Back to search page
O2Sb_15
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaO2Sb
Crystal Systemmonoclinic
Input SG15
Solved SG9
R20.9867
Chi20.1672
Rwp/Wr11.3267
Statusbest_result
Valid Structures98
Candidates705
Total Time1h 36m 13.8s
Search Details
Phase 1 SGs129
Phase 2 Pairs424
Refined Structures75
Refine Failures7
Reached maximum structure limit and Stop further generation.
Log Preview
ID 18-24: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.981, -6.041, 0.001, 0.075 27.358, 0.922, 0.975, -9.8, 29.2s ID 19-25: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.980, -5.497, 0.029, 0.074 34.362, 0.878, 1.539, -12.7, 28.8s ID 20-26: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.484, -4.850, 0.043, 0.075 ID 21-27: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.976, -5.491, 0.034, 0.084 17.392, 0.969, 0.394, -5.6, 15.5s Refinement failed; continuing search without refined metrics. ID 22-30: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.980, -6.038, 0.004, 0.080 [refine-failed] ID 23-34: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.758, -5.528, 0.106, 0.078 ID 24-35: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.979, -5.745, 0.004, 0.087 28.011, 0.919, 1.022, -10.0, 35.4s ID 25-36: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.875, -5.979, 0.012, 0.070 76.270, 0.397, 7.581, -31.4, 16.2s ID 26-37: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.957, -5.696, 0.007, 0.072 16.901, 0.970, 0.372, -5.4, 20.4s ID 27-38: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.845, -5.979, 0.014, 0.091 69.684, 0.497, 6.328, -28.4, 21.9s ID 28-39: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.967, -5.413, 0.063, 0.062 59.770, 0.630, 4.655, -23.9, 18.5s ID 29-42: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.863, -5.979, 0.014, 0.061 71.042, 0.477, 6.577, -29.0, 26.9s ID 30-47: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.961, -5.402, 0.025, 0.077 28.797, 0.914, 1.081, -10.4, 30.7s ID 31-48: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.973, -5.705, 0.044, 0.082 46.470, 0.776, 2.814, -18.0, 24.2s ID 32-50: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.981, -6.042, 0.006, 0.064 13.241, 0.982, 0.228, -3.9, 49.1s [best-energy-ok] ID 33-52: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.975, -5.707, 0.043, 0.094 44.871, 0.791, 2.624, -17.3, 22.0s ID 34-53: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.854, -5.977, 0.018, 0.075 85.874, 0.236, 9.610, -35.9, 26.7s ID 35-55: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.981, -6.042, 0.005, 0.076 79.786, 0.340, 8.296, -33.1, 17.7s ID 36-56: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.971, -5.751, 0.030, 0.048 38.650, 0.845, 1.947, -14.6, 16.5s ID 37-57: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.980, -6.039, 0.002, 0.075 24.347, 0.939, 0.773, -8.5, 29.3s ID 38-58: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.377, -4.451, 0.118, 0.085 ID 39-59: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.981, -6.042, 0.006, 0.080 14.074, 0.979, 0.258, -4.2, 43.9s ID 40-60: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.703, -4.739, 0.065, 0.090 Refinement failed; continuing search without refined metrics. ID 41-61: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.901, -5.494, 0.035, 0.076 [refine-failed] ID 42-63: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.968, -5.491, 0.041, 0.068 51.683, 0.723, 3.481, -20.3, 25.2s ID 43-66: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.977, -5.711, 0.034, 0.074 22.180, 0.949, 0.641, -7.6, 32.7s ID 44-67: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.319, -4.211, 0.195, 0.052 ID 45-68: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.975, -5.493, 0.034, 0.068 15.991, 0.973, 0.333, -5.0, 20.7s ID 46-69: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.872, -5.459, 0.042, 0.080 80.710, 0.325, 8.489, -33.5, 15.3s ID 47-70: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.976, -5.710, 0.038, 0.086 15.086, 0.976, 0.297, -4.6, 22.6s ID 48-71: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.980, -6.040, 0.002, 0.084 17.559, 0.968, 0.402, -5.7, 24.9s ID 49-72: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.980, -6.039, 0.003, 0.091 11.327, 0.987, 0.167, -3.1, 21.2s [best-energy-ok] ID 50-74: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.981, -6.041, 0.005, 0.063 16.368, 0.972, 0.349, -5.2, 20.3s ID 51-75: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.651, -5.609, 0.037, 0.080 ID 52-76: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.974, -5.532, 0.051, 0.088 50.374, 0.737, 3.307, -19.7, 12.2s ID 53-77: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.610, -5.382, 0.053, 0.078 ID 54-78: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.981, -6.042, 0.004, 0.050 16.143, 0.973, 0.340, -5.1, 24.3s Refinement failed; continuing search without refined metrics. ID 55-80: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.981, -6.042, 0.004, 0.061 [refine-failed] ID 56-81: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.674, -5.731, 0.031, 0.043 ID 57-83: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.980, -6.039, 0.003, 0.064 66.677, 0.539, 5.794, -27.0, 33.4s ID 58-86: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.924, -5.331, 0.055, 0.070 53.286, 0.706, 3.700, -21.0, 17.3s ID 59-89: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.981, -6.042, 0.004, 0.081 17.733, 0.967, 0.410, -5.7, 