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O8Rb3Se2_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaO8Rb3Se2
Crystal Systemtrigonal
Input SG166
Solved SG5
R20.9984
Chi20.0224
Rwp/Wr3.9125
Statusaccepted
Valid Structures93
Candidates297
Total Time45m 26.0s
Search Details
Phase 1 SGs133
Phase 2 Pairs194
Refined Structures34
Refine Failures3
Reached maximum structure limit and Stop further generation.
Log Preview
ID 13-24: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.946, -4.698, 0.030, 0.084 5.264, 0.997, 0.040, -0.6, 15.8s ID 14-25: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.358, -4.577, 0.023, 0.099 Refinement failed; continuing search without refined metrics. ID 15-28: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.958, -4.722, 0.024, 0.076 [refine-failed] ID 16-29: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.843, -4.795, 0.022, 0.082 7.940, 0.994, 0.092, -1.7, 14.3s ID 17-30: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.505, -4.419, 0.011, 0.089 ID 18-31: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.896, -4.806, 0.020, 0.089 19.495, 0.961, 0.555, -6.5, 10.3s ID 19-32: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.898, -4.366, 0.009, 0.115 6.967, 0.995, 0.071, -1.3, 6.2s ID 20-33: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.846, -4.725, 0.018, 0.086 4.956, 0.997, 0.036, -0.5, 14.5s ID 21-34: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.465, -4.660, 0.023, 0.087 ID 22-35: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.694, -4.368, 0.017, 0.080 ID 23-36: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.938, -4.661, 0.021, 0.098 7.849, 0.994, 0.090, -1.7, 6.5s ID 24-37: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.388, -4.374, 0.008, 0.063 ID 25-39: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.916, -4.709, 0.025, 0.088 7.251, 0.995, 0.077, -1.4, 7.6s ID 26-40: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.594, -4.299, 0.015, 0.126 ID 27-42: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.818, -4.758, 0.018, 0.085 52.826, 0.713, 4.076, -20.9, 3.4s ID 28-43: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.568, -4.648, 0.026, 0.074 ID 29-44: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.938, -4.697, 0.014, 0.324 4.728, 0.998, 0.033, -0.4, 9.6s ID 30-45: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.628, -4.294, 0.020, 0.068 ID 31-46: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.966, -4.729, 0.020, 0.081 4.601, 0.998, 0.031, -0.4, 8.5s [best-energy-ok] ID 32-49: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.936, -4.729, 0.025, 0.081 5.067, 0.997, 0.038, -0.5, 8.2s ID 33-50: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.414, -4.424, 0.027, 0.096 ID 34-51: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.677, -4.641, 0.022, 0.084 ID 35-54: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.947, -4.762, 0.015, 0.089 4.239, 0.998, 0.026, -0.2, 7.9s [best-energy-ok] ID 36-55: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.964, -4.756, 0.011, 0.082 3.913, 0.998, 0.022, -0.1, 7.4s [best-energy-ok] ID 37-58: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.550, -4.360, 0.023, 0.230 ID 38-59: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.949, -4.774, 0.011, 0.072 5.825, 0.997, 0.050, -0.8, 6.5s ID 39-60: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.374, -4.184, 0.024, 0.071 ID 40-62: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.532, -4.304, 0.025, 0.093 ID 41-63: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.925, -4.742, 0.020, 0.092 5.759, 0.997, 0.048, -0.8, 28.0s ID 42-68: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.921, -4.670, 0.014, 0.115 6.204, 0.996, 0.056, -1.0, 6.8s ID 43-69: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.887, -4.716, 0.016, 0.116 9.831, 0.990, 0.141, -2.5, 17.7s ID 44-73: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.630, -4.708, 0.010, 0.086 ID 45-75: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.450, -4.148, 0.017, 0.085 ID 46-76: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.427, -4.254, 0.019, 0.079 ID 47-77: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.410, -4.433, 0.007, 0.092 ID 48-78: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.605, -4.861, 0.010, 0.093 ID 49-79: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.933, -4.651, 0.021, 0.222 5.373, 0.997, 0.042, -0.7, 8.1s ID 50-81: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.628, -4.281, 0.021, 0.077 ID 51-83: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.734, -4.912, 0.010, 0.252 64.037, 0.578, 5.990, -25.9, 4.1s ID 52-84: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.967, -4.738, 0.016, 0.067 4.313, 0.998, 0.027, -0.2, 8.5s ID 53-87: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.935, -4.759, 0.016, 0.098 5.695, 0.997, 0.047, -0.8, 9.1s ID 