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B2CLu_55
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2CLu
Crystal Systemorthorhombic
Input SG55
Solved SG18
R20.9992
Chi20.0326
Rwp/Wr2.7482
Statusaccepted
Valid Structures26
Candidates42
Total Time37m 10.3s
Search Details
Phase 1 SGs86
Phase 2 Pairs20
Refined Structures20
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 65/86: spg=24 | Found 3 cell(s): vol=1068.5–1376.5 ų Phase 1 — rank 66/86: spg=23 | Found 3 cell(s): vol=1068.5–1376.5 ų Phase 1 — rank 67/86: spg=63 | Found 7 cell(s): vol=651.4–1303.7 ų Phase 1 — rank 68/86: spg=36 | Found 7 cell(s): vol=651.4–1303.7 ų Phase 1 — rank 69/86: spg=66 | Found 4 cell(s): vol=1214.0–1302.8 ų Phase 1 — rank 70/86: spg=37 | Found 4 cell(s): vol=1214.0–1302.8 ų Phase 1 — rank 71/86: spg=74 | Found 8 cell(s): vol=1068.5–1376.5 ų Phase 1 — rank 72/86: spg=46 | Found 8 cell(s): vol=1068.5–1376.5 ų Phase 1 — rank 73/86: spg=72 | Found 5 cell(s): vol=1092.3–1302.8 ų Phase 1 — rank 74/86: spg=45 | Found 5 cell(s): vol=1092.3–1302.8 ų Phase 1 — rank 75/86: spg=39 | Found 12 cell(s): vol=651.4–1480.8 ų Phase 1 — rank 76/86: spg=67 | Found 12 cell(s): vol=651.4–1480.8 ų Phase 1 — rank 77/86: spg=68 | Found 3 cell(s): vol=1302.8–1302.8 ų Phase 1 — rank 78/86: spg=69 | Found 3 cell(s): vol=1302.8–1302.8 ų Phase 1 — rank 79/86: spg=42 | Found 3 cell(s): vol=1302.8–1302.8 ų Phase 1 — rank 80/86: spg=22 | Found 1 cell(s): vol=1302.8 ų Phase 1 — rank 81/86: spg=73 | Found 3 cell(s): vol=1302.8–1302.8 ų Phase 1 — rank 82/86: spg=15 | Found 2 cell(s): vol=652.3–978.3 ų Phase 1 — rank 83/86: spg=9 | Found 2 cell(s): vol=652.3–978.3 ų Phase 1 — rank 84/86: spg=12 | Found 10 cell(s): vol=453.7–1487.7 ų Phase 1 — rank 85/86: spg=8 | Found 10 cell(s): vol=453.7–1487.7 ų Phase 1 — rank 86/86: spg=5 | Found 10 cell(s): vol=453.7–1487.7 ų Phase 2: ranked 20 (cell, SPG) pair(s) from 86 seed SPG candidates. Volume range: 162.9–652.3 ų | Total candidates: 42 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 2 47 162.9 0.0002 54 14 0.027 6.680 3.590 6.791 2 2 47 162.9 0.0002 54 14 0.027 6.791 6.680 3.590 3 1 18 162.9 0.0002 60 14 0.028 6.791 6.680 3.590 4 2 47 162.9 0.0002 72 14 0.031 3.590 6.680 6.791 5 3 51 162.9 0.0002 96 14 0.035 6.680 3.590 6.791 6 3 55 162.9 0.0002 144 14 0.043 6.791 6.680 3.590 7 4 26 162.9 0.0002 366 14 0.069 3.590 6.680 6.791 8 1 16 325.7 0.0002 112 25 0.071 3.590 13.359 6.791 9 1 16 325.7 0.0003 104 21 0.071 6.793 6.679 7.180 10 1 19 325.7 0.0003 152 21 0.086 6.793 6.679 7.180 11 1 29 325.7 0.0003 152 21 0.086 6.679 6.793 7.180 12 1 33 325.7 0.0003 152 21 0.086 6.679 6.793 7.180 13 1 29 325.7 0.0002 176 25 0.089 13.359 3.590 6.791 14 1 61 651.4 0.0002 208 14 0.104 7.180 13.359 6.791 15 1 61 651.4 0.0002 208 14 0.104 13.359 6.791 7.180 16 1 61 651.4 0.0002 208 14 0.104 6.791 7.180 13.359 17 3 62 325.7 0.0003 273 21 0.116 6.679 7.180 6.793 18 5 57 325.7 0.0003 395 21 0.139 6.793 6.679 7.180 19 5 57 325.7 0.0002 470 25 0.146 3.590 13.359 6.791 20 3 15 652.3 0.0156 624 5 0.619 7.180 13.374 6.793 89.700 [Pair 1/20] vol=162.9 ų, spg=47, dims= 6.680 3.590 6.791: 2 WP choices. WP #1: spg=47, count=1, dof=6, n_wps=9, wyckoff=[['2t', '2s', '2o', '1e', '1c'], ['2p', '1g', '1a'], ['4u']] WP #2: spg=47, count=1, dof=6, n_wps=9, wyckoff=[['2t', '2s', '2o', '1e', '1c'], ['4u'], ['2p', '1g', '1a']] [Pair 2/20] vol=162.9 ų, spg=47, dims= 6.791 6.680 3.590: 2 WP choices. WP #1: spg=47, count=1, dof=6, n_wps=9, wyckoff=[['2t', '2s', '2o', '1e', '1c'], ['2p', '1g', '1a'], ['4u']] WP #2: spg=47, count=1, dof=6, n_wps=9, wyckoff=[['2t', '2s', '2o', '1e', '1c'], ['4u'], ['2p', '1g', '1a']] [Pair 3/20] vol=162.9 ų, spg=18, dims= 6.791 6.680 3.590: 1 WP choices. WP #1: spg=18, count=2, dof=12, n_wps=4, wyckoff=[['4c', '4c'], ['4c'], ['4c']] ID 