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Bi3Ca2O8_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBi3Ca2O8
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9984
Chi20.0233
Rwp/Wr3.8462
Statusaccepted
Valid Structures418
Candidates18
Total Time5h 27m 14.7s
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Search Details

Phase 1 SGs3
Phase 2 Pairs6
Refined Structures229
Refine Failures69
Reached maximum structure limit and Stop further generation.
Log Preview

ID 347-121: * 26  22    5 C2             6.36 4c 2a 2b 2a 4c 4c 4c 4c ,  vol=436.0 Å³ 0.694, -5.735, 0.026, 0.047
ID 348-123: * 26  22    5 C2             6.36 4c 2a 2b 2a 4c 4c 4c 4c ,  vol=436.0 Å³ 0.740, -5.836, 0.020, 0.077 85.199,  0.231, 11.444, -36.0, 46.1s
ID 349-126: * 26  22    5 C2             6.36 4c 2a 2b 2a 4c 4c 4c 4c ,  vol=436.0 Å³ 0.712, -5.476, 0.006, 0.066 85.609,  0.224, 11.554, -36.2, 47.0s
ID 350-127: * 26  22    5 C2             6.36 4c 2a 2b 2a 4c 4c 4c 4c ,  vol=436.0 Å³ 0.740, -5.836, 0.019, 0.086 84.967,  0.235, 11.381, -35.9, 49.5s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 351-128: * 26  22    5 C2             6.36 4c 2a 2b 2a 4c 4c 4c 4c ,  vol=436.0 Å³ 0.927, -5.299, 0.019, 0.062 [refine-failed]
ID 352-129: * 26  22    5 C2             6.36 4c 2a 2b 2a 4c 4c 4c 4c ,  vol=436.0 Å³ 0.726, -5.837, 0.020, 0.055 85.751,  0.221, 11.593, -36.3, 48.2s
  Refinement failed; continuing search without refined metrics.
ID 353-130: * 26  22    5 C2             6.36 4c 2a 2b 2a 4c 4c 4c 4c ,  vol=436.0 Å³ 0.795, -5.525, 0.027, 0.074 [refine-failed]
ID 354-131: * 26  22    5 C2             6.36 4c 2a 2b 2a 4c 4c 4c 4c ,  vol=436.0 Å³ 0.780, -5.678, 0.017, 0.063 86.858,  0.201, 11.894, -36.8, 34.3s
  Refinement failed; continuing search without refined metrics.
ID 355-134: * 26  22    5 C2             6.36 4c 2a 2b 2a 4c 4c 4c 4c ,  vol=436.0 Å³ 0.927, -5.800, 0.031, 0.078 [refine-failed]
ID 356-136: * 26  22    5 C2             6.36 4c 2a 2b 2a 4c 4c 4c 4c ,  vol=436.0 Å³ 0.713, -5.631, 0.001, 0.080 87.754,  0.184, 12.140, -37.3, 45.2s
  Refinement failed; continuing search without refined metrics.
ID 357-137: * 26  22    5 C2             6.36 4c 2a 2b 2a 4c 4c 4c 4c ,  vol=436.0 Å³ 0.784, -5.432, 0.024, 0.072 [refine-failed]
ID 358-138: * 26  22    5 C2             6.36 4c 2a 2b 2a 4c 4c 4c 4c ,  vol=436.0 Å³ 0.700, -5.515, 0.022, 0.095
Metrics: Wr=84.9666, R2=0.2353, Chi2=11.3814, score=-35.9099, accepted=False, E=-5.8356, dE=0.0010

[Pair 4/6] vol=435.9 Å³, spg=12, dims=  11.827     6.807     5.812    68.690: 5 WP choices.
WP #1: spg=12, count=1, dof=11, n_wps=6, wyckoff=[['4i', '2b'], ['4i'], ['8j', '4i', '4i']]
ID 359-1: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.714, -5.390, 0.017, 0.074 88.989,  0.161, 12.485, -37.9, 13.5s
ID 360-5: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.560, -5.677, 0.002, 0.085
  Refinement failed; continuing search without refined metrics.
