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FSeY_62
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaFSeY
Crystal Systemorthorhombic
Input SG62
Solved SG33
R20.9986
Chi20.0209
Rwp/Wr3.6331
Statusaccepted
Valid Structures55
Candidates2729
Total Time37m 28.4s
Search Details
Phase 1 SGs86
Phase 2 Pairs480
Refined Structures46
Refine Failures7
Reached maximum structure limit and Stop further generation.
Log Preview
462 9 62 1480.9 0.0225 2190 23 3.300 7.726 11.612 16.506 463 6 59 1012.1 0.0432 2160 21 3.368 2.821 34.986 10.255 464 9 62 1480.9 0.0225 2358 23 3.424 16.506 7.726 11.612 465 9 62 1480.9 0.0225 2358 23 3.424 11.612 7.726 16.506 466 14 62 1012.1 0.0280 4368 15 3.436 34.986 10.255 2.821 467 9 62 1290.4 0.0172 2634 30 3.449 8.276 6.727 23.179 468 9 59 786.9 0.0473 2376 25 3.511 2.742 20.244 14.177 469 6 55 1116.1 0.0748 1458 20 3.535 4.260 23.225 11.281 470 6 55 1116.1 0.0748 1458 20 3.535 23.225 4.260 11.281 471 9 59 786.9 0.0493 2520 25 3.676 2.742 14.177 20.244 472 6 38 1116.1 0.0748 1632 20 3.740 11.281 4.260 23.225 473 6 55 1116.1 0.0748 1836 20 3.967 23.225 11.281 4.260 474 6 55 1116.1 0.0748 1836 20 3.967 11.281 23.225 4.260 475 21 62 786.9 0.0477 4464 21 4.443 14.177 2.742 20.244 476 21 62 786.9 0.0508 4464 23 4.756 20.244 2.742 14.177 477 14 62 1012.1 0.0432 4848 19 4.810 10.255 2.821 34.986 478 14 62 1116.1 0.0748 3444 20 5.434 23.225 11.281 4.260 479 14 62 1116.1 0.0748 3864 20 5.755 23.225 4.260 11.281 480 14 62 1116.1 0.0748 3864 20 5.755 11.281 4.260 23.225 [Pair 1/480] vol=270.3 ų, spg=33, dims= 11.606 5.642 4.128: 1 WP choices. WP #1: spg=33, count=8, dof=9, n_wps=3, wyckoff=[['4a'], ['4a'], ['4a']] ID 1-1: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.821, -5.444, 0.001, 0.084 62.621, 0.590, 6.218, -25.4, 8.8s [best-energy-ok] ID 2-2: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.980, -6.810, 0.003, 0.060 3.638, 0.999, 0.021, 0.0, 3.8s [best-energy-ok] ID 3-3: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.737, -6.658, 0.017, 0.052 92.503, 0.105, 13.568, -39.6, 8.8s Refinement failed; continuing search without refined metrics. ID 4-4: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.751, -6.656, 0.016, 0.070 [refine-failed] ID 5-5: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.965, -6.807, 0.002, 0.079 3.633, 0.999, 0.021, 0.0, 16.5s [best-energy-ok] ID 6-6: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.976, -6.809, 0.002, 0.058 3.638, 0.999, 0.021, 0.0, 3.6s ID 7-7: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.839, -6.566, 0.026, 0.081 70.276, 0.484, 7.831, -29.0, 3.9s ID 8-8: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.805, -6.567, 0.007, 0.071 92.082, 0.113, 13.445, -39.4, 30.8s ID 9-9: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.533, -6.601, 0.019, 0.092 Refinement failed; continuing search without refined metrics. ID 10-10: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.757, -6.709, 0.016, 0.090 [refine-failed] Refinement failed; continuing search without refined metrics. ID 11-11: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.736, -6.658, 0.017, 0.059 [refine-failed] ID 12-13: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.733, -6.658, 0.016, 0.060 90.510, 0.143, 12.990, -38.6, 55.1s ID 13-14: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.722, -6.656, 0.018, 0.099 88.902, 0.173, 12.533, -37.8, 26.5s ID 14-15: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.983, -6.810, 0.002, 0.087 3.640, 0.999, 0.021, 0.0, 3.8s ID 15-16: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.983, -6.811, 0.003, 0.062 3.634, 0.999, 0.021, 0.0, 4.1s ID 16-17: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.984, -6.811, 0.001, 0.074 3.639, 0.999, 0.021, 0.0, 3.9s ID 17-18: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.757, -6.708, 0.015, 0.087 89.829, 0.156, 12.795, -38.3, 33.8s ID 18-19: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.846, -6.574, 0.015, 0.067 70.004, 0.488, 7.771, -28.8, 3.5s ID 19-20: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.984, -6.811, 0.003, 0.079 12.065, 0.985, 0.231, -3.4, 3.3s ID 20-21: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.835, -5.492, 0.002, 0.070 73.364, 0.437, 8.535, -30.4, 2.9s ID 21-22: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.984, -6.811, 0.002, 0.070 3.633, 0.999, 0.021, 0.0, 4.1s ID 22-23: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.739, -6.658, 0.017, 0.061 92.202, 0.111, 13.480, -39.4, 8.5s ID 23-24: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.846, -6.566, 0.022, 0.075 73.981, 0.428, 8.679, -30.7, 5.7s ID 24-25: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.861, -6.527, 0.013, 0.076 64.187, 