19.2s ID 60-90: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.980, -6.039, 0.003, 0.081 52.528, 0.714, 3.596, -20.7, 20.6s ID 61-91: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.911, -5.371, 0.019, 0.071 74.897, 0.418, 7.310, -30.8, 11.3s ID 62-92: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.575, -5.523, 0.140, 0.086 ID 63-93: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.663, -5.571, 0.070, 0.073 ID 64-96: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.918, -5.401, 0.048, 0.076 58.308, 0.648, 4.430, -23.2, 18.9s ID 65-97: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.844, -5.972, 0.023, 0.075 89.822, 0.164, 10.514, -37.8, 6.6s ID 66-99: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.905, -5.444, 0.052, 0.081 63.667, 0.580, 5.282, -25.7, 11.2s ID 67-100: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.568, -5.502, 0.025, 0.141 Refinement failed; continuing search without refined metrics. ID 68-101: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.981, -6.041, 0.007, 0.067 [refine-failed] Refinement failed; continuing search without refined metrics. ID 69-102: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.828, -5.305, 0.041, 0.065 [refine-failed] ID 70-104: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.789, -5.426, 0.037, 0.077 80.356, 0.331, 8.415, -33.3, 26.4s ID 71-105: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.972, -5.751, 0.029, 0.093 16.798, 0.971, 0.368, -5.3, 25.3s ID 72-106: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.851, -5.977, 0.018, 0.081 70.321, 0.487, 6.444, -28.7, 44.0s ID 73-107: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.981, -6.042, 0.003, 0.075 15.382, 0.975, 0.308, -4.8, 45.9s ID 74-108: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.971, -5.751, 0.030, 0.065 18.958, 0.963, 0.468, -6.2, 16.8s ID 75-110: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.972, -5.458, 0.047, 0.071 12.784, 0.983, 0.213, -3.7, 13.6s ID 76-111: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.967, -5.430, 0.058, 0.076 14.780, 0.977, 0.285, -4.5, 11.8s ID 77-112: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.727, -5.512, 0.101, 0.071 ID 78-113: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.951, -5.484, 0.047, 0.071 57.693, 0.655, 4.337, -23.0, 10.0s ID 79-114: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.981, -6.041, 0.006, 0.108 14.643, 0.978, 0.279, -4.4, 31.2s ID 80-115: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.981, -6.042, 0.003, 0.067 29.107, 0.912, 1.104, -10.5, 17.9s ID 81-116: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.953, -5.458, 0.041, 0.054 15.539, 0.975, 0.315, -4.8, 23.4s ID 82-117: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.981, -6.040, 0.001, 0.069 50.521, 0.735, 3.326, -19.8, 15.3s ID 83-118: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.981, -6.040, 0.001, 0.090 44.967, 0.790, 2.635, -17.3, 26.0s ID 84-120: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.981, -6.042, 0.002, 0.068 23.559, 0.942, 0.723, -8.2, 18.2s Refinement failed; continuing search without refined metrics. ID 85-122: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.827, -5.979, 0.020, 0.078 [refine-failed] ID 86-124: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.975, -5.493, 0.033, 0.048 52.030, 0.719, 3.528, -20.4, 23.8s ID 87-125: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.373, -4.677, 0.064, 0.139 ID 88-126: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.972, -5.530, 0.044, 0.072 42.605, 0.812, 2.365, -16.3, 34.1s ID 89-127: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.849, -5.533, 0.042, 0.078 81.907, 0.305, 8.742, -34.1, 9.3s ID 90-128: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.834, -5.979, 0.018, 0.062 72.701, 0.452, 6.888, -29.8, 28.6s ID 91-129: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.962, -5.472, 0.035, 0.097 66.038, 0.548, 5.683, -26.7, 24.7s ID 92-130: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.972, -5.531, 0.045, 0.055 55.713, 0.678, 4.045, -22.1, 9.8s ID 93-131: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.959, -5.147, 0.020, 0.087 40.831, 0.827, 2.173, -15.5, 26.3s ID 94-134: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.977, -5.713, 0.033, 0.072 17.553, 0.968, 0.402, -5.6, 12.9s ID 95-135: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.929, -5.400, 0.045, 0.089 52.899, 0.710, 3.647, -20.8, 9.9s ID 96-136: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.981, -6.040, 0.002, 0.084 50.712, 0.733, 3.351, -19.9, 16.1s ID 97-137: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.840, -5.979, 0.016, 0.067 72.146, 0.460, 6.783, -29.5, 23.9s ID 98-139: * 24 22 9 Cc 6.33 4a 4a 4a 4a 4a 4a , vol=322.9 ų 0.981, -6.041, 0.006, 0.082 15.153, 0.976, 0.299, -4.7, 33.8s Metrics: Wr=11.3267, R2=0.9867, Chi2=0.1672, score=-3.0841, accepted=False, E=-6.0394, dE=0.0028 Final refinement results: Wr=11.3267, R2=0.9867, Chi2=0.1672 Best structure saved to 0518/cifs/Match_O2Sb_9.cif Excellent r2 fit (not strictly accepted: R2=0.9867, Chi2=0.1672, dE_global=0.0028) for spg=9. Will finish remaining WPs for pair 4, then stop. Stopping after pair 4/424 (excellent r2 fit found; all WPs for this pair have been explored). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 20m 28.6s 2) Structure inference: 1h 15m 45.2s Total: 1h 36m 13.8s No acceptance; return best result in spg=9 Best inferred-SG score observed: -3.0841