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B4EuOs4_86
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4EuOs4
Crystal Systemtetragonal
Input SG86
Solved SG86
R20.9987
Chi20.0188
Rwp/Wr3.5614
Statusaccepted
Valid Structures24
Candidates60
Total Time17m 23.2s
Search Details
Phase 1 SGs158
Phase 2 Pairs30
Refined Structures22
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 137/158: spg=20 | Found 19 cell(s): vol=465.0–1413.9 ų Phase 1 — rank 138/158: spg=57 | Found 89 cell(s): vol=463.9–1413.9 ų Phase 1 — rank 139/158: spg=29 | Found 89 cell(s): vol=463.9–1413.9 ų Phase 1 — rank 140/158: spg=54 | Found 77 cell(s): vol=463.9–1413.9 ų Phase 1 — rank 141/158: spg=49 | Found 76 cell(s): vol=463.9–1413.9 ų Phase 1 — rank 142/158: spg=27 | Found 39 cell(s): vol=463.9–1413.9 ų Phase 1 — rank 143/158: spg=60 | Found 66 cell(s): vol=465.0–1413.9 ų Phase 1 — rank 144/158: spg=52 | Found 67 cell(s): vol=465.0–1413.9 ų Phase 1 — rank 145/158: spg=56 | Found 64 cell(s): vol=463.9–1413.9 ų Phase 1 — rank 146/158: spg=72 | Found 19 cell(s): vol=719.4–1331.9 ų Phase 1 — rank 147/158: spg=45 | Found 19 cell(s): vol=719.4–1331.9 ų Phase 1 — rank 148/158: spg=66 | Found 12 cell(s): vol=930.0–1400.9 ų Phase 1 — rank 149/158: spg=37 | Found 12 cell(s): vol=930.0–1400.9 ų Phase 1 — rank 150/158: spg=61 | Found 63 cell(s): vol=465.0–1413.9 ų Phase 1 — rank 151/158: spg=74 | Found 39 cell(s): vol=719.4–1348.4 ų Phase 1 — rank 152/158: spg=46 | Found 39 cell(s): vol=719.4–1348.4 ų Phase 1 — rank 153/158: spg=48 | Found 72 cell(s): vol=719.4–1400.9 ų Phase 1 — rank 154/158: spg=71 | Found 57 cell(s): vol=719.4–1348.4 ų Phase 1 — rank 155/158: spg=44 | Found 57 cell(s): vol=719.4–1348.4 ų Phase 1 — rank 156/158: spg=24 | Found 10 cell(s): vol=719.4–1348.4 ų Phase 1 — rank 157/158: spg=23 | Found 10 cell(s): vol=719.4–1348.4 ų Phase 1 — rank 158/158: spg=73 | Found 3 cell(s): vol=930.0–930.0 ų Phase 2: ranked 30 (cell, SPG) pair(s) from 158 seed SPG candidates. Volume range: 232.3–1400.9 ų | Total candidates: 60 Phase 2 strategy: globally rank every (cell, SPG) pair by a balanced score combining relative estimated trials and relative volume (trial_weight=0.65, volume_weight=0.35), then break ties by (fewer estimated trials, smaller volume, fewer candidates), then (symmetry, SG prediction rank, missing, chi2). Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 1 86 232.3 0.0003 36 11 0.028 7.588 4.035 2 1 83 232.3 0.0003 56 11 0.035 7.588 4.035 3 2 94 232.3 0.0003 58 11 0.036 7.588 4.035 4 1 31 232.4 0.0002 91 15 0.040 7.590 7.587 4.036 5 1 31 232.4 0.0002 106 15 0.043 4.036 7.587 7.590 6 1 31 232.4 0.0001 91 19 0.044 7.587 4.036 7.590 7 1 36 465.0 0.0005 118 9 0.081 10.737 10.732 4.035 8 1 92 464.7 0.0003 95 19 0.084 7.588 8.071 9 2 63 465.0 0.0005 148 9 0.091 10.737 10.732 4.035 10 1 92 464.8 0.0004 106 16 0.094 10.732 4.035 11 1 55 465.0 0.0005 164 10 0.097 10.737 10.732 4.035 12 1 58 465.0 0.0005 118 17 0.108 10.732 4.035 10.737 13 1 58 465.0 0.0005 118 17 0.108 4.035 10.732 10.737 14 1 55 465.0 0.0005 122 17 0.110 10.732 4.035 10.737 15 1 55 465.0 0.0005 122 17 0.110 4.035 10.732 10.737 16 4 52 465.0 0.0005 408 14 0.184 10.732 4.035 10.737 17 6 62 465.0 0.0005 680 15 0.245 10.732 10.737 4.035 18 6 62 465.0 0.0005 680 18 0.267 4.035 10.737 10.732 19 1 55 463.9 0.0035 159 20 0.295 15.142 4.038 7.587 20 1 55 463.9 0.0035 159 20 0.295 4.038 15.142 7.587 21 6 62 465.0 0.0005 848 18 0.298 10.732 4.035 10.737 22 1 55 463.9 0.0043 180 22 0.357 15.142 7.587 4.038 23 1 55 463.9 0.0043 180 22 0.357 7.587 15.142 4.038 24 6 62 463.9 0.0032 844 19 0.641 15.142 7.587 4.038 25 1 68 1395.7 0.0112 202 10 0.667 10.737 10.732 12.113 26 1 68 1400.9 0.0109 286 9 0.749 32.350 10.732 4.035 27 1 68 1400.9 0.0109 308 9 0.777 10.732 32.350 4.035 28 6 62 463.9 0.0042 928 21 0.785 15.142 4.038 7.587 29 