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O8U3_38
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaO8U3
Crystal Systemorthorhombic
Input SG38
Solved SG65
R20.9982
Chi20.0421
Rwp/Wr4.1609
Statusaccepted
Valid Structures11
Candidates83
Total Time11m 35.6s
Search Details
Phase 1 SGs129
Phase 2 Pairs67
Refined Structures11
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
1 1 65 337.5 0.0008 29 5 0.026 11.965 6.778 4.161 2 1 65 337.5 0.0008 39 5 0.030 6.778 11.965 4.161 3 1 38 337.5 0.0008 86 5 0.044 4.161 11.965 6.778 4 1 38 337.5 0.0008 101 5 0.048 4.161 6.778 11.965 5 1 31 337.5 0.0008 112 5 0.050 11.965 4.161 6.778 6 1 31 337.5 0.0008 147 5 0.058 6.778 4.161 11.965 7 1 51 674.8 0.0008 142 17 0.140 8.320 11.964 6.780 8 2 63 674.8 0.0008 146 17 0.142 11.964 6.780 8.320 9 1 51 674.8 0.0008 166 17 0.152 11.964 8.320 6.780 10 2 63 674.8 0.0008 176 17 0.156 6.780 11.964 8.320 11 1 55 674.8 0.0008 187 17 0.161 6.780 11.964 8.320 12 1 55 674.8 0.0008 187 17 0.161 11.964 6.780 8.320 13 1 51 674.8 0.0008 191 17 0.163 6.780 8.320 11.964 14 1 51 674.8 0.0008 207 17 0.169 8.320 6.780 11.964 15 2 62 674.8 0.0008 299 17 0.204 8.320 11.964 6.780 16 2 62 674.8 0.0008 347 17 0.219 6.780 8.320 11.964 17 2 62 674.8 0.0008 347 17 0.219 11.964 8.320 6.780 18 2 62 674.8 0.0008 379 17 0.229 8.320 6.780 11.964 19 1 51 676.2 0.0064 100 26 0.326 6.775 23.594 4.230 20 1 51 674.9 0.0039 236 23 0.386 23.898 6.782 4.164 21 1 55 674.9 0.0038 319 21 0.423 6.782 23.898 4.164 22 1 55 674.9 0.0038 319 21 0.423 23.898 6.782 4.164 23 1 51 674.9 0.0038 262 26 0.425 23.898 4.164 6.782 24 2 62 676.2 0.0066 259 19 0.456 6.775 23.594 4.230 25 1 64 1349.8 0.0042 256 14 0.464 8.327 23.898 6.782 26 1 51 877.4 0.0101 127 23 0.473 11.772 20.737 3.594 27 1 51 674.9 0.0035 347 30 0.509 6.782 4.164 23.898 28 1 55 877.4 0.0122 154 20 0.525 3.594 11.772 20.737 29 1 55 877.4 0.0122 154 20 0.525 11.772 3.594 20.737 30 1 51 712.1 0.0156 175 18 0.529 4.450 13.565 11.797 31 1 64 943.2 0.0154 167 15 0.543 13.601 11.757 5.898 32 1 55 676.2 0.0069 297 23 0.546 4.230 23.594 6.775 33 1 55 676.2 0.0069 297 23 0.546 23.594 4.230 6.775 34 1 51 877.4 0.0091 167 26 0.551 3.594 20.737 11.772 35 1 64 1173.9 0.0239 185 9 0.601 11.797 8.327 11.950 36 1 55 873.2 0.0051 319 26 0.605 23.898 6.782 5.387 37 1 55 873.2 0.0051 319 26 0.605 6.782 23.898 5.387 38 1 51 712.1 0.0156 247 18 0.628 13.565 4.450 11.797 39 1 51 676.2 0.0066 331 30 0.642 4.230 6.775 23.594 40 1 31 348.9 0.0734 121 23 0.643 11.772 4.164 7.119 41 2 62 676.2 0.0063 531 20 0.656 23.594 6.775 4.230 42 1 64 1159.4 0.0285 200 9 0.666 8.356 11.949 11.612 43 2 62 676.2 0.0068 563 20 0.696 6.775 4.230 23.594 44 1 31 348.9 0.0734 149 23 0.714 7.119 4.164 11.772 45 2 62 712.1 0.0156 324 18 0.720 4.450 13.565 11.797 46 2 62 676.2 0.0068 531 25 0.751 4.230 6.775 23.594 47 1 64 1397.6 0.0240 224 11 0.792 8.327 14.227 11.797 48 1 64 1397.6 0.0240 194 13 0.796 14.227 8.327 11.797 49 1 64 943.2 0.0359 177 16 0.808 11.757 5.898 13.601 50 2 62 712.1 0.0156 468 18 0.865 13.565 4.450 11.797 51 1 64 943.2 0.0359 207 16 0.874 5.898 11.757 13.601 52 1 64 1440.0 0.0178 256 15 0.879 8.884 23.898 6.782 53 2 62 876.6 0.0061 566 