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B2LuRu_62
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2LuRu
Crystal Systemorthorhombic
Input SG62
Solved SG19
R20.9989
Chi20.019
Rwp/Wr3.2174
Statusaccepted
Valid Structures55
Candidates100
Total Time27m 43.6s
Search Details
Phase 1 SGs52
Phase 2 Pairs54
Refined Structures41
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
37 4 13 193.2 0.0023 200 8 0.087 5.260 5.832 6.297 90.000 38 1 19 386.2 0.0003 176 30 0.098 5.265 11.663 6.290 39 1 33 386.2 0.0003 176 30 0.098 11.663 5.265 6.290 40 1 33 386.2 0.0003 176 30 0.098 11.663 6.290 5.265 41 4 13 193.1 0.0022 208 11 0.100 5.832 6.297 5.260 89.990 42 1 61 772.3 0.0003 216 14 0.102 10.527 12.581 5.832 43 1 61 772.3 0.0003 216 14 0.102 5.832 10.527 12.581 44 1 61 772.3 0.0003 216 14 0.102 12.581 5.832 10.527 45 4 11 193.2 0.0023 334 8 0.113 6.297 5.832 5.260 90.000 46 4 11 193.1 0.0022 308 11 0.122 5.832 6.297 5.260 89.990 47 3 62 386.2 0.0003 354 30 0.138 11.663 6.290 5.265 48 3 62 386.2 0.0003 372 30 0.142 11.663 5.265 6.290 49 1 3 192.3 0.0500 112 13 0.277 5.824 5.260 8.546 47.280 50 1 13 387.6 0.0102 178 17 0.297 13.308 5.260 6.296 61.570 51 1 14 387.6 0.0102 192 17 0.309 13.308 5.260 6.296 61.570 52 1 4 192.3 0.0500 144 13 0.314 5.824 5.260 8.546 47.280 53 4 62 579.3 0.0005 878 30 0.328 17.498 5.265 6.288 54 4 11 192.3 0.0500 392 13 0.518 5.824 5.260 8.546 47.280 [Pair 1/54] vol=193.1 ų, spg=47, dims= 6.291 5.831 5.265: 2 WP choices. WP #1: spg=47, count=1, dof=6, n_wps=9, wyckoff=[['2t', '2s', '2o', '1e', '1c'], ['2p', '1g', '1a'], ['4u']] WP #2: spg=47, count=1, dof=6, n_wps=9, wyckoff=[['2t', '2s', '2o', '1e', '1c'], ['4u'], ['2p', '1g', '1a']] [Pair 2/54] vol=193.1 ų, spg=47, dims= 6.291 5.265 5.831: 2 WP choices. WP #1: spg=47, count=1, dof=6, n_wps=9, wyckoff=[['2t', '2s', '2o', '1e', '1c'], ['2p', '1g', '1a'], ['4u']] WP #2: spg=47, count=1, dof=6, n_wps=9, wyckoff=[['2t', '2s', '2o', '1e', '1c'], ['4u'], ['2p', '1g', '1a']] [Pair 3/54] vol=193.1 ų, spg=19, dims= 5.831 5.265 6.291: 1 WP choices. WP #1: spg=19, count=28, dof=12, n_wps=4, wyckoff=[['4a', '4a'], ['4a'], ['4a']] ID 1-1: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.842, -7.188, 0.100, 0.083 90.177, 0.156, 14.949, -38.8, 9.1s [best-energy-ok] ID 2-2: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.919, -7.234, 0.095, 0.062 69.963, 0.492, 8.998, -29.0, 7.4s [best-energy-ok] ID 3-3: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.925, -7.432, 0.023, 0.042 20.020, 0.958, 0.737, -6.7, 34.7s [best-energy-ok] ID 4-4: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.917, -7.235, 0.097, 0.061 70.442, 0.485, 9.122, -29.3, 6.3s ID 5-5: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.834, -7.183, 0.090, 0.092 67.776, 0.523, 8.445, -28.0, 9.1s ID 6-6: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.727, -7.146, 0.056, 0.094 80.666, 0.325, 11.962, -34.2, 3.3s ID 7-7: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.874, -7.226, 0.125, 0.071 83.542, 0.276, 12.830, -35.6, 36.4s ID 8-8: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.920, -7.432, 0.024, 0.074 25.107, 0.935, 1.159, -8.9, 11.7s ID 9-9: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.943, -7.431, 0.020, 0.123 16.176, 0.973, 0.481, -5.1, 3.9s [best-energy-ok] ID 10-10: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.365, -4.938, 0.011, 0.108 ID 11-11: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.430, -4.746, 0.032, 0.390 ID 12-13: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.676, -4.813, 0.005, 0.264 ID 13-14: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.906, -7.270, 0.067, 0.064 72.417, 0.456, 9.641, -30.2, 6.4s ID 14-15: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.906, -7.260, 0.066, 0.073 76.328, 0.396, 10.710, -32.1, 5.3s ID 15-17: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.726, -7.147, 0.055, 0.068 80.203, 0.333, 11.825, -33.9, 11.9s ID 16-18: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.989, -7.462, 0.001, 0.087 3.218, 0.999, 0.019, 0.2, 3.1s [best-energy-ok] ID 17-19: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.835, -7.153, 0.121, 0.091 74.931, 0.417, 10.322, -31.4, 13.7s ID 18-20: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.989, -7.462, 0.001, 0.081 3.218, 0.999, 0.019, 0.2, 2.8s ID 19-21: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.682, -7.287, 0.016, 0.056 ID 20-22: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.914, -7.235, 0.101, 0.090 72.816, 0.450, 9.747, -30.4, 7.2s ID 21-23: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.661, -7.288, 