Phase 1 — rank 97/133: spg=38 | Found 46 cell(s): vol=765.9–1497.1 Å³
Phase 1 — rank 98/133: spg=65 | Found 36 cell(s): vol=765.9–1495.9 Å³
Phase 1 — rank 99/133: spg=35 | Found 36 cell(s): vol=765.9–1495.9 Å³
Phase 1 — rank 100/133: spg=21 | Found 18 cell(s): vol=765.9–1495.9 Å³
Phase 1 — rank 101/133: spg=20 | Found 14 cell(s): vol=765.9–1495.9 Å³
Phase 1 — rank 102/133: spg=66 | Found 4 cell(s): vol=1326.5–1495.9 Å³
Phase 1 — rank 103/133: spg=37 | Found 4 cell(s): vol=1326.5–1495.9 Å³
Phase 1 — rank 104/133: spg=68 | Found 2 cell(s): vol=1326.5 Å³
Phase 1 — rank 105/133: spg=72 | Found 4 cell(s): vol=1339.9–1485.5 Å³
Phase 1 — rank 106/133: spg=45 | Found 4 cell(s): vol=1339.9–1485.5 Å³
Phase 1 — rank 107/133: spg=39 | Found 22 cell(s): vol=939.8–1487.7 Å³
Phase 1 — rank 108/133: spg=67 | Found 20 cell(s): vol=939.8–1487.7 Å³
Phase 1 — rank 109/133: spg=49 | Found 63 cell(s): vol=468.6–1497.1 Å³
Phase 1 — rank 110/133: spg=27 | Found 32 cell(s): vol=468.6–1497.1 Å³
Phase 1 — rank 111/133: spg=57 | Found 57 cell(s): vol=765.4–1497.1 Å³
Phase 1 — rank 112/133: spg=29 | Found 57 cell(s): vol=765.4–1497.1 Å³
Phase 1 — rank 113/133: spg=54 | Found 46 cell(s): vol=765.4–1497.1 Å³
Phase 1 — rank 114/133: spg=62 | Found 54 cell(s): vol=765.9–1497.1 Å³
Phase 1 — rank 115/133: spg=33 | Found 54 cell(s): vol=765.9–1497.1 Å³
Phase 1 — rank 116/133: spg=52 | Found 44 cell(s): vol=765.9–1497.1 Å³
Phase 1 — rank 117/133: spg=60 | Found 34 cell(s): vol=765.9–1497.1 Å³
Phase 1 — rank 118/133: spg=58 | Found 69 cell(s): vol=765.9–1497.1 Å³
Phase 1 — rank 119/133: spg=34 | Found 69 cell(s): vol=765.9–1497.1 Å³
Phase 1 — rank 120/133: spg=74 | Found 10 cell(s): vol=1332.7–1485.5 Å³
Phase 1 — rank 121/133: spg=46 | Found 10 cell(s): vol=1332.7–1485.5 Å³
Phase 1 — rank 122/133: spg=61 | Found 30 cell(s): vol=765.6–1497.1 Å³
Phase 1 — rank 123/133: spg=56 | Found 29 cell(s): vol=765.9–1497.1 Å³
Phase 1 — rank 124/133: spg=48 | Found 57 cell(s): vol=994.9–1497.1 Å³
Phase 1 — rank 125/133: spg=71 | Found 24 cell(s): vol=1339.9–1485.5 Å³
Phase 1 — rank 126/133: spg=44 | Found 24 cell(s): vol=1339.9–1485.5 Å³
Phase 1 — rank 127/133: spg=24 | Found 4 cell(s): vol=1339.9–1485.5 Å³
Phase 1 — rank 128/133: spg=23 | Found 4 cell(s): vol=1339.9–1485.5 Å³
Phase 1 — rank 129/133: spg=15 | Found 2 cell(s): vol=502.1–681.8 Å³
Phase 1 — rank 130/133: spg=9 | Found 2 cell(s): vol=502.1–681.8 Å³
Phase 1 — rank 131/133: spg=12 | Found 10 cell(s): vol=501.5–1448.0 Å³
Phase 1 — rank 132/133: spg=8 | Found 10 cell(s): vol=501.5–1448.0 Å³
Phase 1 — rank 133/133: spg=5 | Found 10 cell(s): vol=501.5–1448.0 Å³
Phase 2: ranked 7 (cell, SPG) pair(s) from 133 seed SPG candidates. Volume range: 501.5–995.2 Å³ | Total candidates: 13
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     166   753.0       0.0002   52        3        0.018        8.397    12.331
2     1     155   753.0       0.0002   76        3        0.022        8.397    12.331
3     3     12    502.1       0.0001   304       3        0.029        9.545     8.399     6.356    80.230
4     1     160   753.0       0.0002   136       3        0.030        8.397    12.331
5     3     12    502.2       0.0002   400       7        0.058       17.146     8.397     4.771    46.970
6     3     12    501.5       0.0033   336       7        0.173        9.536     8.397     8.563    47.010
7     1     63    995.2       0.0931   210       17       1.095        6.975    21.819     6.539


