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Cr7Se8_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCr7Se8
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9988
Chi20.0271
Rwp/Wr3.3163
Statusaccepted
Valid Structures97
Candidates5
Total Time1h 48m 11.0s
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Search Details

Phase 1 SGs5
Phase 2 Pairs4
Refined Structures27
Refine Failures51
Reached maximum structure limit and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 43-133: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.850, -5.969, 0.043, 0.046 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 44-134: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.978, -6.614, 0.011, 0.090 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 45-140: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.968, -6.704, 0.008, 0.055 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 46-141: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.969, -6.704, 0.009, 0.060 [refine-failed]
ID 47-151: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.518, -6.249, 0.027, 0.056
ID 48-154: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.992, -6.769, 0.003, 0.090  7.889,  0.993,  0.154, -1.7, 29.3s
ID 49-158: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.648, -5.981, 0.041, 0.074
ID 50-159: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.992, -6.762, 0.004, 0.399  3.317,  0.999,  0.027, 0.2, 13.4s
  Refinement failed; continuing search without refined metrics.
ID 51-164: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.958, -6.643, 0.001, 0.075 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 52-166: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.978, -6.613, 0.012, 0.074 [refine-failed]
ID 53-168: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.992, -6.770, 0.004, 0.074  3.317,  0.999,  0.027, 0.2, 24.2s
ID 54-169: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.634, -6.452, 0.009, 0.079
  Refinement failed; continuing search without refined metrics.
ID 55-171: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.968, -6.704, 0.008, 0.079 [refine-failed]
ID 56-172: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.624, -6.122, 0.047, 0.091
ID 57-181: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.742, -6.050, 0.020, 0.089
ID 58-185: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.992, -6.770, 0.003, 0.057  3.316,  0.999,  0.027, 0.2, 24.2s
  Refinement failed; continuing search without refined metrics.
ID 59-187: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.953, -6.639, 0.007, 0.096 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 60-190: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.974, -6.606, 0.004, 0.092 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 61-191: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.966, -6.710, 0.008, 0.090 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 62-193: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.967, -6.710, 0.008, 0.083 [refine-failed]
ID 63-195: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.546, -6.173, 0.039, 0.082
  Refinement failed; continuing search without refined metrics.
ID 64-196: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.976, -6.651, 0.011, 0.056 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 65-199: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.968, -6.704, 0.008, 0.076 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 66-201: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.976, -6.651, 0.011, 0.049 [refine-failed]
ID 67-203: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.992, -6.769, 0.003, 0.065  7.889,  0.993,  0.154, -1.7, 27.1s
  Refinement failed; continuing search without refined metrics.
ID 68-208: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.967, -6.710, 0.009, 0.094 [refine-failed]
ID 69-209: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.634, -6.451, 0.009, 0.089
ID 70-210: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.992, -6.769, 0.003, 0.082  7.889,  0.993,  0.154, -1.7, 28.0s
ID 71-214: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.992, -6.770, 0.004, 0.084  3.316,  0.999,  0.027, 0.2, 15.2s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 72-215: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.968, -6.710, 0.009, 0.083 [refine-failed]
ID 73-218: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.992, -6.769, 0.002, 0.091  7.889,  0.993,  0.154, -1.7, 25.9s
ID 74-228: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.885, -6.573, 0.017, 0.098 63.817,  0.573, 10.053, -26.7, 11.7s
ID 75-229: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.524, -5.827, 0.062, 0.083
  Refinement failed; continuing search without refined metrics.
ID 76-232: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.969, -6.703, 0.009, 0.087 [refine-failed]
ID 77-233: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.992, -6.765, 0.002, 0.183  7.889,  0.993,  0.154, -1.7, 27.6s
  Refinement failed; continuing search without refined metrics.
ID 78-235: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.968, -6.704, 0.008, 0.074 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 79-236: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.968, -6.703, 0.009, 0.098 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 80-237: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.978, -6.614, 0.011, 0.056 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 81-238: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.976, -6.651, 0.011, 0.075 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 82-243: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.969, -6.703, 0.008, 0.079 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 83-245: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.976, -6.642, 0.014, 0.082 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 84-248: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.968, -6.704, 0.009, 0.078 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 85-254: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.978, -6.612, 0.011, 0.085 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 86-256: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.966, -6.710, 0.009, 0.073 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 87-258: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.968, -6.710, 0.009, 0.086 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 88-260: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.976, -6.651, 0.011, 0.036 [refine-failed]
ID 89-262: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.992, -6.770, 0.003, 0.087  3.317,  0.999,  0.027, 0.2, 23.3s
ID 90-264: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.694, -6.274, 0.022, 0.083
ID 91-265: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.992, -6.769, 0.002, 0.083  7.889,  0.993,  0.154, -1.7, 20.4s
ID 92-266: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.992, -6.770, 0.003, 0.083  3.316,  0.999,  0.027, 0.2, 15.2s
ID 93-267: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.690, -6.274, 0.023, 0.080
  Refinement failed; continuing search without refined metrics.
ID 94-269: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.975, -6.650, 0.011, 0.291 [refine-failed]
ID 95-275: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.992, -6.770, 0.003, 0.075  3.317,  0.999,  0.027, 0.2, 22.5s
  Refinement failed; continuing search without refined metrics.
ID 96-276: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.967, -6.703, 0.008, 0.086 [refine-failed]
ID 97-279: * 30  14   12 C2/m           5.60 4i 4h 4f 2b 8j 4i 4i ,  vol=590.0 Å³ 0.992, -6.770, 0.003, 0.081  3.316,  0.999,  0.027, 0.2, 24.2s
Metrics: Wr=3.3163, R2=0.9988, Chi2=0.0271, score=0.1663, accepted=True, E=-6.7698, dE=0.0003
Early stop: excellent solution found.

Final refinement results: Wr=3.3163, R2=0.9988, Chi2=0.0271
Best structure saved to 0518/cifs/Match_Cr7Se8_12.cif
Accepted solution: spg=12, Wr=3.3163, R2=0.9988, Chi2=0.0271, score=0.1663, E=-6.7698, dE=0.0003, 
Good fit found early: spg=12, R2=0.9988, Chi2=0.0271, dE_global=0.0003. Stopping search after pair 2/4 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 6m 11.4s
  2) Structure inference: 1h 41m 59.6s
  Total: 1h 48m 11.0s
Best solution: spg=12, Wr=3.3163, R2=0.9988, Chi2=0.0271, score=0.1663, E=-6.7698, dE=0.0003, 
Return best result in spg=12.
Best inferred-SG score observed: 0.1663