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O12Pr7_148
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaO12Pr7
Crystal Systemtrigonal
Input SG148
Solved SG148
R20.9988
Chi20.0152
Rwp/Wr3.3906
Statusaccepted
Valid Structures49
Candidates44
Total Time50m 00.1s
Search Details
Phase 1 SGs154
Phase 2 Pairs44
Refined Structures24
Refine Failures11
Reached maximum structure limit and Stop further generation.
Log Preview
24 1 55 618.6 0.0252 216 14 0.295 3.323 21.405 8.698 25 1 55 516.7 0.0448 135 18 0.302 5.793 10.643 8.381 26 1 55 516.7 0.0448 135 18 0.302 10.643 5.793 8.381 27 1 58 696.7 0.0241 162 20 0.315 8.706 10.643 7.519 28 1 58 696.7 0.0241 162 20 0.315 10.643 8.706 7.519 29 1 58 525.9 0.0385 162 19 0.322 10.643 8.683 5.691 30 1 58 525.9 0.0385 162 19 0.322 8.683 10.643 5.691 31 1 55 525.9 0.0385 162 19 0.322 10.643 8.683 5.691 32 1 55 525.9 0.0385 162 19 0.322 8.683 10.643 5.691 33 1 58 617.4 0.0142 261 25 0.339 21.362 8.698 3.323 34 1 58 617.4 0.0142 261 25 0.339 8.698 21.362 3.323 35 1 58 689.2 0.0473 126 18 0.344 4.765 10.643 13.590 36 1 58 689.2 0.0473 126 18 0.344 10.643 4.765 13.590 37 1 58 689.2 0.0473 153 18 0.379 4.765 13.590 10.643 38 1 58 689.2 0.0473 153 18 0.379 13.590 4.765 10.643 39 1 55 498.9 0.0237 252 27 0.381 8.698 20.158 2.845 40 1 55 498.9 0.0237 252 27 0.381 20.158 8.698 2.845 41 1 58 689.2 0.0473 207 18 0.441 13.590 10.643 4.765 42 1 58 689.2 0.0473 207 18 0.441 10.643 13.590 4.765 43 1 58 637.2 0.0200 351 26 0.466 5.385 34.637 3.416 44 1 58 637.2 0.0200 351 26 0.466 34.637 5.385 3.416 [Pair 1/44] vol=966.5 ų, spg=148, dims= 10.635 9.868: 1 WP choices. WP #1: spg=148, count=1, dof=9, n_wps=4, wyckoff=[['18f', '18f'], ['18f', '3b']] ID 1-1: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.863, -7.574, 0.043, 0.076 50.245, 0.742, 3.341, -19.7, 30.7s [best-energy-ok] ID 2-4: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.862, -7.574, 0.042, 0.087 51.441, 0.730, 3.502, -20.2, 33.6s ID 3-10: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.403, -7.492, 0.067, 0.057 ID 4-11: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.991, -7.873, 0.001, 0.128 4.438, 0.998, 0.026, -0.3, 4.9s [best-energy-ok] ID 5-13: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.952, -7.531, 0.010, 0.484 5.527, 0.997, 0.040, -0.7, 4.4s ID 6-15: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.438, -7.483, 0.021, 0.081 ID 7-17: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.521, -7.436, 0.017, 0.089 ID 8-18: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.536, -7.435, 0.016, 0.086 ID 9-20: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.629, -7.463, 0.022, 0.083 ID 10-22: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.861, -7.574, 0.044, 0.089 50.890, 0.736, 3.427, -19.9, 39.4s ID 11-23: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.991, -7.873, 0.001, 0.077 4.382, 0.998, 0.025, -0.3, 4.8s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 12-24: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.885, -7.546, 0.049, 0.166 [refine-failed] Refinement failed; continuing search without refined metrics. ID 13-25: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.771, -7.637, 0.049, 0.077 [refine-failed] ID 14-28: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.370, -7.497, 0.014, 0.064 Refinement failed; continuing search without refined metrics. ID 15-29: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.827, -7.615, 0.049, 0.326 [refine-failed] Refinement failed; continuing search without refined metrics. ID 16-31: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.845, -7.574, 0.040, 0.069 [refine-failed] ID 17-35: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.882, -7.630, 0.010, 0.076 3.386, 0.999, 0.015, 0.1, 33.6s ID 18-37: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.991, -7.872, 0.001, 0.062 4.431, 0.998, 0.026, -0.3, 4.3s ID 19-38: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.634, -7.464, 0.022, 0.071 ID 20-40: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.991, -7.872, 0.002, 0.180 4.601, 0.998, 0.028, -0.3, 4.6s ID 21-41: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.367, -7.497, 0.016, 0.039 ID 