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HIO4Zn_9

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaHIO4Zn
Crystal Systemmonoclinic
Input SG9
Solved SG9
R20.9986
Chi20.0421
Rwp/Wr3.633
Statusaccepted
Valid Structures125
Candidates135
Total Time4h 12m 59.6s
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Search Details

Phase 1 SGs16
Phase 2 Pairs15
Refined Structures60
Refine Failures43
Reached maximum structure limit and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 60-76: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.763, -4.389, 0.001, 0.080 [refine-failed]
ID 61-78: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.661, -3.953, 0.011, 0.080
  Refinement failed; continuing search without refined metrics.
ID 62-79: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.905, -4.131, 0.005, 0.236 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 63-81: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.725, -4.024, 0.014, 0.175 [refine-failed]
ID 64-82: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.598, -3.980, 0.015, 0.067
ID 65-83: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.956, -4.143, 0.005, 0.090  3.819,  0.998,  0.047, -0.0, 17.6s
ID 66-84: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.725, -4.048, 0.018, 0.063 77.250,  0.354, 19.055, -34.2, 39.1s
ID 67-85: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.845, -4.188, 0.001, 0.077 63.774,  0.560, 12.987, -27.3, 4.1s
  Refinement failed; continuing search without refined metrics.
ID 68-86: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.874, -4.101, 0.013, 0.077 [refine-failed]
ID 69-89: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.885, -3.950, 0.009, 0.091 58.096,  0.635, 10.777, -24.4, 50.8s
ID 70-90: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.751, -4.001, 0.016, 0.085 77.436,  0.351, 19.147, -34.3, 54.2s
ID 71-93: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.840, -3.942, 0.017, 0.053 66.503,  0.521, 14.122, -28.6, 6.4s
ID 72-94: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.929, -4.394, 0.009, 0.084  3.769,  0.998,  0.045, -0.0, 9.6s
ID 73-95: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.917, -4.150, 0.004, 0.087  8.955,  0.991,  0.256, -2.1, 17.0s
ID 74-96: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.867, -3.950, 0.008, 0.096 72.580,  0.430, 16.821, -31.8, 5.9s
  Refinement failed; continuing search without refined metrics.
ID 75-97: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.879, -4.388, 0.012, 0.073 [refine-failed]
ID 76-98: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.800, -3.718, 0.031, 0.057 68.206,  0.496, 14.855, -29.5, 25.4s
ID 77-99: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.799, -3.749, 0.011, 0.084 80.699,  0.295, 20.795, -36.0, 4.2s
ID 78-100: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.694, -3.715, 0.005, 0.074
ID 79-101: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.694, -3.638, 0.024, 0.058
  Refinement failed; continuing search without refined metrics.
ID 80-102: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.776, -4.368, 0.008, 0.066 [refine-failed]
ID 81-103: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.758, -3.838, 0.007, 0.063
ID 82-104: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.614, -4.115, 0.002, 0.090
  Refinement failed; continuing search without refined metrics.
ID 83-105: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.832, -4.156, 0.019, 0.090 [refine-failed]
ID 84-106: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.675, -4.065, 0.029, 0.048
ID 85-107: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.949, -4.478, 0.003, 0.079  7.792,  0.993,  0.194, -1.7, 53.1s
ID 86-108: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.967, -4.162, 0.014, 0.055  8.190,  0.993,  0.214, -1.8, 11.6s
ID 87-109: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.612, -3.905, 0.021, 0.076
ID 88-111: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.879, -3.889, 0.017, 0.081 62.908,  0.572, 12.636, -26.8, 5.6s
ID 89-112: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.909, -4.144, 0.004, 0.060 53.900,  0.685,  9.277, -22.4, 6.4s
ID 90-113: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.848, -4.151, 0.006, 0.073 66.072,  0.527, 13.940, -28.4, 4.5s
ID 91-114: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.821, -3.723, 0.003, 0.088 64.870,  0.544, 13.437, -27.8, 53.6s
  Refinement failed; continuing search without refined metrics.
ID 92-115: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.835, -4.321, 0.013, 0.088 [refine-failed]
ID 93-116: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.927, -4.432, 0.005, 0.070  7.822,  0.993,  0.195, -1.7, 20.4s
  Refinement failed; continuing search without refined metrics.
ID 94-117: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.753, -4.145, 0.008, 0.299 [refine-failed]
