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BBe2FO3_167
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBBe2FO3
Crystal Systemtrigonal
Input SG167
Solved SG167
R20.9946
Chi20.0658
Rwp/Wr5.8508
Statusaccepted
Valid Structures13
Candidates103
Total Time16m 16.1s
Search Details
Phase 1 SGs151
Phase 2 Pairs66
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 2 167 436.9 0.0003 58 3 0.021 4.470 25.252 2 1 166 436.9 0.0003 79 3 0.025 4.470 25.252 3 2 193 436.9 0.0003 48 9 0.031 4.470 25.252 4 1 160 436.9 0.0003 212 3 0.041 4.470 25.252 5 1 51 218.7 0.0023 50 13 0.061 25.274 3.872 2.235 6 2 176 436.9 0.0003 214 11 0.071 4.470 25.252 7 1 51 218.7 0.0023 280 11 0.136 3.872 2.235 25.274 8 4 57 218.7 0.0023 586 5 0.139 2.235 25.274 3.872 9 2 17 218.7 0.0023 320 13 0.155 3.872 2.235 25.274 10 2 17 218.7 0.0023 408 12 0.170 25.274 2.235 3.872 11 1 51 267.8 0.0203 50 22 0.208 25.274 3.872 2.737 12 1 51 267.8 0.0203 60 22 0.228 25.274 2.737 3.872 13 1 51 267.8 0.0203 60 22 0.228 2.737 25.274 3.872 14 1 51 354.0 0.0165 117 16 0.289 2.235 16.001 9.900 15 1 33 267.8 0.0204 210 13 0.333 25.274 2.737 3.872 16 1 58 267.8 0.0204 196 15 0.344 3.872 25.274 2.737 17 1 58 267.8 0.0204 196 15 0.344 25.274 3.872 2.737 18 1 33 267.8 0.0204 210 14 0.345 25.274 3.872 2.737 19 1 51 354.0 0.0195 187 16 0.391 2.235 9.900 16.001 20 2 30 267.8 0.0204 264 16 0.412 25.274 3.872 2.737 21 1 51 354.5 0.0495 117 14 0.422 16.036 2.235 9.892 22 1 19 267.8 0.0203 210 22 0.426 25.274 2.737 3.872 23 4 57 267.8 0.0203 236 22 0.452 3.872 2.737 25.274 24 1 51 339.6 0.0282 186 18 0.468 8.421 2.446 16.485 25 2 17 267.8 0.0203 320 22 0.526 3.872 2.737 25.274 26 2 17 354.0 0.0165 370 17 0.530 16.001 9.900 2.235 27 1 61 655.9 0.0117 217 25 0.578 6.606 4.567 21.741 28 1 60 655.9 0.0117 217 25 0.578 6.606 4.567 21.741 29 1 61 655.9 0.0117 217 25 0.578 21.741 6.606 4.567 30 1 61 655.9 0.0117 217 25 0.578 4.567 21.741 6.606 31 2 17 267.8 0.0203 408 22 0.594 25.274 2.737 3.872 32 2 17 267.8 0.0203 412 22 0.597 3.872 25.274 2.737 33 1 60 655.9 0.0117 217 28 0.611 4.567 21.741 6.606 34 2 17 339.6 0.0282 332 18 0.625 2.446 16.485 8.421 35 1 61 655.9 0.0198 217 19 0.627 4.567 6.606 21.741 36 1 60 655.9 0.0198 217 19 0.627 4.567 6.606 21.741 37 1 61 655.9 0.0198 217 19 0.627 6.606 21.741 4.567 38 1 61 655.9 0.0198 217 19 0.627 21.741 4.567 6.606 39 1 60 655.9 0.0198 217 19 0.627 6.606 21.741 4.567 40 2 30 354.5 0.0546 240 14 0.629 9.892 16.036 2.235 41 5 62 267.8 0.0204 771 13 0.639 25.274 3.872 2.737 42 2 64 655.9 0.0198 236 19 0.654 6.606 21.741 4.567 43 5 62 267.8 0.0204 794 14 0.671 25.274 2.737 3.872 44 2 30 267.8 0.0203 540 22 0.684 3.872 2.737 25.274 45 2 17 354.5 0.0495 314 15 0.715 9.892 2.235 16.036 46 1 61 707.2 0.0216 189 25 0.716 10.928 4.898 13.212 47 1 61 707.2 0.0216 189 25 0.716 4.898 13.212 10.928 48 1 61 707.2 0.0216 189 25 0.716 13.212 10.928 4.898 49 1 60 707.2 0.0216 189 27 0.743 4.898 13.212 10.928 50 1 60 707.2 0.0216 189 28 0.756 10.928 4.898 13.212 51 1 60 661.1 0.0258 175 29 0.768 10.604 7.404 8.421 52 1 72 