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Be2F5Tl_15
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBe2F5Tl
Crystal Systemmonoclinic
Input SG15
Solved SG12
R20.9939
Chi20.1671
Rwp/Wr7.5736
Statusbest_result
Valid Structures22
Candidates56
Total Time19m 42.5s
Search Details
Phase 1 SGs26
Phase 2 Pairs11
Refined Structures22
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
================================================================================ Run started: 2026-05-19 03:13:01 Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/Be2F5Tl_15.csv ================================================================================ Per-system run log: 0518/logs/RunLog_Be2F5Tl_15.log Using deterministic pipeline execution. Phase 1 — rank 1/26: spg=57 | Found 1 cell(s): vol=900.0 ų Phase 1 — rank 2/26: spg=29 | Found 1 cell(s): vol=900.0 ų Phase 1 — rank 3/26: spg=59 | Found 6 cell(s): vol=820.3–900.0 ų Phase 1 — rank 4/26: spg=31 | Found 6 cell(s): vol=820.3–900.0 ų Phase 1 — rank 5/26: spg=18 | Found 4 cell(s): vol=820.3–900.0 ų Phase 1 — rank 6/26: spg=51 | Found 6 cell(s): vol=820.3–900.0 ų Phase 1 — rank 7/26: spg=28 | Found 6 cell(s): vol=820.3–900.0 ų Phase 1 — rank 8/26: spg=26 | Found 5 cell(s): vol=820.3–900.0 ų Phase 1 — rank 9/26: spg=49 | Found 2 cell(s): vol=900.0 ų Phase 1 — rank 10/26: spg=27 | Found 1 cell(s): vol=900.0 ų Phase 1 — rank 11/26: spg=53 | Found 1 cell(s): vol=900.0 ų Phase 1 — rank 12/26: spg=30 | Found 1 cell(s): vol=900.0 ų Phase 1 — rank 13/26: spg=58 | Found 2 cell(s): vol=900.0 ų Phase 1 — rank 14/26: spg=34 | Found 2 cell(s): vol=900.0 ų Phase 1 — rank 15/26: spg=62 | Found 1 cell(s): vol=900.0 ų Phase 1 — rank 16/26: spg=33 | Found 1 cell(s): vol=900.0 ų Phase 1 — rank 17/26: spg=17 | Found 5 cell(s): vol=820.3–900.0 ų Phase 1 — rank 18/26: spg=47 | Found 12 cell(s): vol=820.3–900.0 ų Phase 1 — rank 19/26: spg=25 | Found 6 cell(s): vol=820.3–900.0 ų Phase 1 — rank 20/26: spg=16 | Found 2 cell(s): vol=820.3–900.0 ų Phase 1 — rank 21/26: spg=19 | Found 1 cell(s): vol=900.0 ų Phase 1 — rank 22/26: spg=12 | Found 3 cell(s): vol=247.3–495.2 ų Phase 1 — rank 23/26: spg=8 | Found 3 cell(s): vol=247.3–495.2 ų Phase 1 — rank 24/26: spg=5 | Found 3 cell(s): vol=247.3–495.2 ų Phase 1 — rank 25/26: spg=15 | Found 2 cell(s): vol=495.2 ų Phase 1 — rank 26/26: spg=9 | Found 2 cell(s): vol=495.2 ų Phase 2: ranked 11 (cell, SPG) pair(s) from 26 seed SPG candidates. Volume range: 247.3–495.2 ų | Total candidates: 56 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 12 247.3 0.0022 42 0 0.029 8.187 4.714 6.409 88.700 2 3 5 247.3 0.0022 176 0 0.059 8.187 4.714 6.409 88.700 3 3 8 247.3 0.0022 306 0 0.078 8.187 4.714 6.409 88.700 4 1 9 495.2 0.0050 216 3 0.257 15.059 4.718 8.190 58.330 5 1 9 495.2 0.0053 216 5 0.322 8.190 4.718 15.059 58.330 6 7 15 495.2 0.0050 492 3 0.387 15.059 4.718 8.190 58.330 7 7 15 495.2 0.0053 492 5 0.486 8.190 4.718 15.059 58.330 8 3 5 495.2 0.0050 572 6 0.552 15.059 4.718 8.190 58.330 9 3 5 495.2 0.0051 572 8 0.634 8.190 4.718 15.059 58.330 10 13 12 495.2 0.0050 1748 6 0.966 15.059 4.718 8.190 58.330 11 13 12 495.2 0.0051 1748 8 1.109 8.190 4.718 15.059 58.330 [Pair 1/11] vol=247.3 ų, spg=12, dims= 8.187 4.714 6.409 88.700: 2 WP choices. WP #1: spg=12, count=1, dof=6, n_wps=5, wyckoff=[['4i'], ['4i', '4i', '2a'], ['2d']] ID 1-1: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.990, -5.208, 