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CsHO2S_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCsHO2S
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9928
Chi20.1191
Rwp/Wr8.1308
Statusaccepted
Valid Structures232
Candidates20
Total Time19h 40m 57.2s
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Search Details

Phase 1 SGs3
Phase 2 Pairs2
Refined Structures73
Refine Failures131
Reached maximum structure limit and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 180-491: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.924, -4.699, 0.016, 0.088 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 181-494: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.854, -4.037, 0.021, 0.093 [refine-failed]
ID 182-495: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.871, -4.241, 0.024, 0.090 75.060,  0.384, 10.151, -31.5, 29.4s
  Refinement failed; continuing search without refined metrics.
ID 183-497: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.785, -3.971, 0.007, 0.083 [refine-failed]
ID 184-505: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.871, -4.059, 0.007, 0.089 87.267,  0.167, 13.721, -37.4, 40.3s
  Refinement failed; continuing search without refined metrics.
ID 185-506: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.827, -4.323, 0.008, 0.111 [refine-failed]
ID 186-509: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.928, -4.582, 0.002, 0.090 59.472,  0.613,  6.373, -24.1, 22.8s
  Refinement failed; continuing search without refined metrics.
ID 187-510: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.892, -4.038, 0.016, 0.076 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 188-516: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.850, -4.120, 0.015, 0.084 [refine-failed]
ID 189-518: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.755, -4.077, 0.014, 0.082
  Refinement failed; continuing search without refined metrics.
ID 190-526: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.886, -4.082, 0.007, 0.075 [refine-failed]
ID 191-529: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.779, -4.410, 0.014, 0.094 84.523,  0.218, 12.872, -36.1, 57.8s
  Refinement failed; continuing search without refined metrics.
ID 192-530: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.797, -4.606, 0.016, 0.086 [refine-failed]
ID 193-532: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.811, -4.042, 0.012, 0.110 83.356,  0.240, 12.519, -35.5, 30.1s
ID 194-540: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.841, -4.249, 0.012, 0.087 77.553,  0.342, 10.837, -32.7, 47.3s
ID 195-543: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.839, -4.298, 0.011, 0.065 75.888,  0.370, 10.376, -31.9, 13.4s
ID 196-544: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.945, -4.782, 0.012, 0.284  8.131,  0.993,  0.119, -1.8, 24.1s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 197-548: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.811, -4.096, 0.018, 0.089 [refine-failed]
ID 198-553: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.720, -4.185, 0.014, 0.052
  Refinement failed; continuing search without refined metrics.
ID 199-555: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.729, -4.490, 0.015, 0.085 [refine-failed]
ID 200-558: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.835, -4.671, 0.017, 0.164 89.195,  0.130, 14.335, -38.4, 29.5s
ID 201-559: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.759, -4.242, 0.006, 0.085
  Refinement failed; continuing search without refined metrics.
ID 202-561: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.845, -4.047, 0.015, 0.067 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 203-565: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.870, -4.286, 0.017, 0.091 [refine-failed]
ID 204-566: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.779, -4.103, 0.026, 0.080
  Refinement failed; continuing search without refined metrics.
ID 205-567: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.889, -4.879, 0.017, 0.090 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 206-569: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.815, -3.762, 0.023, 0.089 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 207-571: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.784, -4.534, 0.025, 0.084 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 208-572: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.864, -4.060, 0.013, 0.069 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 209-579: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.858, -4.225, 0.016, 0.098 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 210-581: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.899, -4.755, 0.019, 0.214 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 211-582: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.835, -4.231, 0.030, 0.178 [refine-failed]
ID 212-583: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.868, -4.606, 0.017, 0.081 85.504,  0.200, 13.173, -36.5, 56.0s
  Refinement failed; continuing search without refined metrics.
ID 213-585: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.857, -3.833, 0.025, 0.078 [refine-failed]
ID 214-587: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.833, -4.389, 0.023, 0.088 80.911,  0.284, 11.796, -34.3, 26.9s
ID 215-590: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.773, -4.358, 0.027, 0.242
ID 216-591: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.890, -4.212, 0.023, 0.096 85.292,  0.204, 13.107, -36.4, 12.3s
  Refinement failed; continuing search without refined metrics.
ID 217-594: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.834, -4.614, 0.015, 0.059 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 218-596: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.880, -4.561, 0.021, 0.095 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 219-598: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.865, -4.067, 0.019, 0.067 [refine-failed]
ID 220-600: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.745, -4.289, 0.019, 0.190
  Refinement failed; continuing search without refined metrics.
ID 221-601: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.848, -4.363, 0.008, 0.080 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 222-603: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.890, -4.430, 0.025, 0.086 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 223-607: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.831, -4.191, 0.029, 0.094 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 224-608: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.884, -3.751, 0.027, 0.088 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 225-609: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.810, -4.738, 0.022, 0.182 [refine-failed]
ID 226-611: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.859, -4.151, 0.019, 0.074 73.753,  0.405,  9.801, -30.9, 43.1s
ID 227-613: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.772, -4.258, 0.017, 0.078
  Refinement failed; continuing search without refined metrics.
ID 228-622: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.893, -4.138, 0.016, 0.091 [refine-failed]
ID 229-623: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.830, -4.225, 0.021, 0.221 82.784,  0.250, 12.348, -35.2, 56.6s
ID 230-628: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.786, -4.428, 0.005, 0.085 89.561,  0.122, 14.453, -38.5, 19.3s
  Refinement failed; continuing search without refined metrics.
ID 231-630: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.823, -4.286, 0.020, 0.078 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 232-635: * 40  23   12 C2/m           3.29 4i 4i 4i 4i 8j 4i 4i 4i 4i ,  vol=798.7 Å³ 0.894, -4.909, 0.015, 0.127 [refine-failed]
Metrics: Wr=8.1308, R2=0.9928, Chi2=0.1191, score=-1.7870, accepted=True, E=-4.7819, dE=0.1269
Early stop: excellent solution found.

Final refinement results: Wr=8.1308, R2=0.9928, Chi2=0.1191
Best structure saved to 0518/cifs/Match_CsHO2S_12.cif
Accepted solution: spg=12, Wr=8.1308, R2=0.9928, Chi2=0.1191, score=-1.7870, E=-4.7819, dE=0.1269, 
Good fit found for spg=12, but skipping quality-based early stop because dE_global=0.1269 exceeds 0.1000 eV/atom; search may still stop via the structure-budget criterion.
Accepted solution found and structure budget reached (232/10); stopping search.
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 6m 20.4s
  2) Structure inference: 19h 34m 36.8s
  Total: 19h 40m 57.2s
Best solution: spg=12, Wr=8.1308, R2=0.9928, Chi2=0.1191, score=-1.7870, E=-4.7819, dE=0.1269, 
Return best result in spg=12.
Best inferred-SG score observed: -1.7870