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CdO6Pt3_65
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCdO6Pt3
Crystal Systemorthorhombic
Input SG65
Solved SG55
R20.999
Chi20.017
Rwp/Wr3.0931
Statusaccepted
Valid Structures32
Candidates216
Total Time34m 39.3s
Search Details
Phase 1 SGs131
Phase 2 Pairs94
Refined Structures12
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
53 4 62 489.7 0.0002 592 21 0.155 7.318 6.484 10.320 54 3 15 528.4 0.0032 404 9 0.274 3.498 14.634 12.432 56.140 55 3 12 528.4 0.0032 399 11 0.298 3.498 14.634 12.432 56.140 56 1 60 530.8 0.0174 114 12 0.327 10.323 3.514 14.634 57 1 20 530.8 0.0174 125 12 0.342 14.634 3.514 10.323 58 1 20 533.2 0.0092 113 24 0.351 7.317 10.323 7.059 59 1 60 533.2 0.0092 116 24 0.356 7.317 10.323 7.059 60 1 60 530.8 0.0174 136 12 0.357 3.514 14.634 10.323 61 1 36 533.2 0.0092 140 24 0.391 7.317 10.323 7.059 62 3 15 438.8 0.0115 368 9 0.397 2.905 14.634 10.323 89.900 63 1 36 530.8 0.0174 177 12 0.407 3.514 14.634 10.323 64 1 58 533.2 0.0092 153 24 0.409 10.323 7.059 7.317 65 1 58 533.2 0.0092 153 24 0.409 7.059 10.323 7.317 66 3 15 437.8 0.0164 328 9 0.431 13.176 7.317 5.796 51.580 67 3 12 438.8 0.0115 336 12 0.433 2.905 14.634 10.323 89.900 68 1 58 530.8 0.0174 216 12 0.450 14.634 10.323 3.514 69 1 58 530.8 0.0174 216 12 0.450 10.323 14.634 3.514 70 3 12 521.0 0.0082 441 11 0.453 12.545 7.565 7.087 50.780 71 2 57 530.8 0.0174 248 12 0.482 10.323 3.514 14.634 72 3 12 453.6 0.0171 384 9 0.483 10.653 8.770 6.346 49.900 73 2 57 530.8 0.0174 249 12 0.483 3.514 14.634 10.323 74 3 15 453.6 0.0282 320 8 0.511 10.653 8.770 6.346 49.900 75 2 57 533.2 0.0092 260 24 0.533 7.317 10.323 7.059 76 3 63 533.2 0.0092 260 24 0.533 7.317 10.323 7.059 77 3 63 530.8 0.0174 324 12 0.551 3.514 14.634 10.323 78 3 12 437.8 0.0164 420 12 0.557 13.176 7.317 5.796 51.580 79 2 57 530.8 0.0174 347 12 0.570 10.323 14.634 3.514 80 2 57 530.8 0.0174 367 12 0.587 14.634 10.323 3.514 81 3 12 537.2 0.0321 321 9 0.619 5.943 15.142 6.462 67.500 82 3 15 440.1 0.0705 320 6 0.641 5.918 11.939 7.559 55.490 83 1 58 486.5 0.0213 315 21 0.733 6.100 29.056 2.745 84 1 58 486.5 0.0213 315 21 0.733 29.056 6.100 2.745 85 3 12 440.1 0.0705 318 9 0.763 5.918 11.939 7.559 55.490 86 4 62 530.8 0.0174 624 12 0.765 14.634 10.323 3.514 87 4 62 533.2 0.0092 600 24 0.809 10.323 7.059 7.317 88 4 62 533.2 0.0092 600 24 0.809 7.059 7.317 10.323 89 4 62 530.8 0.0174 792 12 0.862 14.634 3.514 10.323 90 4 62 530.8 0.0174 792 12 0.862 10.323 3.514 14.634 91 3 15 508.8 0.0852 340 8 0.868 8.977 10.323 7.476 47.250 92 3 12 478.8 0.0764 390 10 0.955 8.697 9.218 8.338 45.750 93 3 12 508.8 0.0852 375 11 1.053 8.977 10.323 7.476 47.250 94 4 62 486.5 0.0213 1136 21 1.393 6.100 2.745 29.056 [Pair 1/94] vol=244.8 ų, spg=59, dims= 10.320 7.318 3.242: 1 WP choices. WP #1: spg=59, count=2, dof=10, n_wps=7, wyckoff=[['2a'], ['4e', '4e', '2b', '2a'], ['4e', '2b']] [Pair 2/94] vol=244.8 ų, spg=59, dims= 7.318 10.320 3.242: 1 WP choices. WP #1: spg=59, count=2, dof=10, n_wps=7, wyckoff=[['2a'], ['4e', '4e', '2b', '2a'], ['4e', '2b']] [Pair 3/94] vol=244.8 ų, spg=55, dims= 10.320 7.318 3.242: 1 WP choices. WP #1: spg=55, count=1, dof=8, n_wps=6, wyckoff=[['2a'], ['4h', '4g', '4g'], ['4h', '2c']] ID 1-3: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.592, -4.860, 0.053, 0.088 ID 2-4: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.695, -5.174, 0.030, 0.085 ID 3-5: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.980, -5.278, 0.043, 0.086 3.185, 0.999, 0.018, 0.2, 9.9s [best-energy-ok] ID 4-8: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.680, -4.923, 0.068, 