1-4: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.902, -7.177, 0.074, 0.071 67.052, 0.523, 19.414, -29.9, 8.9s [best-energy-ok] ID 2-6: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.920, -6.808, 0.111, 0.067 68.654, 0.500, 20.353, -30.8, 1.8s ID 3-8: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.992, -7.347, 0.002, 0.070 2.832, 0.999, 0.035, 0.4, 2.7s [best-energy-ok] ID 4-9: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.680, -6.891, 0.124, 0.082 ID 5-10: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.706, -6.346, 0.196, 0.124 ID 6-11: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.992, -7.344, 0.003, 0.067 3.113, 0.999, 0.042, 0.2, 2.9s ID 7-12: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.593, -6.434, 0.199, 0.084 ID 8-13: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.473, -6.430, 0.012, 0.094 ID 9-14: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.903, -7.161, 0.056, 0.070 67.338, 0.519, 19.580, -30.1, 2.1s ID 10-17: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.765, -7.131, 0.015, 0.073 80.310, 0.316, 27.851, -37.2, 1.6s ID 11-18: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.902, -7.177, 0.069, 0.077 67.252, 0.520, 19.530, -30.0, 2.0s ID 12-19: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.992, -7.347, 0.001, 0.069 2.770, 0.999, 0.033, 0.4, 3.0s [best-energy-ok] ID 13-22: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.992, -7.344, 0.002, 0.072 3.123, 0.999, 0.042, 0.2, 3.1s ID 14-26: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.992, -7.347, 0.002, 0.075 2.748, 0.999, 0.033, 0.4, 2.9s [best-energy-ok] ID 15-30: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.991, -7.344, 0.002, 0.145 3.139, 0.999, 0.043, 0.2, 2.3s ID 16-31: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.907, -7.134, 0.077, 0.052 73.635, 0.425, 23.413, -33.5, 1.7s ID 17-36: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.716, -6.892, 0.137, 0.068 84.983, 0.234, 31.186, -39.9, 1.1s ID 18-37: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.765, -7.131, 0.015, 0.184 80.391, 0.315, 27.907, -37.3, 1.5s ID 19-38: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.699, -6.698, 0.150, 0.099 ID 20-43: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.762, -6.993, 0.071, 0.087 78.821, 0.341, 26.827, -36.4, 2.6s ID 21-45: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.896, -7.060, 0.120, 0.084 3.093, 0.999, 0.041, 0.3, 3.7s ID 22-48: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.763, -7.109, 0.026, 0.128 79.917, 0.323, 27.579, -37.0, 1.4s ID 23-49: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.765, -7.131, 0.014, 0.095 80.310, 0.316, 27.851, -37.2, 1.9s ID 24-51: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.898, -7.060, 0.119, 0.099 3.048, 0.999, 0.040, 0.3, 3.3s ID 25-59: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų 0.799, -6.970, 0.079, 0.071 78.284, 0.350, 26.463, -36.1, 1.3s ID 26-61: * 16 15 18 P21212 8.51 4c 4c 4c 4c , vol=162.9 ų nan, -1.068, 0.000, 0.000 Metrics: Wr=2.7482, R2=0.9992, Chi2=0.0326, score=0.3930, accepted=True, E=-7.3469, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=2.7482, R2=0.9992, Chi2=0.0326 Best structure saved to 0510/cifs/Match_B2CLu_18.cif Accepted solution: spg=18, Wr=2.7482, R2=0.9992, Chi2=0.0326, score=0.3930, E=-7.3469, dE=0.0002, Good fit found early: spg=18, R2=0.9992, Chi2=0.0326, dE_global=0.0002. Stopping search after pair 3/20 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 10.5s 2) Structure inference: 27m 59.9s Total: 37m 10.3s Best solution: spg=18, Wr=2.7482, R2=0.9992, Chi2=0.0326, score=0.3930, E=-7.3469, dE=0.0002, Return best result in spg=18. Best inferred-SG score observed: 0.3930