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B3Ir2Mg4_5
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB3Ir2Mg4
Crystal Systemmonoclinic
Input SG5
Solved SG12
R20.9937
Chi20.0825
Rwp/Wr7.6971
Statusaccepted
Valid Structures24
Candidates45
Total Time22m 57.7s
Search Details
Phase 1 SGs22
Phase 2 Pairs17
Refined Structures21
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
================================================================================ Run started: 2026-05-19 02:12:21 Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/B3Ir2Mg4_5.csv ================================================================================ Per-system run log: 0518/logs/RunLog_B3Ir2Mg4_5.log Using deterministic pipeline execution. Phase 1 — rank 1/22: spg=57 | Found 1 cell(s): vol=1153.9 ų Phase 1 — rank 2/22: spg=53 | Found 1 cell(s): vol=1153.9 ų Phase 1 — rank 3/22: spg=30 | Found 1 cell(s): vol=1153.9 ų Phase 1 — rank 4/22: spg=29 | Found 1 cell(s): vol=1153.9 ų Phase 1 — rank 5/22: spg=19 | Found 2 cell(s): vol=1001.3–1154.1 ų Phase 1 — rank 6/22: spg=18 | Found 11 cell(s): vol=792.3–1182.5 ų Phase 1 — rank 7/22: spg=51 | Found 11 cell(s): vol=1003.5–1182.5 ų Phase 1 — rank 8/22: spg=28 | Found 11 cell(s): vol=1003.5–1182.5 ų Phase 1 — rank 9/22: spg=26 | Found 10 cell(s): vol=1003.5–1182.5 ų Phase 1 — rank 10/22: spg=59 | Found 10 cell(s): vol=792.3–1182.5 ų Phase 1 — rank 11/22: spg=31 | Found 10 cell(s): vol=792.3–1182.5 ų Phase 1 — rank 12/22: spg=49 | Found 2 cell(s): vol=1153.9 ų Phase 1 — rank 13/22: spg=27 | Found 1 cell(s): vol=1153.9 ų Phase 1 — rank 14/22: spg=17 | Found 16 cell(s): vol=792.3–1182.5 ų Phase 1 — rank 15/22: spg=47 | Found 42 cell(s): vol=792.3–1182.5 ų Phase 1 — rank 16/22: spg=25 | Found 21 cell(s): vol=792.3–1182.5 ų Phase 1 — rank 17/22: spg=16 | Found 7 cell(s): vol=792.3–1182.5 ų Phase 1 — rank 18/22: spg=12 | Found 6 cell(s): vol=260.2–521.3 ų Phase 1 — rank 19/22: spg=8 | Found 6 cell(s): vol=260.2–521.3 ų Phase 1 — rank 20/22: spg=5 | Found 6 cell(s): vol=260.2–521.3 ų Phase 1 — rank 21/22: spg=15 | Found 4 cell(s): vol=520.5–520.8 ų Phase 1 — rank 22/22: spg=9 | Found 4 cell(s): vol=520.5–520.8 ų Phase 2: ranked 17 (cell, SPG) pair(s) from 22 seed SPG candidates. Volume range: 260.2–521.3 ų | Total candidates: 45 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 12 260.2 0.0010 88 1 0.030 8.597 4.840 6.894 65.140 2 1 8 260.2 0.0010 126 1 0.036 8.597 4.840 6.894 65.140 3 5 5 260.2 0.0010 310 1 0.057 8.597 4.840 6.894 65.140 4 3 15 520.5 0.0020 245 3 0.132 8.592 4.843 13.779 65.210 5 1 5 520.5 0.0020 174 5 0.136 8.592 4.843 13.779 65.210 6 3 15 520.6 0.0017 272 4 0.144 8.599 4.840 16.925 47.660 7 1 5 520.6 0.0017 192 7 0.153 8.599 4.840 16.925 47.660 8 1 5 520.8 0.0032 168 6 0.173 8.600 4.841 12.823 77.310 9 3 15 520.8 0.0032 236 4 0.174 12.823 4.841 8.600 77.310 10 3 15 520.8 0.0033 236 4 0.176 8.600 4.841 12.823 77.310 11 1 5 520.8 0.0032 168 7 0.185 12.823 4.841 8.600 77.310 12 4 12 520.5 0.0020 587 5 0.250 8.592 4.843 13.779 65.210 13 4 12 520.6 0.0017 668 7 0.286 8.599 4.840 16.925 47.660 14 4 12 520.8 0.0032 560 6 0.316 8.600 4.841 12.823 77.310 15 4 12 520.8 0.0032 560 7 0.338 12.823 4.841 8.600 77.310 16 1 5 521.3 0.0169 186 8 0.403 15.499 6.836 4.921 88.750 17 4 12 521.3 0.0169 543 8 0.688 15.499 6.836 4.921 88.750 [Pair 1/17] vol=260.2 ų, spg=12, dims= 8.597 4.840 6.894 65.140: 2 WP choices. WP #1: spg=12, count=4, dof=8, n_wps=5, wyckoff=[['4i', '2c'], ['4i'], ['4i', '4i']] ID 1-2: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.965, -4.499, 0.022, 0.045 7.697, 0.994, 0.083, -1.6, 15.7s [best-energy-ok] ID 2-5: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.875, -4.768, 