1 68 1331.9 0.0173 222 13 0.915 9.620 6.450 21.464 30 1 68 1331.9 0.0173 225 13 0.921 6.450 9.620 21.464 [Pair 1/30] vol=232.3 ų, spg=86, dims= 7.588 4.035: 1 WP choices. WP #1: spg=86, count=14, dof=6, n_wps=3, wyckoff=[['8g'], ['2b'], ['8g']] ID 1-1: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.685, -9.251, 0.047, 0.079 ID 2-2: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.987, -9.420, 0.013, 0.088 3.747, 0.999, 0.021, -0.0, 11.7s [best-energy-ok] ID 3-3: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.984, -9.419, 0.013, 0.079 3.591, 0.999, 0.019, 0.1, 3.3s [best-energy-ok] ID 4-4: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.985, -9.420, 0.013, 0.049 3.570, 0.999, 0.019, 0.1, 2.6s [best-energy-ok] ID 5-5: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.987, -9.420, 0.013, 0.064 3.592, 0.999, 0.019, 0.1, 2.8s ID 6-6: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.987, -9.420, 0.012, 0.070 3.699, 0.999, 0.020, 0.0, 2.7s ID 7-7: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.987, -9.420, 0.013, 0.069 3.562, 0.999, 0.019, 0.1, 2.7s [best-energy-ok] ID 8-8: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.872, -9.339, 0.043, 0.169 12.141, 0.985, 0.218, -3.4, 3.8s ID 9-9: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.988, -9.419, 0.012, 0.095 3.603, 0.999, 0.019, 0.1, 2.9s ID 10-12: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.871, -9.346, 0.042, 0.081 49.236, 0.750, 3.590, -19.3, 3.9s ID 11-13: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.794, -9.252, 0.032, 0.423 58.161, 0.651, 5.010, -23.3, 3.2s ID 12-14: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.986, -9.420, 0.013, 0.093 3.582, 0.999, 0.019, 0.1, 2.6s ID 13-15: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.987, -9.419, 0.013, 0.068 3.711, 0.999, 0.020, 0.0, 3.0s ID 14-16: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.986, -9.420, 0.012, 0.080 3.588, 0.999, 0.019, 0.1, 3.0s ID 15-18: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.988, -9.419, 0.012, 0.061 3.582, 0.999, 0.019, 0.1, 2.6s ID 16-19: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.871, -9.346, 0.040, 0.093 49.268, 0.750, 3.595, -19.3, 3.7s ID 17-20: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.871, -9.346, 0.041, 0.175 47.084, 0.771, 3.283, -18.3, 3.7s ID 18-24: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.869, -9.329, 0.024, 0.463 47.019, 0.772, 3.274, -18.3, 4.4s ID 19-25: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.871, -9.346, 0.041, 0.074 47.155, 0.771, 3.293, -18.4, 3.6s ID 20-26: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.986, -9.420, 0.013, 0.088 3.711, 0.999, 0.020, 0.0, 2.9s ID 21-30: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.988, -9.419, 0.011, 0.067 3.595, 0.999, 0.019, 0.1, 3.1s ID 22-31: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.987, -9.420, 0.013, 0.052 3.561, 0.999, 0.019, 0.1, 2.2s [best-energy-ok] ID 23-32: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.988, -9.420, 0.013, 0.055 3.585, 0.999, 0.019, 0.1, 2.6s ID 24-34: * 18 8 86 P42/n 13.67 8g 2b 8g , vol=232.3 ų 0.499, -9.074, 0.032, 0.080 Metrics: Wr=3.5614, R2=0.9987, Chi2=0.0188, score=0.0697, accepted=True, E=-9.4200, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.5614, R2=0.9987, Chi2=0.0188 Best structure saved to 0510/cifs/Match_B4EuOs4_86.cif Accepted solution: spg=86, Wr=3.5614, R2=0.9987, Chi2=0.0188, score=0.0697, E=-9.4200, dE=0.0000, Good fit found early: spg=86, R2=0.9987, Chi2=0.0188, dE_global=0.0000. Stopping search after pair 1/30 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 45.6s 2) Structure inference: 5m 37.6s Total: 17m 23.2s Best solution: spg=86, Wr=3.5614, R2=0.9987, Chi2=0.0188, score=0.0697, E=-9.4200, dE=0.0000, Return best result in spg=86. Best inferred-SG score observed: 0.0697