27 0.882 23.898 5.408 6.782 54 2 62 876.6 0.0062 566 27 0.888 6.782 5.408 23.898 55 1 64 1440.1 0.0279 205 14 0.913 23.900 13.564 4.442 56 1 64 1440.1 0.0277 255 14 1.016 13.564 23.900 4.442 57 1 64 1397.6 0.0355 194 17 1.055 14.227 11.797 8.327 58 1 64 1397.6 0.0355 209 17 1.095 11.797 14.227 8.327 59 1 64 1397.6 0.0373 209 17 1.117 11.797 8.327 14.227 60 1 64 1397.6 0.0438 224 17 1.233 8.327 11.797 14.227 61 2 63 876.6 0.0718 312 13 1.239 5.408 23.898 6.782 62 1 51 876.6 0.0709 249 17 1.249 23.898 6.782 5.408 63 1 55 876.6 0.0709 308 17 1.389 5.408 23.898 6.782 64 1 55 876.6 0.0709 308 17 1.389 23.898 5.408 6.782 65 1 51 876.6 0.0709 339 17 1.457 5.408 6.782 23.898 66 1 51 873.2 0.0784 347 17 1.532 6.782 5.387 23.898 67 2 62 873.2 0.0784 550 17 1.928 23.898 6.782 5.387 [Pair 1/67] vol=337.5 ų, spg=65, dims= 11.965 6.778 4.161: 1 WP choices. WP #1: spg=65, count=2, dof=4, n_wps=6, wyckoff=[['8p', '4j', '2d', '2b'], ['4i', '2a']] [Pair 2/67] vol=337.5 ų, spg=65, dims= 6.778 11.965 4.161: 1 WP choices. WP #1: spg=65, count=2, dof=4, n_wps=6, wyckoff=[['8p', '4j', '2d', '2b'], ['4i', '2a']] ID 1-5: * 22 7 65 Cmmm 8.29 8p 4j 2d 2b 4i 2a , vol=337.5 ų 0.992, -9.871, 0.001, 0.072 4.162, 0.998, 0.042, -0.2, 12.0s [best-energy-ok] ID 2-6: * 22 7 65 Cmmm 8.29 8p 4j 2d 2b 4i 2a , vol=337.5 ų 0.992, -9.871, 0.000, 0.063 4.208, 0.998, 0.043, -0.2, 4.0s ID 3-8: * 22 7 65 Cmmm 8.29 8p 4j 2d 2b 4i 2a , vol=337.5 ų 0.992, -9.871, 0.001, 0.081 4.209, 0.998, 0.043, -0.2, 4.1s ID 4-14: * 22 7 65 Cmmm 8.29 8p 4j 2d 2b 4i 2a , vol=337.5 ų 0.992, -9.871, 0.002, 0.419 4.202, 0.998, 0.043, -0.2, 4.6s ID 5-15: * 22 7 65 Cmmm 8.29 8p 4j 2d 2b 4i 2a , vol=337.5 ų 0.992, -9.871, 0.001, 0.081 4.200, 0.998, 0.043, -0.2, 4.2s ID 6-19: * 22 7 65 Cmmm 8.29 8p 4j 2d 2b 4i 2a , vol=337.5 ų 0.992, -9.872, 0.000, 0.061 4.209, 0.998, 0.043, -0.2, 3.7s ID 7-20: * 22 7 65 Cmmm 8.29 8p 4j 2d 2b 4i 2a , vol=337.5 ų 0.992, -9.871, 0.001, 0.081 4.174, 0.998, 0.042, -0.2, 4.2s ID 8-27: * 22 7 65 Cmmm 8.29 8p 4j 2d 2b 4i 2a , vol=337.5 ų 0.992, -9.871, 0.001, 0.078 4.161, 0.998, 0.042, -0.2, 4.9s [best-energy-ok] ID 9-29: * 22 7 65 Cmmm 8.29 8p 4j 2d 2b 4i 2a , vol=337.5 ų 0.992, -9.871, 0.001, 0.091 4.209, 0.998, 0.043, -0.2, 4.0s ID 10-31: * 22 7 65 Cmmm 8.29 8p 4j 2d 2b 4i 2a , vol=337.5 ų 0.992, -9.871, 0.000, 0.089 4.202, 0.998, 0.043, -0.2, 4.5s ID 11-39: * 22 7 65 Cmmm 8.29 8p 4j 2d 2b 4i 2a , vol=337.5 ų 0.992, -9.871, 0.001, 0.081 4.200, 0.998, 0.043, -0.2, 4.4s Metrics: Wr=4.1609, R2=0.9982, Chi2=0.0421, score=-0.1754, accepted=True, E=-9.8714, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=4.1609, R2=0.9982, Chi2=0.0421 Best structure saved to 0510/cifs/Match_O8U3_65.cif Accepted solution: spg=65, Wr=4.1609, R2=0.9982, Chi2=0.0421, score=-0.1754, E=-9.8714, dE=0.0001, Good fit found early: spg=65, R2=0.9982, Chi2=0.0421, dE_global=0.0001. Stopping search after pair 2/67 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 58.8s 2) Structure inference: 3m 36.8s Total: 11m 35.6s Best solution: spg=65, Wr=4.1609, R2=0.9982, Chi2=0.0421, score=-0.1754, E=-9.8714, dE=0.0001, Return best result in spg=65. Best inferred-SG score observed: -0.1754