0.126 ID 5-9: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.537, -4.735, 0.040, 0.095 ID 6-10: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.743, -4.739, 0.013, 0.186 ID 7-12: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.985, -5.513, 0.002, 0.448 3.220, 0.999, 0.018, 0.2, 4.5s ID 8-14: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.909, -4.998, 0.064, 0.077 3.621, 0.999, 0.023, 0.0, 4.0s ID 9-15: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.982, -5.278, 0.041, 0.071 3.139, 0.999, 0.018, 0.2, 4.5s ID 10-19: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.981, -5.279, 0.042, 0.084 3.262, 0.999, 0.019, 0.2, 5.4s ID 11-20: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.988, -5.545, 0.008, 0.069 3.093, 0.999, 0.017, 0.3, 4.5s [best-energy-ok] ID 12-26: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.484, -4.830, 0.068, 0.078 ID 13-29: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.283, -4.358, 0.060, 0.088 ID 14-30: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.656, -4.924, 0.072, 0.076 ID 15-31: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.633, -5.123, 0.095, 0.064 ID 16-33: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.988, -5.543, 0.011, 0.233 3.215, 0.999, 0.018, 0.2, 3.9s ID 17-36: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.690, -4.756, 0.055, 0.087 ID 18-37: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.585, -4.816, 0.059, 0.066 ID 19-38: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.487, -5.064, 0.074, 0.090 ID 20-40: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.710, -5.174, 0.032, 0.075 71.334, 0.479, 9.053, -29.6, 23.5s ID 21-41: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.454, -4.776, 0.080, 0.182 ID 22-43: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.696, -5.039, 0.035, 0.067 ID 23-45: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.690, -4.756, 0.055, 0.092 ID 24-49: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.709, -5.175, 0.031, 0.067 71.521, 0.476, 9.100, -29.7, 24.9s ID 25-50: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.988, -5.545, 0.007, 0.077 3.217, 0.999, 0.018, 0.2, 4.1s ID 26-51: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.988, -5.545, 0.009, 0.071 3.218, 0.999, 0.018, 0.2, 4.2s ID 27-53: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.695, -5.054, 0.030, 0.212 ID 28-57: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.699, -5.040, 0.036, 0.073 ID 29-62: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.980, -5.278, 0.043, 0.040 3.184, 0.999, 0.018, 0.2, 4.5s ID 30-64: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.502, -4.830, 0.066, 0.066 ID 31-65: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.694, -4.844, 0.047, 0.085 Refinement failed; continuing search without refined metrics. ID 32-66: * 20 11 55 Pbam 10.77 2a 4h 4g 4g 4h 2c , vol=244.8 ų 0.703, -5.174, 0.030, 0.070 [refine-failed] Metrics: Wr=3.0931, R2=0.9990, Chi2=0.0170, score=0.2579, accepted=True, E=-5.5453, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.0931, R2=0.9990, Chi2=0.0170 Best structure saved to 0510/cifs/Match_CdO6Pt3_55.cif Accepted solution: spg=55, Wr=3.0931, R2=0.9990, Chi2=0.0170, score=0.2579, E=-5.5453, dE=0.0000, Good fit found early: spg=55, R2=0.9990, Chi2=0.0170, dE_global=0.0000. Stopping search after pair 3/94 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 33.4s 2) Structure inference: 26m 05.9s Total: 34m 39.3s Best solution: spg=55, Wr=3.0931, R2=0.9990, Chi2=0.0170, score=0.2579, E=-5.5453, dE=0.0000, Return best result in spg=55. Best inferred-SG score observed: 0.2579