22-42: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.991, -7.873, 0.002, 0.067 4.462, 0.998, 0.026, -0.3, 4.2s ID 23-46: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.991, -7.873, 0.002, 0.073 4.468, 0.998, 0.026, -0.3, 4.9s ID 24-48: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.991, -7.873, 0.001, 0.064 4.657, 0.998, 0.029, -0.4, 5.2s ID 25-49: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.991, -7.873, 0.001, 0.056 3.392, 0.999, 0.015, 0.1, 4.8s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 26-50: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.859, -7.574, 0.042, 0.071 [refine-failed] Refinement failed; continuing search without refined metrics. ID 27-51: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.855, -7.574, 0.041, 0.077 [refine-failed] ID 28-52: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.862, -7.630, 0.010, 0.071 3.865, 0.998, 0.020, -0.1, 11.5s ID 29-53: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.991, -7.872, 0.000, 0.092 4.541, 0.998, 0.027, -0.3, 4.6s ID 30-54: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.861, -7.574, 0.044, 0.070 50.850, 0.736, 3.422, -19.9, 33.4s ID 31-57: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.991, -7.873, 0.001, 0.089 4.554, 0.998, 0.027, -0.3, 4.1s ID 32-59: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.496, -6.743, 0.002, 0.075 ID 33-60: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.991, -7.873, 0.001, 0.098 4.623, 0.998, 0.028, -0.4, 4.3s Refinement failed; continuing search without refined metrics. ID 34-65: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.848, -7.574, 0.038, 0.097 [refine-failed] ID 35-67: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.991, -7.873, 0.002, 0.072 4.532, 0.998, 0.027, -0.3, 12.3s ID 36-70: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.385, -7.493, 0.009, 0.069 Refinement failed; continuing search without refined metrics. ID 37-71: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.740, -7.636, 0.051, 0.085 [refine-failed] ID 38-72: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.982, -7.695, 0.012, 0.080 7.548, 0.994, 0.075, -1.5, 11.7s ID 39-73: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.990, -7.869, 0.001, 0.176 3.391, 0.999, 0.015, 0.1, 4.7s [best-energy-ok] ID 40-74: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.501, -7.437, 0.020, 0.091 Refinement failed; continuing search without refined metrics. ID 41-76: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.843, -7.573, 0.041, 0.089 [refine-failed] Refinement failed; continuing search without refined metrics. ID 42-77: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.771, -7.636, 0.050, 0.075 [refine-failed] ID 43-78: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.986, -6.993, 0.004, 0.494 7.423, 0.994, 0.073, -1.5, 11.1s ID 44-79: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.419, -5.214, 0.058, 0.314 Refinement failed; continuing search without refined metrics. ID 45-80: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.773, -7.636, 0.052, 0.068 [refine-failed] ID 46-83: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.870, -7.630, 0.012, 0.089 13.644, 0.981, 0.246, -4.0, 30.8s ID 47-85: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.991, -7.873, 0.001, 0.073 4.621, 0.998, 0.028, -0.4, 4.6s ID 48-86: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.582, -7.466, 0.038, 0.081 ID 49-87: * 57 11 148 R-3 6.07 18f 18f 18f 3b , vol=966.5 ų 0.421, -7.485, 0.017, 0.077 Metrics: Wr=3.3906, R2=0.9988, Chi2=0.0152, score=0.1389, accepted=True, E=-7.8685, dE=0.0045 Early stop: excellent solution found. Final refinement results: Wr=3.3906, R2=0.9988, Chi2=0.0152 Best structure saved to 0510/cifs/Match_O12Pr7_148.cif Accepted solution: spg=148, Wr=3.3906, R2=0.9988, Chi2=0.0152, score=0.1389, E=-7.8685, dE=0.0045, Good fit found early: spg=148, R2=0.9988, Chi2=0.0152, dE_global=0.0045. Stopping search after pair 1/44 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 00.8s 2) Structure inference: 40m 59.3s Total: 50m 00.1s Best solution: spg=148, Wr=3.3906, R2=0.9988, Chi2=0.0152, score=0.1389, E=-7.8685, dE=0.0045, Return best result in spg=148. Best inferred-SG score observed: 0.1389