ID 95-118: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.883, -3.739, 0.018, 0.089 57.241,  0.645, 10.462, -24.0, 13.3s
ID 96-119: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.742, -3.838, 0.019, 0.075
ID 97-120: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.700, -4.140, 0.005, 0.062
  Refinement failed; continuing search without refined metrics.
ID 98-121: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.732, -4.060, 0.003, 0.070 [refine-failed]
ID 99-122: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.783, -3.919, 0.011, 0.070 80.776,  0.294, 20.835, -36.0, 19.1s
ID 100-123: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.900, -3.678, 0.010, 0.080 50.578,  0.723,  8.169, -20.8, 4.2s
ID 101-124: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.785, -3.676, 0.030, 0.088 70.597,  0.460, 15.914, -30.7, 18.4s
ID 102-125: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.753, -3.926, 0.017, 0.082
  Refinement failed; continuing search without refined metrics.
ID 103-126: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.896, -4.103, 0.012, 0.079 [refine-failed]
ID 104-127: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.667, -3.725, 0.018, 0.076
ID 105-128: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.852, -4.411, 0.005, 0.084 66.569,  0.520, 14.150, -28.7, 23.5s
ID 106-129: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.749, -4.081, 0.012, 0.073 82.401,  0.265, 21.681, -36.9, 5.5s
  Refinement failed; continuing search without refined metrics.
ID 107-130: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.759, -4.000, 0.013, 0.078 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 108-131: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.760, -4.128, 0.024, 0.065 [refine-failed]
ID 109-132: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.921, -4.380, 0.003, 0.086  7.027,  0.995,  0.158, -1.4, 20.0s
  Refinement failed; continuing search without refined metrics.
ID 110-133: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.855, -4.186, 0.003, 0.091 [refine-failed]
ID 111-135: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.892, -3.671, 0.006, 0.067 57.155,  0.646, 10.431, -24.0, 16.1s
  Refinement failed; continuing search without refined metrics.
ID 112-136: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.873, -4.452, 0.001, 0.064 [refine-failed]
ID 113-137: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.928, -4.206, 0.014, 0.107  5.919,  0.996,  0.112, -0.9, 17.1s
ID 114-139: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.741, -4.087, 0.011, 0.058 84.554,  0.226, 22.829, -38.0, 50.4s
  Refinement failed; continuing search without refined metrics.
ID 115-142: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.828, -4.449, 0.000, 0.073 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 116-143: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.832, -4.024, 0.020, 0.083 [refine-failed]
ID 117-144: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.876, -4.068, 0.012, 0.098 66.066,  0.527, 13.937, -28.4, 15.8s
  Refinement failed; continuing search without refined metrics.
ID 118-145: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.823, -4.033, 0.014, 0.056 [refine-failed]
ID 119-146: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.648, -4.385, 0.002, 0.086
ID 120-148: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.630, -4.114, 0.004, 0.072
ID 121-149: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.820, -4.136, 0.004, 0.306 61.067,  0.596, 11.908, -25.9, 28.5s
ID 122-150: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.829, -3.860, 0.004, 0.060 76.839,  0.361, 18.853, -34.0, 33.2s
  Refinement failed; continuing search without refined metrics.
ID 123-151: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.816, -4.102, 0.011, 0.081 [refine-failed]
ID 124-152: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.942, -4.170, 0.017, 0.082  7.643,  0.994,  0.187, -1.6, 33.0s
ID 125-154: * 28  25    9 Cc             4.14 4a 4a 4a 4a 4a 4a 4a ,  vol=413.0 Å³ 0.859, -4.134, 0.010, 0.254 64.237,  0.553, 13.176, -27.5, 4.1s
Metrics: Wr=3.6330, R2=0.9986, Chi2=0.0421, score=0.0362, accepted=True, E=-4.4776, dE=0.0003
Early stop: excellent solution found.

Final refinement results: Wr=3.6330, R2=0.9986, Chi2=0.0421
Best structure saved to 0518/cifs/Match_HIO4Zn_9.cif
Accepted solution: spg=9, Wr=3.6330, R2=0.9986, Chi2=0.0421, score=0.0362, E=-4.4776, dE=0.0003, 
Good fit found early: spg=9, R2=0.9986, Chi2=0.0421, dE_global=0.0003. Stopping search after pair 1/15 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 9m 09.8s
  2) Structure inference: 4h 3m 49.9s
  Total: 4h 12m 59.6s
Best solution: spg=9, Wr=3.6330, R2=0.9986, Chi2=0.0421, score=0.0362, E=-4.4776, dE=0.0003, 
Return best result in spg=9.
Best inferred-SG score observed: 0.0362