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BrCuH6N2_15
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBrCuH6N2
Crystal Systemmonoclinic
Input SG15
Solved SG15
R20.9981
Chi20.0363
Rwp/Wr4.154
Statusaccepted
Valid Structures274
Candidates36
Total Time6h 14m 23.0s
Search Details
Phase 1 SGs22
Phase 2 Pairs8
Refined Structures19
Refine Failures24
Reached maximum structure limit and Stop further generation.
Log Preview
ID 207-3: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.645, -3.947, 0.006, 0.092 Refinement failed; continuing search without refined metrics. ID 208-5: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.865, -4.110, 0.016, 0.092 [refine-failed] ID 209-10: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.841, -3.909, 0.020, 0.076 59.779, 0.598, 7.513, -24.5, 31.9s Refinement failed; continuing search without refined metrics. ID 210-11: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.793, -4.094, 0.018, 0.095 [refine-failed] Refinement failed; continuing search without refined metrics. ID 211-12: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.823, -3.959, 0.023, 0.114 [refine-failed] ID 212-14: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.757, -4.056, 0.024, 0.044 ID 213-17: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.455, -4.226, 0.029, 0.088 ID 214-18: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.653, -4.303, 0.003, 0.070 Refinement failed; continuing search without refined metrics. ID 215-20: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.913, -4.258, 0.025, 0.086 [refine-failed] Refinement failed; continuing search without refined metrics. ID 216-21: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.930, -4.090, 0.022, 0.161 [refine-failed] ID 217-22: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.499, -3.859, 0.009, 0.097 Refinement failed; continuing search without refined metrics. ID 218-25: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.843, -4.097, 0.012, 0.077 [refine-failed] Refinement failed; continuing search without refined metrics. ID 219-27: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.913, -4.199, 0.010, 0.088 [refine-failed] Refinement failed; continuing search without refined metrics. ID 220-28: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.814, -3.882, 0.019, 0.089 [refine-failed] ID 221-30: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.663, -4.055, 0.011, 0.481 ID 222-31: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.622, -4.121, 0.016, 0.112 Refinement failed; continuing search without refined metrics. ID 223-33: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.892, -4.069, 0.001, 0.053 [refine-failed] ID 224-34: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.462, -3.890, 0.026, 0.478 ID 225-36: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.763, -3.890, 0.001, 0.101 Refinement failed; continuing search without refined metrics. ID 226-37: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.792, -4.163, 0.001, 0.075 [refine-failed] ID 227-38: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.821, -3.839, 0.006, 0.061 57.963, 0.622, 7.064, -23.7, 20.3s ID 228-39: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.461, -3.809, 0.021, 0.084 ID 229-40: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.734, -4.345, 0.004, 0.166 76.074, 0.348, 12.167, -32.3, 43.4s ID 230-41: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.493, -4.199, 0.035, 0.082 ID 231-42: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.508, -3.890, 0.012, 0.077 ID 232-46: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.559, -3.472, 0.016, 0.066 ID 233-47: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.597, -4.436, 0.044, 0.292 ID 234-49: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.471, -3.782, 0.049, 0.053 ID 235-50: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.478, -4.224, 0.011, 0.070 ID 236-52: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.973, -4.660, 0.006, 0.073 4.155, 0.998, 0.036, -0.2, 7.9s [best-energy-ok] ID 237-53: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.818, -3.840, 0.006, 0.072 58.122, 0.620, 7.102, -23.7, 10.4s ID 238-55: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.808, -4.355, 0.007, 0.082 65.697, 0.514, 9.074, -27.3, 14.5s ID 239-56: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.597, -4.220, 0.002, 0.257 ID 240-57: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.504, -3.836, 0.019, 0.112 ID 241-59: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.564, -3.839, 