0.569, 6.533, -26.1, 28.8s Refinement failed; continuing search without refined metrics. ID 25-26: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.746, -6.709, 0.015, 0.061 [refine-failed] ID 26-28: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.750, -6.657, 0.016, 0.063 90.650, 0.141, 13.030, -38.7, 31.6s ID 27-29: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.975, -6.808, 0.001, 0.143 3.633, 0.999, 0.021, 0.0, 3.4s ID 28-30: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.847, -6.581, 0.004, 0.059 69.099, 0.501, 7.571, -28.4, 3.5s ID 29-31: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.984, -6.811, 0.001, 0.077 3.639, 0.999, 0.021, 0.0, 4.1s ID 30-32: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.985, -6.813, 0.004, 0.091 3.633, 0.999, 0.021, 0.0, 3.7s Refinement failed; continuing search without refined metrics. ID 31-33: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.748, -6.709, 0.014, 0.086 [refine-failed] ID 32-35: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.855, -6.582, 0.004, 0.067 67.966, 0.517, 7.325, -27.9, 9.5s ID 33-36: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.826, -6.530, 0.004, 0.073 94.707, 0.062, 14.223, -40.6, 35.6s ID 34-37: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.731, -6.658, 0.018, 0.059 90.788, 0.138, 13.070, -38.7, 36.3s ID 35-38: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.985, -6.811, 0.000, 0.075 4.963, 0.997, 0.039, -0.5, 3.3s Refinement failed; continuing search without refined metrics. ID 36-39: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.748, -6.657, 0.017, 0.079 [refine-failed] ID 37-40: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.985, -6.811, 0.002, 0.079 3.633, 0.999, 0.021, 0.0, 10.2s ID 38-41: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.798, -6.568, 0.007, 0.074 92.199, 0.111, 13.479, -39.4, 18.3s ID 39-43: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.759, -6.708, 0.013, 0.084 88.852, 0.174, 12.518, -37.8, 53.3s ID 40-44: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.855, -6.570, 0.021, 0.093 68.995, 0.502, 7.548, -28.4, 4.0s ID 41-45: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.964, -6.807, 0.001, 0.084 3.638, 0.999, 0.021, 0.0, 4.6s ID 42-46: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.819, -5.500, 0.003, 0.069 70.039, 0.487, 7.778, -28.8, 29.5s ID 43-47: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.861, -6.526, 0.013, 0.074 65.688, 0.549, 6.842, -26.8, 35.3s ID 44-48: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.977, -6.810, 0.001, 0.073 3.639, 0.999, 0.021, 0.0, 3.7s ID 45-49: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.757, -6.653, 0.015, 0.086 92.679, 0.102, 13.620, -39.6, 24.8s ID 46-50: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.814, -6.564, 0.008, 0.087 92.177, 0.111, 13.473, -39.4, 31.0s ID 47-51: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.717, -6.655, 0.018, 0.097 88.385, 0.183, 12.387, -37.6, 42.1s ID 48-52: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.848, -6.575, 0.014, 0.054 69.020, 0.502, 7.554, -28.4, 3.1s ID 49-53: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.826, -5.492, 0.017, 0.060 93.412, 0.087, 13.837, -40.0, 28.1s Refinement failed; continuing search without refined metrics. ID 50-54: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.736, -6.708, 0.015, 0.064 [refine-failed] ID 51-55: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.686, -6.278, 0.029, 0.088 ID 52-56: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.851, -6.568, 0.022, 0.071 69.941, 0.488, 7.757, -28.8, 11.9s ID 53-57: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.986, -6.813, 0.001, 0.073 3.638, 0.999, 0.021, 0.0, 3.3s ID 54-59: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.761, -6.709, 0.015, 0.071 90.109, 0.151, 12.875, -38.4, 52.6s ID 55-60: * 12 12 33 Pna21 4.59 4a 4a 4a , vol=270.3 ų 0.731, -6.658, 0.017, 0.039 89.306, 0.166, 12.647, -38.0, 29.4s Metrics: Wr=3.6331, R2=0.9986, Chi2=0.0209, score=0.0405, accepted=True, E=-6.8068, dE=0.0060 Early stop: excellent solution found. Final refinement results: Wr=3.6331, R2=0.9986, Chi2=0.0209 Best structure saved to 0510/cifs/Match_FSeY_33.cif Accepted solution: spg=33, Wr=3.6331, R2=0.9986, Chi2=0.0209, score=0.0405, E=-6.8068, dE=0.0060, Good fit found early: spg=33, R2=0.9986, Chi2=0.0209, dE_global=0.0060. Stopping search after pair 1/480 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 05.4s 2) Structure inference: 26m 23.0s Total: 37m 28.4s Best solution: spg=33, Wr=3.6331, R2=0.9986, Chi2=0.0209, score=0.0405, E=-6.8068, dE=0.0060, Return best result in spg=33. Best inferred-SG score observed: 0.0405