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BiO2Pr2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBiO2Pr2
Crystal Systemtetragonal
Input SG139
Solved SG60
R20.9987
Chi20.0121
Rwp/Wr3.5773
Statusaccepted
Valid Structures38
Candidates1483
Total Time26m 06.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs619
Refined Structures31
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
587 5 62 474.9 0.0764 411 23 2.883 14.211 6.279 5.322 588 4 38 474.9 0.0764 416 23 2.900 5.322 6.279 14.211 589 4 63 1421.1 0.0198 822 11 2.908 5.322 18.847 14.167 590 3 55 488.3 0.1276 405 15 2.910 7.807 20.006 3.126 591 3 55 488.3 0.1276 405 15 2.910 20.006 7.807 3.126 592 2 63 957.1 0.0479 352 20 2.941 4.724 24.610 8.233 593 5 62 474.9 0.0764 430 23 2.949 14.211 5.322 6.279 594 5 62 474.9 0.0764 430 23 2.949 6.279 5.322 14.211 595 10 63 475.3 0.0832 498 19 3.000 5.309 14.211 6.300 596 2 60 957.1 0.0479 384 20 3.072 4.724 24.610 8.233 597 10 63 475.3 0.0848 496 20 3.090 6.300 14.211 5.309 598 5 62 990.1 0.0114 1090 22 3.105 12.184 5.744 14.146 599 5 62 990.1 0.0114 1090 22 3.105 14.146 5.744 12.184 600 2 60 957.1 0.0535 304 24 3.117 8.233 4.724 24.610 601 2 63 997.2 0.0627 272 23 3.141 7.111 4.947 28.350 602 4 63 1486.3 0.0162 648 19 3.147 15.142 15.940 6.158 603 2 25 458.1 0.1064 464 20 3.213 3.973 5.503 20.952 604 2 60 813.2 0.0396 424 29 3.294 7.047 28.422 4.060 605 5 62 458.1 0.1064 493 20 3.312 3.973 5.503 20.952 606 4 38 488.3 0.1276 562 15 3.428 3.126 7.807 20.006 607 5 62 458.1 0.1064 531 20 3.437 5.503 3.973 20.952 608 5 62 488.3 0.1276 573 15 3.461 20.006 3.126 7.807 609 2 63 813.2 0.0900 368 19 3.480 7.047 28.422 4.060 610 5 62 967.0 0.0129 1420 21 3.590 5.379 6.158 29.192 611 5 62 967.0 0.0129 1450 21 3.628 29.192 5.379 6.158 612 5 62 967.0 0.0129 1450 21 3.628 6.158 5.379 29.192 613 10 63 488.3 0.1276 666 15 3.731 7.807 20.006 3.126 614 5 62 936.9 0.0144 1370 24 3.870 5.739 5.744 28.422 615 5 62 936.9 0.0144 1370 24 3.870 28.422 5.739 5.744 616 5 62 957.1 0.0479 1200 20 5.430 24.610 8.233 4.724 617 5 62 957.1 0.0479 1320 20 5.695 8.233 4.724 24.610 618 5 62 997.2 0.0544 1350 23 6.613 4.947 7.111 28.350 619 5 62 997.2 0.0544 1440 23 6.830 7.111 4.947 28.350 [Pair 1/619] vol=233.6 ų, spg=58, dims= 4.060 4.061 14.172: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['2d'], ['4g'], ['4g']] [Pair 2/619] vol=233.6 ų, spg=59, dims= 14.172 4.061 4.060: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['2a'], ['4e'], ['4e']] [Pair 3/619] vol=467.2 ų, spg=58, dims= 5.743 5.741 14.171: 1 WP choices. WP #1: spg=58, count=3, dof=10, n_wps=5, wyckoff=[['4g'], ['4g', '4g'], ['4g', '4g']] [Pair 4/619] vol=467.2 ų, spg=60, dims= 5.743 5.741 14.171: 1 WP choices. WP #1: spg=60, count=1, dof=7, n_wps=3, wyckoff=[['4c'], ['8d'], ['8d']] ID 1-1: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.930, -5.153, 0.018, 0.091 6.349, 0.996, 0.038, -1.1, 12.1s [best-energy-ok] ID 2-2: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.172, 0.007, 0.234 3.582, 0.999, 0.012, 0.1, 4.2s [best-energy-ok] ID 3-3: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.173, 0.005, 0.385 3.601, 0.999, 0.012, 0.1, 5.7s ID 4-4: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.175, 0.010, 0.071 3.588, 0.999, 0.012, 0.1, 4.0s ID 5-5: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.175, 0.010, 0.096 3.586, 0.999, 0.012, 0.1, 4.3s Refinement failed; continuing search without refined metrics. ID 6-6: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.863, -5.448, 0.016, 0.097 [refine-failed] ID 7-8: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.174, 0.010, 0.138 3.587, 0.999, 0.012, 0.1, 11.7s ID 8-9: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.172, 0.007, 0.256 3.583, 0.999, 0.012, 0.1, 4.1s ID 9-11: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.175, 0.009, 0.087 3.591, 0.999, 0.012, 0.1, 