0.012, 0.086 Refinement failed; continuing search without refined metrics. ID 242-60: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.881, -4.219, 0.060, 0.079 [refine-failed] ID 243-61: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.829, -4.065, 0.017, 0.073 57.772, 0.624, 7.017, -23.6, 42.2s ID 244-63: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.644, -4.275, 0.014, 0.122 ID 245-65: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.505, -4.205, 0.031, 0.092 ID 246-66: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.541, -4.435, 0.023, 0.079 ID 247-67: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.700, -3.924, 0.030, 0.349 ID 248-68: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.670, -3.896, 0.006, 0.203 Refinement failed; continuing search without refined metrics. ID 249-69: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.909, -4.258, 0.037, 0.047 [refine-failed] Refinement failed; continuing search without refined metrics. ID 250-70: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.894, -3.726, 0.039, 0.149 [refine-failed] ID 251-71: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.558, -3.846, 0.045, 0.195 ID 252-72: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.953, -4.186, 0.007, 0.089 4.204, 0.998, 0.037, -0.2, 49.7s ID 253-73: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.644, -4.056, 0.013, 0.090 ID 254-74: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.602, -4.464, 0.039, 0.097 ID 255-75: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.646, -4.292, 0.007, 0.112 ID 256-76: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.972, -4.661, 0.001, 0.050 4.154, 0.998, 0.036, -0.2, 6.4s [best-energy-ok] ID 257-80: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.515, -3.846, 0.005, 0.126 ID 258-82: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.653, -4.024, 0.027, 0.085 Refinement failed; continuing search without refined metrics. ID 259-83: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.906, -3.879, 0.014, 0.118 [refine-failed] ID 260-85: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.603, -3.982, 0.014, 0.154 Refinement failed; continuing search without refined metrics. ID 261-86: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.911, -4.209, 0.010, 0.069 [refine-failed] ID 262-87: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.477, -4.224, 0.010, 0.069 ID 263-88: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.473, -3.661, 0.072, 0.098 Refinement failed; continuing search without refined metrics. ID 264-89: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.899, -4.086, 0.021, 0.070 [refine-failed] ID 265-90: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.649, -4.142, 0.050, 0.068 ID 266-91: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.964, -4.617, 0.005, 0.224 4.154, 0.998, 0.036, -0.2, 15.8s [best-energy-ok] ID 267-94: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.967, -4.657, 0.007, 0.099 4.155, 0.998, 0.036, -0.2, 9.2s ID 268-95: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.613, -4.177, 0.030, 0.333 ID 269-96: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.521, -4.032, 0.023, 0.070 ID 270-97: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.666, -3.985, 0.023, 0.046 ID 271-98: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.448, -4.039, 0.020, 0.080 ID 272-100: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.923, -4.263, 0.016, 0.218 53.096, 0.683, 5.927, -21.4, 58.4s Refinement failed; continuing search without refined metrics. ID 273-101: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.943, -4.093, 0.013, 0.077 [refine-failed] ID 274-102: * 40 17 15 C2/c 2.60 4e 4b 8f 8f 8f 8f , vol=454.0 ų 0.596, -4.207, 0.009, 0.083 Metrics: Wr=4.1540, R2=0.9981, Chi2=0.0363, score=-0.1718, accepted=True, E=-4.6166, dE=0.0439 Early stop: excellent solution found. Final refinement results: Wr=4.1540, R2=0.9981, Chi2=0.0363 Best structure saved to 0518/cifs/Match_BrCuH6N2_15.cif Accepted solution: spg=15, Wr=4.1540, R2=0.9981, Chi2=0.0363, score=-0.1718, E=-4.6166, dE=0.0439, Good fit found early: spg=15, R2=0.9981, Chi2=0.0363, dE_global=0.0439. Stopping search after pair 1/8 and 4 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 33.3s 2) Structure inference: 6h 3m 49.7s Total: 6h 14m 23.0s Best solution: spg=15, Wr=4.1540, R2=0.9981, Chi2=0.0363, score=-0.1718, E=-4.6166, dE=0.0439, Return best result in spg=15. Best inferred-SG score observed: -0.1718