[Pair 1/7] vol=753.0 Å³, spg=166, dims=   8.397    12.331: 1 WP choices.
WP #1: spg=166, count=6, dof=5, n_wps=5, wyckoff=[['18h', '18f', '6c'], ['9d'], ['6c']]
ID  1-3: * 57   7  166 R-3m           8.94 18h 18f 6c 9d 6c ,  vol=753.0 Å³ 0.991, -6.350, 0.003, 0.085  5.137,  0.997,  0.046, -0.6, 10.7s [best-energy-ok]
ID  2-4: * 57   7  166 R-3m           8.94 18h 18f 6c 9d 6c ,  vol=753.0 Å³ 0.829, -5.977, 0.043, 0.077 67.876,  0.519,  7.987, -28.0, 8.1s
ID  3-15: * 57   7  166 R-3m           8.94 18h 18f 6c 9d 6c ,  vol=753.0 Å³ 0.830, -5.977, 0.044, 0.085 67.391,  0.526,  7.873, -27.7, 4.2s
ID  4-22: * 57   7  166 R-3m           8.94 18h 18f 6c 9d 6c ,  vol=753.0 Å³ 0.991, -6.350, 0.002, 0.091  5.148,  0.997,  0.046, -0.6, 2.8s
ID  5-23: * 57   7  166 R-3m           8.94 18h 18f 6c 9d 6c ,  vol=753.0 Å³ 0.833, -5.977, 0.044, 0.075 66.844,  0.534,  7.746, -27.5, 10.1s
ID  6-29: * 57   7  166 R-3m           8.94 18h 18f 6c 9d 6c ,  vol=753.0 Å³ 0.852, -5.974, 0.039, 0.443 64.848,  0.561,  7.290, -26.6, 5.0s
ID  7-40: * 57   7  166 R-3m           8.94 18h 18f 6c 9d 6c ,  vol=753.0 Å³ 0.991, -6.350, 0.000, 0.077  5.142,  0.997,  0.046, -0.6, 2.6s
ID  8-47: * 57   7  166 R-3m           8.94 18h 18f 6c 9d 6c ,  vol=753.0 Å³ 0.991, -6.350, 0.002, 0.085  5.136,  0.997,  0.046, -0.6, 2.7s [best-energy-ok]
Metrics: Wr=5.1361, R2=0.9972, Chi2=0.0457, score=-0.5677, accepted=True, E=-6.3496, dE=0.0001

Final refinement results: Wr=5.1361, R2=0.9972, Chi2=0.0457
Best structure saved to 0510/cifs/Match_Co14Ga3Tb2_166.cif
Accepted solution: spg=166, Wr=5.1361, R2=0.9972, Chi2=0.0457, score=-0.5677, E=-6.3496, dE=0.0001, 
Good fit found for spg=166, but skipping early stop because only 8 structures have been explored 

[Pair 2/7] vol=753.0 Å³, spg=155, dims=   8.397    12.331: 1 WP choices.
WP #1: spg=155, count=1, dof=8, n_wps=6, wyckoff=[['18f', '9e', '9d', '6c'], ['9d'], ['6c']]
ID  9-17: * 57  10  155 R32            8.94 18f 9e 9d 6c 9d 6c ,  vol=753.0 Å³ 0.736, -6.044, 0.089, 0.088 81.392,  0.309, 11.485, -34.4, 1.7s
ID 10-20: * 57  10  155 R32            8.94 18f 9e 9d 6c 9d 6c ,  vol=753.0 Å³ 0.781, -5.677, 0.124, 0.083 88.466,  0.184, 13.568, -37.8, 1.5s
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: 13m 14.2s
  2) Structure inference: 6m 31.4s
  Total: 19m 45.6s
Best solution: spg=166, Wr=5.1361, R2=0.9972, Chi2=0.0457, score=-0.5677, E=-6.3496, dE=0.0001, 
Return best result in spg=166.
Best inferred-SG score observed: -0.5677