707.2 0.0592 123 22 0.813 10.928 13.212 4.898 53 1 72 707.2 0.0592 123 22 0.813 13.212 10.928 4.898 54 1 61 661.1 0.0563 175 18 0.836 10.604 7.404 8.421 55 1 61 661.1 0.0563 175 18 0.836 8.421 10.604 7.404 56 1 61 661.1 0.0563 175 18 0.836 7.404 8.421 10.604 57 1 60 661.1 0.0563 175 18 0.836 8.421 10.604 7.404 58 1 60 661.1 0.0563 175 18 0.836 7.404 8.421 10.604 59 2 64 661.1 0.0563 184 18 0.857 8.421 10.604 7.404 60 4 57 354.5 0.0546 553 13 0.922 9.892 16.036 2.235 61 2 64 655.9 0.0840 240 12 0.947 4.567 21.741 6.606 62 2 36 655.9 0.0198 510 19 0.961 6.606 21.741 4.567 63 1 60 707.2 0.0592 189 22 1.008 10.928 13.212 4.898 64 1 60 707.2 0.0592 189 22 1.008 13.212 10.928 4.898 65 2 36 661.1 0.0563 386 18 1.242 8.421 10.604 7.404 66 2 36 655.9 0.0504 526 16 1.306 4.567 21.741 6.606 [Pair 1/66] vol=436.9 ų, spg=167, dims= 4.470 25.252: 2 WP choices. WP #1: spg=167, count=1, dof=2, n_wps=4, wyckoff=[['6a'], ['12c'], ['6b'], ['18e']] ID 1-2: * 42 4 167 R-3c 2.19 6a 12c 6b 18e , vol=436.9 ų 0.882, -7.234, 0.001, 0.091 5.851, 0.995, 0.066, -0.9, 9.1s [best-energy-ok] ID 2-3: * 42 4 167 R-3c 2.19 6a 12c 6b 18e , vol=436.9 ų 0.812, -4.927, 0.038, 0.052 17.007, 0.955, 0.556, -5.5, 3.0s ID 3-4: * 42 4 167 R-3c 2.19 6a 12c 6b 18e , vol=436.9 ų 0.812, -4.927, 0.034, 0.079 23.266, 0.915, 1.040, -8.1, 4.0s ID 4-6: * 42 4 167 R-3c 2.19 6a 12c 6b 18e , vol=436.9 ų 0.678, -4.544, 0.149, 0.111 ID 5-8: * 42 4 167 R-3c 2.19 6a 12c 6b 18e , vol=436.9 ų 0.678, -4.544, 0.146, 0.033 ID 6-12: * 42 4 167 R-3c 2.19 6a 12c 6b 18e , vol=436.9 ų 0.678, -4.544, 0.146, 0.027 ID 7-13: * 42 4 167 R-3c 2.19 6a 12c 6b 18e , vol=436.9 ų 0.812, -4.927, 0.034, 0.079 23.266, 0.915, 1.040, -8.1, 3.9s ID 8-14: * 42 4 167 R-3c 2.19 6a 12c 6b 18e , vol=436.9 ų 0.812, -4.927, 0.038, 0.052 17.007, 0.955, 0.556, -5.5, 2.8s ID 9-15: * 42 4 167 R-3c 2.19 6a 12c 6b 18e , vol=436.9 ų 0.605, -5.065, 0.293, 0.061 ID 10-25: * 42 4 167 R-3c 2.19 6a 12c 6b 18e , vol=436.9 ų 0.605, -5.065, 0.293, 0.049 ID 11-27: * 42 4 167 R-3c 2.19 6a 12c 6b 18e , vol=436.9 ų 0.812, -4.927, 0.034, 0.078 23.515, 0.913, 1.063, -8.2, 4.2s ID 12-28: * 42 4 167 R-3c 2.19 6a 12c 6b 18e , vol=436.9 ų 0.812, -4.927, 0.038, 0.052 17.007, 0.955, 0.556, -5.5, 3.0s ID 13-29: * 42 4 167 R-3c 2.19 6a 12c 6b 18e , vol=436.9 ų 0.882, -7.234, 0.000, 0.045 5.851, 0.995, 0.066, -0.9, 2.4s Metrics: Wr=5.8508, R2=0.9946, Chi2=0.0658, score=-0.8615, accepted=True, E=-7.2338, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=5.8508, R2=0.9946, Chi2=0.0658 Best structure saved to 0510/cifs/Match_BBe2FO3_167.cif Accepted solution: spg=167, Wr=5.8508, R2=0.9946, Chi2=0.0658, score=-0.8615, E=-7.2338, dE=0.0001, Good fit found early: spg=167, R2=0.9946, Chi2=0.0658, dE_global=0.0001. Stopping search after pair 1/66 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 56.0s 2) Structure inference: 3m 20.2s Total: 16m 16.1s Best solution: spg=167, Wr=5.8508, R2=0.9946, Chi2=0.0658, score=-0.8615, E=-7.2338, dE=0.0001, Return best result in spg=167. Best inferred-SG score observed: -0.8615