3.9s ID 10-12: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.176, 0.009, 0.098 3.588, 0.999, 0.012, 0.1, 4.3s ID 11-13: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.175, 0.010, 0.076 3.583, 0.999, 0.012, 0.1, 4.2s ID 12-14: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.174, 0.010, 0.131 3.584, 0.999, 0.012, 0.1, 4.7s ID 13-15: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.176, 0.011, 0.067 3.589, 0.999, 0.012, 0.1, 4.2s ID 14-18: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.565, -6.589, 0.071, 0.082 ID 15-19: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.570, -6.591, 0.068, 0.068 ID 16-20: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.319, -5.342, 0.034, 0.193 ID 17-22: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.174, 0.009, 0.089 3.584, 0.999, 0.012, 0.1, 4.0s ID 18-23: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.175, 0.010, 0.074 3.596, 0.999, 0.012, 0.1, 4.1s ID 19-24: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.175, 0.010, 0.115 3.589, 0.999, 0.012, 0.1, 4.3s ID 20-25: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.173, 0.006, 0.386 3.586, 0.999, 0.012, 0.1, 4.0s ID 21-26: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.175, 0.010, 0.122 3.583, 0.999, 0.012, 0.1, 4.4s ID 22-27: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.417, -5.486, 0.054, 0.065 ID 23-28: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.174, 0.007, 0.276 3.589, 0.999, 0.012, 0.1, 4.2s ID 24-29: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.175, 0.010, 0.099 3.577, 0.999, 0.012, 0.1, 4.3s [best-energy-ok] ID 25-30: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.569, -6.590, 0.068, 0.073 ID 26-33: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.175, 0.010, 0.072 3.584, 0.999, 0.012, 0.1, 4.2s ID 27-35: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.977, -7.055, 0.010, 0.486 3.584, 0.999, 0.012, 0.1, 4.5s ID 28-36: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.176, 0.011, 0.060 3.587, 0.999, 0.012, 0.1, 4.4s ID 29-37: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.175, 0.011, 0.085 3.585, 0.999, 0.012, 0.1, 4.1s ID 30-38: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.176, 0.011, 0.097 3.583, 0.999, 0.012, 0.1, 6.3s ID 31-40: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.173, 0.005, 0.407 3.585, 0.999, 0.012, 0.1, 3.9s ID 32-42: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.176, 0.012, 0.136 3.588, 0.999, 0.012, 0.1, 4.6s ID 33-47: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.567, -6.590, 0.070, 0.088 ID 34-49: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.173, 0.006, 0.365 3.584, 0.999, 0.012, 0.1, 3.8s ID 35-50: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.176, 0.010, 0.056 3.585, 0.999, 0.012, 0.1, 4.3s ID 36-51: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.175, 0.009, 0.088 3.587, 0.999, 0.012, 0.1, 4.3s ID 37-52: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.175, 0.011, 0.092 3.585, 0.999, 0.012, 0.1, 4.0s ID 38-53: * 20 10 60 Pbcn 7.43 4c 8d 8d , vol=467.2 ų 0.986, -7.175, 0.010, 0.118 3.587, 0.999, 0.012, 0.1, 4.4s Metrics: Wr=3.5773, R2=0.9987, Chi2=0.0121, score=0.0647, accepted=True, E=-7.1751, dE=0.0005 Early stop: excellent solution found. Final refinement results: Wr=3.5773, R2=0.9987, Chi2=0.0121 Best structure saved to 0510/cifs/Match_BiO2Pr2_60.cif Accepted solution: spg=60, Wr=3.5773, R2=0.9987, Chi2=0.0121, score=0.0647, E=-7.1751, dE=0.0005, Good fit found early: spg=60, R2=0.9987, Chi2=0.0121, dE_global=0.0005. Stopping search after pair 4/619 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 23.6s 2) Structure inference: 11m 42.5s Total: 26m 06.1s Best solution: spg=60, Wr=3.5773, R2=0.9987, Chi2=0.0121, score=0.0647, E=-7.1751, dE=0.0005, Return best result in spg=60. Best inferred-SG score observed: 0.0647