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BaN2_15
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaN2
Crystal Systemmonoclinic
Input SG15
Solved SG15
R20.9985
Chi20.0307
Rwp/Wr3.7578
Statusaccepted
Valid Structures35
Candidates1248
Total Time36m 37.5s
Search Details
Phase 1 SGs58
Phase 2 Pairs563
Refined Structures8
Refine Failures10
Reached maximum structure limit and Stop further generation.
Log Preview
535 5 58 968.1 0.0161 955 21 2.642 3.845 28.070 8.969 536 5 58 968.1 0.0161 955 21 2.642 28.070 3.845 8.969 537 3 51 1000.4 0.0167 735 27 2.695 3.825 9.440 27.705 538 3 26 482.6 0.0538 873 19 2.753 3.832 28.085 4.484 539 4 51 968.1 0.0136 926 28 2.788 3.845 8.969 28.070 540 2 26 860.1 0.0245 674 27 2.791 7.171 26.593 4.511 541 7 62 922.9 0.0118 1528 20 2.814 4.484 7.328 28.085 542 3 51 1067.8 0.0281 827 16 2.833 8.603 3.921 31.659 543 3 26 482.6 0.0508 849 22 2.846 4.484 28.085 3.832 544 7 62 922.9 0.0128 1642 18 2.863 28.085 4.484 7.328 545 3 58 1067.8 0.0197 712 26 2.872 31.659 3.921 8.603 546 3 58 1067.8 0.0197 712 26 2.872 3.921 31.659 8.603 547 4 51 968.1 0.0155 961 26 2.889 8.969 3.845 28.070 548 7 62 920.6 0.0293 824 19 2.897 8.979 11.555 8.873 549 3 62 1152.9 0.0166 1170 17 2.921 35.701 3.863 8.360 550 7 62 482.4 0.0879 850 15 2.955 4.484 3.830 28.085 551 7 62 927.7 0.0113 1642 22 3.005 7.366 4.484 28.085 552 7 63 1154.5 0.0189 976 20 3.034 14.255 14.027 5.774 553 5 51 674.3 0.0245 1064 26 3.049 7.559 3.163 28.206 554 2 26 860.1 0.0245 734 30 3.062 4.511 26.593 7.171 555 7 62 968.1 0.0164 1490 18 3.089 28.070 8.969 3.845 556 7 62 920.6 0.0293 938 19 3.091 8.873 8.979 11.555 557 4 51 860.1 0.0245 877 27 3.184 4.511 7.171 26.593 558 3 62 1067.8 0.0197 942 25 3.241 3.921 8.603 31.659 559 4 51 860.1 0.0245 898 30 3.387 7.171 4.511 26.593 560 7 62 964.5 0.0174 1490 23 3.549 3.831 8.972 28.064 561 6 58 699.1 0.0390 912 30 3.706 13.148 14.726 3.610 562 6 58 699.1 0.0390 912 30 3.706 14.726 13.148 3.610 563 7 62 968.1 0.0170 1680 23 3.739 8.969 3.845 28.070 [Pair 1/563] vol=230.8 ų, spg=5, dims= 7.263 4.487 7.337 74.920: 1 WP choices. WP #1: spg=5, count=3, dof=4, n_wps=2, wyckoff=[['2b'], ['4c']] ID 1-1: * 6 8 5 C2 2.38 2b 4c , vol=230.8 ų 0.822, -3.448, 0.057, 0.091 70.338, 0.478, 10.763, -29.6, 57.1s [best-energy-ok] ID 2-2: * 6 8 5 C2 2.38 2b 4c , vol=230.8 ų 0.621, -5.639, 0.102, 0.091 ID 3-4: * 6 8 5 C2 2.38 2b 4c , vol=230.8 ų 0.658, -4.486, 0.000, 0.053 Refinement failed; continuing search without refined metrics. ID 4-5: * 6 8 5 C2 2.38 2b 4c , vol=230.8 ų 0.863, -6.168, 0.007, 0.067 [refine-failed] ID 5-6: * 6 8 5 C2 2.38 2b 4c , vol=230.8 ų 0.647, -4.490, 0.002, 0.048 ID 6-9: * 6 8 5 C2 2.38 2b 4c , vol=230.8 ų 0.619, -5.642, 0.103, 0.071 ID 7-10: * 6 8 5 C2 2.38 2b 4c , vol=230.8 ų 0.658, -4.486, 0.000, 0.065 ID 8-11: * 6 8 5 C2 2.38 2b 4c , vol=230.8 ų 0.660, -4.485, 0.000, 0.063 ID 9-12: * 6 8 5 C2 2.38 2b 4c , vol=230.8 ų 0.648, -4.489, 0.002, 0.105 ID 10-13: * 6 8 5 C2 2.38 2b 4c , vol=230.8 ų 0.621, -5.639, 0.102, 0.091 ID 11-16: * 6 8 5 C2 2.38 2b 4c , vol=230.8 ų 0.646, -4.489, 0.003, 0.099 ID 12-17: * 6 8 5 C2 2.38 2b 4c , vol=230.8 ų 0.618, -5.643, 0.104, 0.042 ID 13-19: * 6 8 5 C2 2.38 2b 4c , vol=230.8 ų 0.764, -3.552, 0.002, 0.084 Refinement failed; continuing search without refined metrics. ID 14-20: * 6 8 5 C2 2.38 2b 4c , vol=230.8 ų 0.751, -6.275, 0.008, 0.039 [refine-failed] ID 15-21: * 6 8 5 C2 2.38 2b 4c , vol=230.8 ų 0.658, -4.486, 0.000, 