0.014, 0.089 84.438, 0.248, 9.932, -35.4, 2.5s ID 3-7: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.910, -4.869, 0.002, 0.069 79.897, 0.326, 8.893, -33.2, 16.4s ID 4-8: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.912, -4.157, 0.045, 0.083 56.493, 0.663, 4.446, -22.5, 4.1s ID 5-9: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.987, -4.624, 0.003, 0.076 7.301, 0.994, 0.074, -1.4, 6.9s ID 6-11: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.932, -4.837, 0.003, 0.098 76.029, 0.390, 8.053, -31.4, 2.2s ID 7-15: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.773, -2.096, 0.086, 0.349 ID 8-22: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.793, -4.568, 0.016, 0.074 77.169, 0.372, 8.296, -32.0, 19.1s ID 9-23: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.713, -4.664, 0.099, 0.083 87.619, 0.190, 10.695, -36.9, 8.2s ID 10-24: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.903, -4.994, 0.012, 0.069 80.586, 0.315, 9.047, -33.6, 18.9s ID 11-25: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.754, -5.065, 0.006, 0.086 76.807, 0.377, 8.218, -31.8, 5.2s ID 12-27: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.980, -4.827, 0.004, 0.085 6.442, 0.996, 0.058, -1.1, 6.3s Refinement failed; continuing search without refined metrics. ID 13-28: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.709, -4.862, 0.015, 0.092 [refine-failed] ID 14-30: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.920, -4.622, 0.021, 0.096 52.343, 0.711, 3.817, -20.6, 13.5s Refinement failed; continuing search without refined metrics. ID 15-31: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.708, -4.862, 0.016, 0.096 [refine-failed] ID 16-32: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.910, -4.868, 0.002, 0.067 79.482, 0.333, 8.801, -33.1, 32.5s ID 17-33: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.828, -4.664, 0.012, 0.107 83.206, 0.269, 9.644, -34.8, 3.8s ID 18-38: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.751, -5.065, 0.012, 0.093 75.629, 0.396, 7.968, -31.3, 5.2s ID 19-39: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.710, -4.859, 0.028, 0.208 76.425, 0.384, 8.137, -31.6, 48.7s ID 20-40: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.940, -4.904, 0.062, 0.271 14.663, 0.977, 0.300, -4.5, 7.6s ID 21-41: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.799, -4.898, 0.003, 0.077 87.879, 0.185, 10.758, -37.0, 6.6s ID 22-42: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.783, -4.725, 0.116, 0.074 68.050, 0.511, 6.451, -27.7, 3.5s ID 23-47: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.795, -4.789, 0.015, 0.090 86.879, 0.203, 10.515, -36.5, 21.5s ID 24-50: * 18 12 12 C2/m 6.56 4i 2c 4i 4i 4i , vol=260.2 ų 0.851, -4.995, 0.012, 0.232 80.797, 0.311, 9.094, -33.7, 18.4s Metrics: Wr=7.6971, R2=0.9937, Chi2=0.0825, score=-1.6047, accepted=True, E=-4.4991, dE=0.5658 Early stop: excellent solution found. Final refinement results: Wr=7.6971, R2=0.9937, Chi2=0.0825 Best structure saved to 0518/cifs/Match_B3Ir2Mg4_12.cif Accepted solution: spg=12, Wr=7.6971, R2=0.9937, Chi2=0.0825, score=-1.6047, E=-4.4991, dE=0.5658, Good fit found for spg=12, but skipping quality-based early stop because dE_global=0.5658 exceeds 0.1000 eV/atom; search may still stop via the structure-budget criterion. Accepted solution found and structure budget reached (24/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 07.4s 2) Structure inference: 12m 50.3s Total: 22m 57.7s Best solution: spg=12, Wr=7.6971, R2=0.9937, Chi2=0.0825, score=-1.6047, E=-4.4991, dE=0.5658, Return best result in spg=12. Best inferred-SG score observed: -1.6047