0.010, 0.065 ID 22-24: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.928, -7.432, 0.023, 0.069 21.233, 0.953, 0.829, -7.2, 10.6s ID 23-25: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.716, -7.146, 0.056, 0.077 80.433, 0.329, 11.893, -34.1, 47.5s ID 24-26: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.663, -7.288, 0.010, 0.067 ID 25-28: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.676, -7.287, 0.015, 0.052 ID 26-29: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.724, -7.146, 0.056, 0.077 80.653, 0.325, 11.958, -34.2, 11.6s ID 27-30: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.734, -7.185, 0.088, 0.054 81.216, 0.316, 12.126, -34.4, 8.9s ID 28-31: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.824, -7.223, 0.054, 0.072 86.268, 0.228, 13.682, -36.9, 4.4s ID 29-32: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.989, -7.463, 0.000, 0.059 3.217, 0.999, 0.019, 0.2, 3.4s [best-energy-ok] ID 30-33: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.989, -7.462, 0.002, 0.082 3.234, 0.999, 0.019, 0.2, 3.5s ID 31-34: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.795, -7.103, 0.129, 0.081 84.295, 0.263, 13.063, -35.9, 16.1s ID 32-35: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.641, -7.307, 0.042, 0.090 ID 33-36: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.989, -7.462, 0.001, 0.088 3.220, 0.999, 0.019, 0.2, 2.9s ID 34-37: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.989, -7.462, 0.001, 0.065 3.221, 0.999, 0.019, 0.2, 3.2s ID 35-39: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.541, -4.800, 0.050, 0.086 ID 36-40: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.538, -4.866, 0.066, 0.134 ID 37-42: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.990, -7.462, 0.000, 0.074 3.226, 0.999, 0.019, 0.2, 3.2s ID 38-43: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.989, -7.462, 0.000, 0.074 3.220, 0.999, 0.019, 0.2, 3.2s ID 39-45: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.805, -7.129, 0.142, 0.092 85.388, 0.244, 13.404, -36.5, 10.5s ID 40-46: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.809, -7.105, 0.128, 0.082 82.156, 0.300, 12.408, -34.9, 23.7s ID 41-47: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.588, -7.073, 0.145, 0.092 ID 42-48: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.861, -7.192, 0.097, 0.090 87.826, 0.200, 14.180, -37.7, 10.3s ID 43-50: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.848, -7.145, 0.096, 0.063 84.087, 0.266, 12.998, -35.8, 5.9s ID 44-51: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.730, -7.144, 0.058, 0.082 81.248, 0.315, 12.135, -34.5, 3.3s ID 45-52: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.642, -7.306, 0.041, 0.079 ID 46-55: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.619, -7.141, 0.118, 0.072 ID 47-56: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.989, -7.462, 0.000, 0.083 3.224, 0.999, 0.019, 0.2, 3.1s ID 48-57: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.846, -7.127, 0.129, 0.087 73.750, 0.436, 9.999, -30.8, 9.5s ID 49-58: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.779, -7.207, 0.092, 0.059 80.845, 0.322, 12.015, -34.3, 1.4s ID 50-59: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.989, -7.462, 0.002, 0.074 3.228, 0.999, 0.019, 0.2, 3.2s ID 51-60: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.931, -7.432, 0.022, 0.066 100.000, -0.127, 19.968, -44.2, 21.7s ID 52-61: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.862, -7.146, 0.097, 0.091 82.914, 0.287, 12.638, -35.3, 4.5s ID 53-62: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.696, -7.099, 0.084, 0.090 ID 54-63: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.928, -7.432, 0.023, 0.068 16.107, 0.973, 0.477, -5.1, 24.8s ID 55-64: * 16 15 19 P212121 10.24 4a 4a 4a 4a , vol=193.1 ų 0.855, -6.800, 0.116, 0.077 65.067, 0.561, 7.783, -26.7, 13.1s Metrics: Wr=3.2174, R2=0.9989, Chi2=0.0190, score=0.2076, accepted=True, E=-7.4626, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.2174, R2=0.9989, Chi2=0.0190 Best structure saved to 0510/cifs/Match_B2LuRu_19.cif Accepted solution: spg=19, Wr=3.2174, R2=0.9989, Chi2=0.0190, score=0.2076, E=-7.4626, dE=0.0000, Good fit found early: spg=19, R2=0.9989, Chi2=0.0190, dE_global=0.0000. Stopping search after pair 3/54 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 02.0s 2) Structure inference: 18m 41.6s Total: 27m 43.6s Best solution: spg=19, Wr=3.2174, R2=0.9989, Chi2=0.0190, score=0.2076, E=-7.4626, dE=0.0000, Return best result in spg=19. Best inferred-SG score observed: 0.2076