0.053 ID 16-22: * 6 8 5 C2 2.38 2b 4c , vol=230.8 ų 0.648, -4.489, 0.002, 0.105 Metrics: Wr=70.3376, R2=0.4783, Chi2=10.7634, score=-29.5703, accepted=False, E=-3.4477, dE=2.8269 Final refinement results: Wr=70.3376, R2=0.4783, Chi2=10.7634 Best structure saved to 0518/cifs/Match_BaN2_5.cif [Pair 2/563] vol=230.8 ų, spg=15, dims= 7.263 4.487 7.337 74.920: 4 WP choices. WP #1: spg=15, count=32, dof=4, n_wps=2, wyckoff=[['4e'], ['8f']] ID 17-2: * 12 8 15 C2/c 4.76 4e 8f , vol=230.8 ų 0.664, -6.609, 0.010, 0.092 ID 18-3: * 12 8 15 C2/c 4.76 4e 8f , vol=230.8 ų 0.796, -6.632, 0.001, 0.139 80.395, 0.318, 14.061, -34.5, 13.0s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 19-4: * 12 8 15 C2/c 4.76 4e 8f , vol=230.8 ų 0.901, -5.841, 0.180, 0.065 [refine-failed] ID 20-5: * 12 8 15 C2/c 4.76 4e 8f , vol=230.8 ų 0.663, -6.611, 0.011, 0.041 Refinement failed; continuing search without refined metrics. ID 21-6: * 12 8 15 C2/c 4.76 4e 8f , vol=230.8 ų 0.910, -5.743, 0.186, 0.322 [refine-failed] ID 22-7: * 12 8 15 C2/c 4.76 4e 8f , vol=230.8 ų 0.985, -6.708, 0.003, 0.157 3.758, 0.999, 0.031, -0.0, 11.8s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 23-9: * 12 8 15 C2/c 4.76 4e 8f , vol=230.8 ų 0.901, -5.839, 0.179, 0.077 [refine-failed] ID 24-10: * 12 8 15 C2/c 4.76 4e 8f , vol=230.8 ų 0.605, -4.998, 0.010, 0.083 ID 25-11: * 12 8 15 C2/c 4.76 4e 8f , vol=230.8 ų 0.984, -6.707, 0.001, 0.188 3.759, 0.999, 0.031, -0.0, 12.4s Refinement failed; continuing search without refined metrics. ID 26-12: * 12 8 15 C2/c 4.76 4e 8f , vol=230.8 ų 0.921, -5.751, 0.174, 0.104 [refine-failed] ID 27-13: * 12 8 15 C2/c 4.76 4e 8f , vol=230.8 ų 0.664, -6.609, 0.010, 0.092 Refinement failed; continuing search without refined metrics. ID 28-14: * 12 8 15 C2/c 4.76 4e 8f , vol=230.8 ų 0.901, -5.841, 0.178, 0.029 [refine-failed] ID 29-15: * 12 8 15 C2/c 4.76 4e 8f , vol=230.8 ų 0.982, -6.707, 0.012, 0.247 7.201, 0.995, 0.113, -1.4, 15.2s Refinement failed; continuing search without refined metrics. ID 30-16: * 12 8 15 C2/c 4.76 4e 8f , vol=230.8 ų 0.924, -5.727, 0.174, 0.172 [refine-failed] ID 31-17: * 12 8 15 C2/c 4.76 4e 8f , vol=230.8 ų 0.840, -6.633, 0.008, 0.076 73.481, 0.431, 11.747, -31.1, 11.5s ID 32-18: * 12 8 15 C2/c 4.76 4e 8f , vol=230.8 ų 0.818, -6.634, 0.002, 0.045 77.306, 0.370, 13.002, -33.0, 3.8s ID 33-19: * 12 8 15 C2/c 4.76 4e 8f , vol=230.8 ų 0.980, -6.654, 0.024, 0.034 10.119, 0.989, 0.223, -2.6, 3.8s Refinement failed; continuing search without refined metrics. ID 34-21: * 12 8 15 C2/c 4.76 4e 8f , vol=230.8 ų 0.901, -5.841, 0.180, 0.065 [refine-failed] Refinement failed; continuing search without refined metrics. ID 35-22: * 12 8 15 C2/c 4.76 4e 8f , vol=230.8 ų 0.893, -5.676, 0.181, 0.187 [refine-failed] Metrics: Wr=3.7578, R2=0.9985, Chi2=0.0307, score=-0.0115, accepted=True, E=-6.7082, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.7578, R2=0.9985, Chi2=0.0307 Best structure saved to 0518/cifs/Match_BaN2_15.cif Accepted solution: spg=15, Wr=3.7578, R2=0.9985, Chi2=0.0307, score=-0.0115, E=-6.7082, dE=0.0000, Good fit found early: spg=15, R2=0.9985, Chi2=0.0307, dE_global=0.0000. Stopping search after pair 2/563 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 19m 27.1s 2) Structure inference: 17m 10.5s Total: 36m 37.5s Best solution: spg=15, Wr=3.7578, R2=0.9985, Chi2=0.0307, score=-0.0115, E=-6.7082, dE=0.0000, Return best result in spg=15. Best inferred-SG score observed: -0.0115