54-88: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.980, -4.758, 0.015, 0.079 4.256, 0.998, 0.026, -0.2, 8.4s ID 55-89: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.533, -4.743, 0.019, 0.099 ID 56-90: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.406, -4.748, 0.023, 0.075 ID 57-91: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.804, -4.583, 0.036, 0.077 50.712, 0.735, 3.756, -19.9, 4.8s ID 58-92: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.598, -4.579, 0.021, 0.078 ID 59-93: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.481, -4.221, 0.018, 0.163 ID 60-94: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.698, -4.684, 0.013, 0.223 Refinement failed; continuing search without refined metrics. ID 61-95: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.883, -4.790, 0.019, 0.065 [refine-failed] ID 62-96: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.746, -4.197, 0.018, 0.063 ID 63-97: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.976, -4.750, 0.015, 0.089 4.796, 0.998, 0.034, -0.4, 15.0s ID 64-98: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.635, -4.730, 0.021, 0.080 ID 65-99: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.624, -4.276, 0.009, 0.080 ID 66-100: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.599, -4.621, 0.018, 0.089 ID 67-103: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.644, -4.756, 0.008, 0.069 ID 68-104: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.309, -4.622, 0.019, 0.060 ID 69-106: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.359, -4.701, 0.012, 0.090 ID 70-108: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.330, -4.276, 0.018, 0.053 ID 71-110: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.929, -4.763, 0.016, 0.094 4.146, 0.998, 0.025, -0.2, 6.4s ID 72-111: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.592, -4.624, 0.028, 0.079 ID 73-112: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.451, -4.333, 0.027, 0.094 Refinement failed; continuing search without refined metrics. ID 74-116: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.856, -4.786, 0.022, 0.356 [refine-failed] ID 75-117: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.318, -4.531, 0.027, 0.054 ID 76-118: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.900, -4.679, 0.014, 0.067 8.251, 0.993, 0.099, -1.8, 14.8s ID 77-119: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.385, -4.566, 0.031, 0.080 ID 78-120: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.608, -4.582, 0.020, 0.089 ID 79-123: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.942, -4.738, 0.016, 0.080 5.538, 0.997, 0.045, -0.7, 8.6s ID 80-124: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.962, -4.404, 0.018, 0.096 6.539, 0.996, 0.062, -1.1, 7.3s ID 81-125: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.696, -4.625, 0.022, 0.081 ID 82-127: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.851, -4.430, 0.009, 0.071 21.945, 0.950, 0.703, -7.5, 16.3s ID 83-128: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.661, -4.599, 0.016, 0.089 ID 84-130: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.368, -4.408, 0.006, 0.099 ID 85-133: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.363, -4.683, 0.012, 0.070 ID 86-134: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.349, -4.798, 0.015, 0.057 ID 87-135: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.329, -4.673, 0.016, 0.212 ID 88-138: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.845, -4.245, 0.010, 0.055 10.319, 0.989, 0.156, -2.7, 9.8s ID 89-139: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.542, -4.661, 0.018, 0.066 ID 90-140: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.440, -4.297, 0.012, 0.065 ID 91-144: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.609, -4.692, 0.025, 0.078 ID 92-147: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.388, -4.649, 0.020, 0.076 ID 93-148: * 26 23 5 C2 3.55 4c 4c 4c 4c 4c 2a 4c , vol=506.9 ų 0.890, -4.765, 0.019, 0.095 7.406, 0.994, 0.080, -1.5, 6.5s Metrics: Wr=3.9125, R2=0.9984, Chi2=0.0224, score=-0.0719, accepted=True, E=-4.7564, dE=0.1552 Early stop: excellent solution found. Final refinement results: Wr=3.9125, R2=0.9984, Chi2=0.0224 Best structure saved to 0510/cifs/Match_O8Rb3Se2_5.cif Accepted solution: spg=5, Wr=3.9125, R2=0.9984, Chi2=0.0224, score=-0.0719, E=-4.7564, dE=0.1552, Good fit found for spg=5, but skipping quality-based early stop because dE_global=0.1552 exceeds 0.1000 eV/atom; search may still stop via the structure-budget criterion. Accepted solution found and structure budget reached (93/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 54.5s 2) Structure inference: 33m 31.5s Total: 45m 26.0s Best solution: spg=5, Wr=3.9125, R2=0.9984, Chi2=0.0224, score=-0.0719, E=-4.7564, dE=0.1552, Return best result in spg=5. Best inferred-SG score observed: -0.0719