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B4V3_71
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4V3
Crystal Systemorthorhombic
Input SG71
Solved SG71
R20.9975
Chi20.0476
Rwp/Wr4.5139
Statusaccepted
Valid Structures10
Candidates44
Total Time1h 0m 57.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs33
Refined Structures2
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 142/160: spg=57 | Found 82 cell(s): vol=266.6–1482.0 ų Phase 1 — rank 143/160: spg=29 | Found 82 cell(s): vol=266.6–1482.0 ų Phase 1 — rank 144/160: spg=54 | Found 76 cell(s): vol=480.4–1482.0 ų Phase 1 — rank 145/160: spg=52 | Found 81 cell(s): vol=360.2–1482.0 ų Phase 1 — rank 146/160: spg=60 | Found 75 cell(s): vol=649.0–1482.0 ų Phase 1 — rank 147/160: spg=61 | Found 72 cell(s): vol=691.6–1482.0 ų Phase 1 — rank 148/160: spg=56 | Found 71 cell(s): vol=240.3–1482.0 ų Phase 1 — rank 149/160: spg=65 | Found 76 cell(s): vol=480.4–1482.0 ų Phase 1 — rank 150/160: spg=39 | Found 66 cell(s): vol=480.4–1482.0 ų Phase 1 — rank 151/160: spg=35 | Found 76 cell(s): vol=480.4–1482.0 ų Phase 1 — rank 152/160: spg=21 | Found 25 cell(s): vol=480.4–1482.0 ų Phase 1 — rank 153/160: spg=20 | Found 33 cell(s): vol=480.4–1482.0 ų Phase 1 — rank 154/160: spg=67 | Found 64 cell(s): vol=480.4–1482.0 ų Phase 1 — rank 155/160: spg=40 | Found 49 cell(s): vol=691.6–1482.0 ų Phase 1 — rank 156/160: spg=63 | Found 47 cell(s): vol=691.6–1482.0 ų Phase 1 — rank 157/160: spg=36 | Found 47 cell(s): vol=691.6–1482.0 ų Phase 1 — rank 158/160: spg=41 | Found 45 cell(s): vol=691.6–1482.0 ų Phase 1 — rank 159/160: spg=66 | Found 41 cell(s): vol=699.5–1482.0 ų Phase 1 — rank 160/160: spg=37 | Found 41 cell(s): vol=699.5–1482.0 ų Phase 2: ranked 33 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 120.1–513.0 ų | Total candidates: 44 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 71 120.1 0.0006 6 4 0.022 3.045 13.231 2.981 2 1 71 120.1 0.0006 6 4 0.022 13.231 3.045 2.981 3 2 44 120.1 0.0006 33 4 0.051 13.231 3.045 2.981 4 1 71 120.1 0.0006 39 4 0.055 3.045 2.981 13.231 5 2 44 120.1 0.0006 83 4 0.080 3.045 13.231 2.981 6 2 44 120.1 0.0006 127 4 0.099 3.045 2.981 13.231 7 1 65 480.4 0.0012 109 24 0.523 6.089 5.962 13.235 8 1 55 480.4 0.0012 164 24 0.641 6.089 5.962 13.235 9 1 57 480.4 0.0012 205 24 0.717 13.235 5.962 6.089 10 1 51 240.3 0.0344 65 23 1.082 6.119 13.235 2.967 11 1 51 266.6 0.0465 69 16 1.115 8.010 13.235 2.515 12 1 57 266.6 0.0373 101 16 1.235 13.235 8.010 2.515 13 1 55 266.6 0.0386 109 15 1.262 13.235 8.010 2.515 14 1 55 266.6 0.0386 109 15 1.262 8.010 13.235 2.515 15 1 51 266.6 0.0386 88 20 1.299 13.235 2.515 8.010 16 1 57 266.6 0.0394 96 18 1.301 8.010 13.235 2.515 17 1 51 266.6 0.0373 99 21 1.391 2.515 13.235 8.010 18 1 51 266.6 0.0369 119 20 1.483 2.515 8.010 13.235 19 1 51 266.6 0.0360 113 22 1.498 8.010 2.515 13.235 20 1 58 266.6 0.0385 147 16 1.509 13.235 8.010 2.515 21 1 58 266.6 0.0385 147 16 1.509 8.010 13.235 2.515 22 1 51 240.3 0.0338 109 29 1.555 6.119 2.967 13.235 23 