ID 361-6: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.846, -5.553, 0.003, 0.073 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 362-9: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.848, -5.589, 0.015, 0.072 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 363-24: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.778, -5.421, 0.018, 0.314 [refine-failed]
ID 364-25: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.595, -5.465, 0.020, 0.060
ID 365-26: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.622, -5.044, 0.009, 0.090
ID 366-30: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.739, -5.390, 0.017, 0.074 90.449,  0.133, 12.898, -38.6, 37.8s
ID 367-35: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.537, -5.576, 0.008, 0.076
ID 368-38: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.576, -5.246, 0.032, 0.073
ID 369-40: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.724, -5.329, 0.005, 0.087
ID 370-41: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.568, -5.623, 0.016, 0.054
ID 371-46: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.470, -5.635, 0.010, 0.086
ID 372-47: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.729, -4.898, 0.029, 0.065
ID 373-52: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.718, -5.290, 0.021, 0.069
ID 374-53: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.835, -4.999, 0.048, 0.065 70.930,  0.467,  7.932, -29.3, 8.5s
ID 375-55: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.700, -5.243, 0.028, 0.088
ID 376-64: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.595, -4.700, 0.065, 0.081
ID 377-67: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.818, -5.286, 0.019, 0.097 92.439,  0.095, 13.471, -39.5, 43.1s
ID 378-68: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.512, -5.236, 0.034, 0.083
ID 379-69: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.821, -4.880, 0.013, 0.087 72.479,  0.444,  8.282, -30.0, 8.6s
ID 380-72: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.888, -5.242, 0.030, 0.037 84.513,  0.243, 11.260, -35.7, 27.4s
ID 381-73: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.706, -5.476, 0.024, 0.095 93.210,  0.080, 13.697, -39.9, 59.0s
ID 382-74: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.576, -5.538, 0.004, 0.070
ID 383-77: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.598, -5.465, 0.020, 0.073
ID 384-78: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.688, -5.574, 0.010, 0.081
ID 385-81: * 26  15   12 C2/m           6.36 4i 2b 4i 8j 4i 4i ,  vol=435.9 Å³ 0.712, -5.356, 0.035, 0.056 92.439,  0.095, 13.471, -39.5, 17.7s
WP #2: spg=12, count=1, dof=10, n_wps=6, wyckoff=[['4g', '2a'], ['4i'], ['8j', '4i', '4i']]
ID 386-1: * 26  14   12 C2/m           6.36 4g 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.827, -4.151, 0.197, 0.067 72.290,  0.446,  8.239, -29.9, 11.2s
ID 387-11: * 26  14   12 C2/m           6.36 4g 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.777, -4.029, 0.174, 0.089
ID 388-17: * 26  14   12 C2/m           6.36 4g 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.812, -4.123, 0.180, 0.067 81.454,  0.297, 10.460, -34.2, 3.8s
ID 389-21: * 26  14   12 C2/m           6.36 4g 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.839, -4.028, 0.190, 0.398 77.475,  0.364,  9.463, -32.3, 51.3s
ID 390-23: * 26  14   12 C2/m           6.36 4g 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.818, -4.054, 0.200, 0.093 73.166,  0.433,  8.440, -30.3, 5.1s
ID 391-27: * 26  14   12 C2/m           6.36 4g 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.753, -4.258, 0.156, 0.079
ID 392-32: * 26  14   12 C2/m           6.36 4g 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.821, -4.016, 0.198, 0.090 82.699,  0.276, 10.782, -34.8, 2.7s
ID 393-35: * 26  14   12 C2/m           6.36 4g 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.829, -4.104, 0.208, 0.486 74.555,  0.411,  8.763, -31.0, 50.8s
ID 394-38: * 26  14   12 C2/m           6.36 4g 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.799, -3.697, 0.212, 0.074 76.900,  0.374,  9.323, -32.1, 4.8s
ID 395-46: * 26  14   12 C2/m           6.36 4g 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.811, -4.280, 0.161, 0.084 83.806,  0.256, 11.073, -35.4, 3.9s
ID 396-59: * 26  14   12 C2/m           6.36 4g 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.827, -4.018, 0.170, 0.081 69.020,  0.495,  7.510, -28.4, 12.0s
