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B3Re7_186
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB3Re7
Crystal Systemhexagonal
Input SG186
Solved SG186
R20.9988
Chi20.0136
Rwp/Wr3.3584
Statusaccepted
Valid Structures10
Candidates55
Total Time19m 51.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs40
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 145/160: spg=34 | Found 143 cell(s): vol=321.6–1479.4 ų Phase 1 — rank 146/160: spg=50 | Found 92 cell(s): vol=321.6–1465.7 ų Phase 1 — rank 147/160: spg=60 | Found 89 cell(s): vol=321.6–1481.1 ų Phase 1 — rank 148/160: spg=53 | Found 100 cell(s): vol=172.0–1479.4 ų Phase 1 — rank 149/160: spg=30 | Found 100 cell(s): vol=172.0–1479.4 ų Phase 1 — rank 150/160: spg=55 | Found 96 cell(s): vol=244.1–1465.7 ų Phase 1 — rank 151/160: spg=32 | Found 96 cell(s): vol=244.1–1465.7 ų Phase 1 — rank 152/160: spg=57 | Found 81 cell(s): vol=244.1–1465.7 ų Phase 1 — rank 153/160: spg=29 | Found 81 cell(s): vol=244.1–1465.7 ų Phase 1 — rank 154/160: spg=40 | Found 45 cell(s): vol=321.6–1479.4 ų Phase 1 — rank 155/160: spg=20 | Found 31 cell(s): vol=321.6–1479.4 ų Phase 1 — rank 156/160: spg=63 | Found 45 cell(s): vol=321.6–1479.4 ų Phase 1 — rank 157/160: spg=36 | Found 45 cell(s): vol=321.6–1479.4 ų Phase 1 — rank 158/160: spg=48 | Found 129 cell(s): vol=488.4–1479.4 ų Phase 1 — rank 159/160: spg=56 | Found 81 cell(s): vol=488.1–1481.1 ų Phase 1 — rank 160/160: spg=49 | Found 84 cell(s): vol=244.1–1465.7 ų Phase 2: ranked 40 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 243.9–1023.4 ų | Total candidates: 55 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 1 186 243.9 0.0005 37 13 0.033 7.555 4.934 2 1 63 488.1 0.0006 58 10 0.056 13.100 7.552 4.933 3 1 63 488.1 0.0006 94 12 0.076 7.552 13.100 4.933 4 1 36 488.1 0.0006 116 10 0.079 13.100 7.552 4.933 5 1 36 488.1 0.0006 140 12 0.092 7.552 13.100 4.933 6 2 62 488.1 0.0006 270 12 0.128 4.933 7.552 13.100 7 2 62 488.1 0.0006 288 12 0.132 13.100 4.933 7.552 8 1 163 731.3 0.0005 126 24 0.144 7.555 14.795 9 1 163 731.7 0.0005 146 23 0.149 13.086 4.934 10 2 62 488.4 0.0006 234 25 0.170 4.933 13.108 7.554 11 2 62 488.4 0.0006 288 24 0.184 7.554 4.933 13.108 12 1 63 533.7 0.0041 114 14 0.207 4.130 13.086 9.875 13 2 62 488.1 0.0013 234 25 0.237 7.552 13.100 4.933 14 1 186 975.6 0.0005 239 28 0.238 15.110 4.934 15 1 64 976.3 0.0033 141 10 0.246 13.092 9.872 7.554 16 1 64 976.3 0.0033 143 10 0.248 9.872 7.554 13.092 17 1 36 533.7 0.0041 166 14 0.250 4.130 13.086 9.875 18 1 64 976.3 0.0033 147 10 0.251 7.554 9.872 13.092 19 2 62 488.1 0.0013 270 25 0.252 13.100 7.552 4.933 20 1 64 976.3 0.0033 149 10 0.253 9.872 13.092 7.554 21 1 186 975.1 0.0005 300 24 0.255 7.555 19.726 22 1 64 976.0 0.0032 139 13 0.272 13.079 7.557 9.875 23 1 64 976.0 0.0032 151 14 0.292 7.557 13.079 9.875 24 1 63 488.1 0.0252 66 14 0.312 13.084 9.876 3.778 25 2 62 488.1 0.0046 247 22 0.379 9.876 13.084 3.778 26 2 62 488.1 0.0046 247 23 0.387 3.778 13.084 9.876 27 2 62 533.7 0.0058 260 17 0.395 9.875 13.086 4.130 28 2 62 533.7 0.0058 284 17 0.412 4.130 9.875 13.086 29 2 62 533.7 0.0058 284 17 0.412 