1 26 266.6 0.0369 175 20 1.798 8.010 13.235 2.515 24 1 62 513.0 0.0139 182 22 1.801 4.260 13.235 9.100 25 3 62 240.3 0.0485 175 18 1.812 6.119 13.235 2.967 26 1 26 266.6 0.0386 199 20 1.953 2.515 8.010 13.235 27 1 26 266.6 0.0360 199 22 1.988 2.515 13.235 8.010 28 1 26 240.3 0.0338 181 29 2.004 2.967 13.235 6.119 29 1 57 494.4 0.0166 360 12 2.009 6.617 29.818 2.506 30 1 62 513.0 0.0139 236 22 2.051 13.235 4.260 9.100 31 3 62 266.6 0.0377 363 14 2.208 8.010 2.515 13.235 32 3 62 240.3 0.0389 329 20 2.391 6.119 2.967 13.235 33 3 62 266.6 0.0394 363 17 2.463 13.235 2.515 8.010 [Pair 1/33] vol=120.1 ų, spg=71, dims= 3.045 13.231 2.981: 1 WP choices. WP #1: spg=71, count=1, dof=3, n_wps=4, wyckoff=[['4j', '4i'], ['4j', '2c']] [Pair 2/33] vol=120.1 ų, spg=71, dims= 13.231 3.045 2.981: 1 WP choices. WP #1: spg=71, count=1, dof=3, n_wps=4, wyckoff=[['4j', '4i'], ['4j', '2c']] [Pair 3/33] vol=120.1 ų, spg=44, dims= 13.231 3.045 2.981: 2 WP choices. WP #1: spg=44, count=1, dof=7, n_wps=4, wyckoff=[['4d', '4d'], ['4d', '2a']] WP #2: spg=44, count=1, dof=7, n_wps=5, wyckoff=[['4d', '2b', '2a'], ['4d', '2a']] [Pair 4/33] vol=120.1 ų, spg=71, dims= 3.045 2.981 13.231: 1 WP choices. WP #1: spg=71, count=1, dof=3, n_wps=4, wyckoff=[['4j', '4i'], ['4j', '2c']] ID 1-4: * 14 6 71 Immm 5.42 4j 4i 4j 2c , vol=120.1 ų 0.623, -7.323, 0.228, 0.060 ID 2-14: * 14 6 71 Immm 5.42 4j 4i 4j 2c , vol=120.1 ų 0.947, -8.531, 0.001, 0.083 4.514, 0.998, 0.048, -0.3, 9.3s [best-energy-ok] ID 3-40: * 14 6 71 Immm 5.42 4j 4i 4j 2c , vol=120.1 ų nan, -2.577, 0.000, 0.000 Metrics: Wr=4.5139, R2=0.9975, Chi2=0.0476, score=-0.3187, accepted=True, E=-8.5311, dE=0.0000 Final refinement results: Wr=4.5139, R2=0.9975, Chi2=0.0476 Best structure saved to 0510/cifs/Match_B4V3_71.cif Accepted solution: spg=71, Wr=4.5139, R2=0.9975, Chi2=0.0476, score=-0.3187, E=-8.5311, dE=0.0000, Good fit found for spg=71, but skipping early stop because only 3 structures have been explored [Pair 5/33] vol=120.1 ų, spg=44, dims= 3.045 13.231 2.981: 2 WP choices. WP #1: spg=44, count=1, dof=7, n_wps=4, wyckoff=[['4d', '4d'], ['4d', '2a']] ID 4-5: * 14 10 44 Imm2 5.42 4d 4d 4d 2a , vol=120.1 ų 0.639, -7.730, 0.223, 0.056 ID 5-15: * 14 10 44 Imm2 5.42 4d 4d 4d 2a , vol=120.1 ų 0.682, -7.906, 0.245, 0.087 ID 6-19: * 14 10 44 Imm2 5.42 4d 4d 4d 2a , vol=120.1 ų 0.815, -7.803, 0.067, 0.089 74.838, 0.326, 13.094, -32.1, 7.6s ID 7-20: * 14 10 44 Imm2 5.42 4d 4d 4d 2a , vol=120.1 ų 0.739, -7.554, 0.268, 0.062 ID 8-27: * 14 10 44 Imm2 5.42 4d 4d 4d 2a , vol=120.1 ų 0.691, -7.923, 0.242, 0.031 ID 9-29: * 14 10 44 Imm2 5.42 4d 4d 4d 2a , vol=120.1 ų 0.612, -7.283, 0.248, 0.095 ID 10-31: * 14 10 44 Imm2 5.42 4d 4d 4d 2a , vol=120.1 ų 0.736, -7.554, 0.269, 0.045 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: 12m 01.4s 2) Structure inference: 48m 56.2s Total: 1h 0m 57.6s Best solution: spg=71, Wr=4.5139, R2=0.9975, Chi2=0.0476, score=-0.3187, E=-8.5311, dE=0.0000, Return best result in spg=71. Best inferred-SG score observed: -0.3187