ID 397-64: * 26  14   12 C2/m           6.36 4g 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.823, -4.138, 0.203, 0.076 80.759,  0.309, 10.282, -33.9, 43.7s
ID 398-71: * 26  14   12 C2/m           6.36 4g 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.766, -4.050, 0.195, 0.392
ID 399-75: * 26  14   12 C2/m           6.36 4g 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.797, -3.712, 0.258, 0.281 83.683,  0.258, 11.040, -35.3, 45.5s
WP #3: spg=12, count=8, dof=10, n_wps=6, wyckoff=[['4h', '2a'], ['4i'], ['8j', '4i', '4i']]
ID 400-1: * 26  14   12 C2/m           6.36 4h 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.991, -5.839, 0.001, 0.078  3.846,  0.998,  0.023, -0.0, 7.7s [best-energy-ok]
ID 401-3: * 26  14   12 C2/m           6.36 4h 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.992, -5.829, 0.000, 0.424  3.846,  0.998,  0.023, -0.0, 8.1s
ID 402-6: * 26  14   12 C2/m           6.36 4h 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.950, -5.792, 0.033, 0.087 17.044,  0.969,  0.458, -5.5, 8.3s
ID 403-8: * 26  14   12 C2/m           6.36 4h 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.955, -5.002, 0.059, 0.092 19.924,  0.958,  0.626, -6.7, 9.0s
ID 404-11: * 26  14   12 C2/m           6.36 4h 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.991, -5.854, 0.001, 0.092  3.846,  0.998,  0.023, -0.0, 9.0s [best-energy-ok]
ID 405-17: * 26  14   12 C2/m           6.36 4h 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.991, -5.839, 0.000, 0.099  3.846,  0.998,  0.023, -0.0, 8.0s
ID 406-19: * 26  14   12 C2/m           6.36 4h 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.962, -5.813, 0.029, 0.095 11.690,  0.986,  0.215, -3.2, 11.0s
ID 407-21: * 26  14   12 C2/m           6.36 4h 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.985, -5.767, 0.027, 0.088  3.846,  0.998,  0.023, -0.0, 9.1s
ID 408-27: * 26  14   12 C2/m           6.36 4h 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.962, -5.797, 0.031, 0.074 13.153,  0.982,  0.273, -3.8, 9.9s
ID 409-30: * 26  14   12 C2/m           6.36 4h 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.991, -5.854, 0.001, 0.078  3.846,  0.998,  0.023, -0.0, 7.7s
ID 410-32: * 26  14   12 C2/m           6.36 4h 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.991, -5.839, 0.000, 0.075  3.846,  0.998,  0.023, -0.0, 8.4s
ID 411-38: * 26  14   12 C2/m           6.36 4h 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.981, -5.524, 0.042, 0.060  3.855,  0.998,  0.023, -0.0, 10.9s
ID 412-40: * 26  14   12 C2/m           6.36 4h 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.963, -5.797, 0.030, 0.064 14.740,  0.977,  0.343, -4.5, 18.5s
ID 413-46: * 26  14   12 C2/m           6.36 4h 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.954, -5.316, 0.049, 0.091 36.070,  0.862,  2.051, -13.5, 7.8s
ID 414-57: * 26  14   12 C2/m           6.36 4h 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.991, -5.854, 0.001, 0.067  3.846,  0.998,  0.023, -0.0, 8.0s [best-energy-ok]
ID 415-59: * 26  14   12 C2/m           6.36 4h 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.987, -5.501, 0.031, 0.057  3.856,  0.998,  0.023, -0.0, 12.2s
ID 416-62: * 26  14   12 C2/m           6.36 4h 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.964, -4.982, 0.001, 0.143  3.873,  0.998,  0.024, -0.1, 8.4s
ID 417-64: * 26  14   12 C2/m           6.36 4h 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.969, -4.865, 0.033, 0.075  3.846,  0.998,  0.023, -0.0, 8.0s
ID 418-71: * 26  14   12 C2/m           6.36 4h 2a 4i 8j 4i 4i ,  vol=435.9 Å³ 0.971, -5.257, 0.043, 0.094 11.916,  0.985,  0.224, -3.3, 9.9s
Metrics: Wr=3.8462, R2=0.9984, Chi2=0.0233, score=-0.0455, accepted=True, E=-5.8536, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.8462, R2=0.9984, Chi2=0.0233
Best structure saved to 0518/cifs/Match_Bi3Ca2O8_12.cif
Accepted solution: spg=12, Wr=3.8462, R2=0.9984, Chi2=0.0233, score=-0.0455, E=-5.8536, dE=0.0000, 
Good fit found early: spg=12, R2=0.9984, Chi2=0.0233, dE_global=0.0000. Stopping search after pair 4/6 and 3 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 4m 29.4s
  2) Structure inference: 5h 22m 45.3s
  Total: 5h 27m 14.7s
Best solution: spg=12, Wr=3.8462, R2=0.9984, Chi2=0.0233, score=-0.0455, E=-5.8536, dE=0.0000, 
Return best result in spg=12.
Best inferred-SG score observed: -0.0455