13.086 9.875 4.130 30 1 36 488.1 0.0252 123 14 0.425 13.084 9.876 3.778 31 2 62 533.7 0.0058 314 17 0.434 9.875 4.130 13.086 32 2 62 488.1 0.0045 307 24 0.437 9.876 3.778 13.084 33 1 163 812.8 0.0059 150 25 0.448 13.086 5.481 34 1 64 1023.4 0.0109 210 13 0.556 6.001 26.066 6.543 35 1 64 973.7 0.0153 169 13 0.557 4.947 13.084 15.044 36 1 64 973.7 0.0241 158 12 0.623 15.044 13.084 4.947 37 1 64 962.2 0.0432 147 12 0.754 12.850 4.947 15.136 38 2 62 533.7 0.0463 260 27 1.128 4.130 13.086 9.875 39 2 62 533.7 0.0409 314 27 1.179 13.086 4.130 9.875 40 1 64 957.9 0.1045 177 14 1.263 7.586 4.947 25.526 [Pair 1/40] vol=243.9 ų, spg=186, dims= 7.555 4.934: 1 WP choices. WP #1: spg=186, count=2, dof=7, n_wps=4, wyckoff=[['6c'], ['6c', '6c', '2b']] ID 1-5: * 20 9 186 P63mc 18.19 6c 6c 6c 2b , vol=243.9 ų 0.780, -10.681, 0.094, 0.092 73.903, 0.439, 6.609, -30.2, 17.4s [best-energy-ok] ID 2-7: * 20 9 186 P63mc 18.19 6c 6c 6c 2b , vol=243.9 ų 0.991, -10.942, 0.004, 0.093 3.358, 0.999, 0.014, 0.2, 3.5s [best-energy-ok] ID 3-20: * 20 9 186 P63mc 18.19 6c 6c 6c 2b , vol=243.9 ų 0.991, -10.942, 0.006, 0.088 3.385, 0.999, 0.014, 0.1, 1.9s ID 4-27: * 20 9 186 P63mc 18.19 6c 6c 6c 2b , vol=243.9 ų 0.991, -10.942, 0.005, 0.091 3.360, 0.999, 0.014, 0.2, 2.1s ID 5-29: * 20 9 186 P63mc 18.19 6c 6c 6c 2b , vol=243.9 ų 0.781, -10.681, 0.101, 0.087 73.742, 0.441, 6.580, -30.2, 6.4s ID 6-37: * 20 9 186 P63mc 18.19 6c 6c 6c 2b , vol=243.9 ų 0.778, -10.681, 0.089, 0.093 73.826, 0.440, 6.595, -30.2, 7.7s Metrics: Wr=3.3584, R2=0.9988, Chi2=0.0136, score=0.1522, accepted=True, E=-10.9422, dE=0.0001 Final refinement results: Wr=3.3584, R2=0.9988, Chi2=0.0136 Best structure saved to 0510/cifs/Match_B3Re7_186.cif Accepted solution: spg=186, Wr=3.3584, R2=0.9988, Chi2=0.0136, score=0.1522, E=-10.9422, dE=0.0001, Good fit found for spg=186, but skipping early stop because only 6 structures have been explored [Pair 2/40] vol=488.1 ų, spg=63, dims= 13.100 7.552 4.933: 1 WP choices. WP #1: spg=63, count=1, dof=10, n_wps=6, wyckoff=[['8f', '4c'], ['8f', '8f', '8f', '4c']] [Pair 3/40] vol=488.1 ų, spg=63, dims= 7.552 13.100 4.933: 1 WP choices. WP #1: spg=63, count=1, dof=10, n_wps=6, wyckoff=[['8f', '4c'], ['8f', '8f', '8f', '4c']] [Pair 4/40] vol=488.1 ų, spg=36, dims= 13.100 7.552 4.933: 1 WP choices. WP #1: spg=36, count=9, dof=17, n_wps=7, wyckoff=[['8b', '4a'], ['8b', '8b', '4a', '4a', '4a']] ID 7-7: * 40 20 36 Cmc21 18.18 8b 4a 8b 8b 4a 4a 4a , vol=488.1 ų 0.788, -10.301, 0.198, 0.091 77.195, 0.388, 7.211, -31.7, 15.8s ID 8-23: * 40 20 36 Cmc21 18.18 8b 4a 8b 8b 4a 4a 4a , vol=488.1 ų 0.737, -10.255, 0.216, 0.075 ID 9-37: * 40 20 36 Cmc21 18.18 8b 4a 8b 8b 4a 4a 4a , vol=488.1 ų 0.801, -10.296, 0.216, 0.089 76.067, 0.406, 7.002, -31.2, 3.2s ID 10-51: * 40 20 36 Cmc21 18.18 8b 4a 8b 8b 4a 4a 4a , vol=488.1 ų 0.690, -10.385, 0.173, 0.069 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 35.4s 2) Structure inference: 6m 16.0s Total: 19m 51.4s Best solution: spg=186, Wr=3.3584, R2=0.9988, Chi2=0.0136, score=0.1522, E=-10.9422, dE=0.0001, Return best result in spg=186. Best inferred-SG score observed: 0.1522