0.001, 0.096 17.234, 0.968, 0.865, -5.6, 15.0s [best-energy-ok] ID 2-2: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.990, -5.209, 0.001, 0.077 18.006, 0.965, 0.945, -5.9, 4.7s ID 3-6: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.990, -5.209, 0.000, 0.052 17.863, 0.966, 0.930, -5.9, 5.4s ID 4-8: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.990, -5.209, 0.001, 0.070 14.461, 0.978, 0.609, -4.4, 5.3s [best-energy-ok] ID 5-10: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.990, -5.211, 0.002, 0.131 7.575, 0.994, 0.167, -1.6, 5.6s [best-energy-ok] ID 6-11: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.990, -5.212, 0.000, 0.092 7.580, 0.994, 0.167, -1.6, 5.8s ID 7-12: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.990, -5.212, 0.001, 0.055 7.574, 0.994, 0.167, -1.6, 5.5s [best-energy-ok] ID 8-15: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.936, -4.408, 0.049, 0.081 7.755, 0.994, 0.175, -1.6, 41.8s ID 9-16: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.990, -5.211, 0.001, 0.090 7.574, 0.994, 0.167, -1.6, 5.2s [best-energy-ok] ID 10-18: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.990, -5.208, 0.002, 0.178 13.928, 0.979, 0.565, -4.2, 5.5s ID 11-21: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.990, -5.209, 0.001, 0.224 7.632, 0.994, 0.170, -1.6, 4.2s ID 12-22: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.990, -5.209, 0.000, 0.074 17.944, 0.965, 0.938, -5.9, 5.6s ID 13-23: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.944, -2.364, 0.023, 0.084 17.461, 0.967, 0.888, -5.7, 5.0s ID 14-25: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.990, -5.209, 0.000, 0.064 17.794, 0.966, 0.922, -5.9, 5.4s ID 15-26: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.990, -5.211, 0.003, 0.096 7.576, 0.994, 0.167, -1.6, 5.1s ID 16-30: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.917, -2.801, 0.052, 0.366 15.352, 0.975, 0.687, -4.8, 45.0s ID 17-31: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.990, -5.211, 0.001, 0.094 7.579, 0.994, 0.167, -1.6, 5.3s ID 18-34: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.990, -5.209, 0.000, 0.092 17.728, 0.966, 0.916, -5.8, 4.9s ID 19-38: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.990, -5.211, 0.001, 0.081 7.632, 0.994, 0.170, -1.6, 4.1s ID 20-40: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.990, -5.208, 0.000, 0.086 17.894, 0.966, 0.933, -5.9, 5.0s ID 21-42: * 16 10 12 C2/m 4.26 4i 4i 4i 2a 2d , vol=247.3 ų 0.990, -5.211, 0.002, 0.080 7.576, 0.994, 0.167, -1.6, 5.2s Metrics: Wr=7.5736, R2=0.9939, Chi2=0.1671, score=-1.5721, accepted=False, E=-5.2112, dE=0.0004 Final refinement results: Wr=7.5736, R2=0.9939, Chi2=0.1671 Best structure saved to 0518/cifs/Match_Be2F5Tl_12.cif Excellent r2 fit (not strictly accepted: R2=0.9939, Chi2=0.1671, dE_global=0.0004) for spg=12. Will finish remaining WPs for pair 1, then stop. WP #2: spg=12, count=1, dof=0, n_wps=6, wyckoff=[['4e'], ['4f', '2d', '2c', '2b'], ['2a']] ID 22-1: * 16 4 12 C2/m 4.26 4e 4f 2d 2c 2b 2a , vol=247.3 ų 0.959, -2.381, 0.023, 0.000 73.708, 0.418, 15.829, -32.0, 4.5s Stopping after pair 1/11 (excellent r2 fit found; all WPs for this pair have been explored). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 35.8s 2) Structure inference: 9m 06.7s Total: 19m 42.5s No acceptance; return best result in spg=12 Best inferred-SG score observed: -1.5721