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MgPm2Se4_122
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaMgPm2Se4
Crystal Systemtetragonal
Input SG122
Solved SG122
R20.9952
Chi20.1049
Rwp/Wr6.7763
Statusaccepted
Valid Structures25
Candidates7
Total Time7m 37.9s
Search Details
Phase 1 SGs12
Phase 2 Pairs6
Refined Structures17
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
================================================================================ Run started: 2026-05-11 19:58:35 Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/MgPm2Se4_122.csv ================================================================================ Per-system run log: 0510/logs/RunLog_MgPm2Se4_122.log Using deterministic pipeline execution. Phase 1 — rank 1/12: spg=139 | Found 1 cell(s): vol=698.2 ų Phase 1 — rank 2/12: spg=122 | Found 1 cell(s): vol=698.2 ų Phase 1 — rank 3/12: spg=121 | Found 1 cell(s): vol=698.2 ų Phase 1 — rank 4/12: spg=119 | Found 1 cell(s): vol=698.2 ų Phase 1 — rank 5/12: spg=109 | Found 1 cell(s): vol=698.2 ų Phase 1 — rank 6/12: spg=107 | Found 1 cell(s): vol=698.2 ų Phase 1 — rank 7/12: spg=98 | Found 1 cell(s): vol=698.2 ų Phase 1 — rank 8/12: spg=97 | Found 1 cell(s): vol=698.2 ų Phase 1 — rank 9/12: spg=87 | Found 1 cell(s): vol=698.2 ų Phase 1 — rank 10/12: spg=82 | Found 1 cell(s): vol=698.2 ų Phase 1 — rank 11/12: spg=80 | Found 1 cell(s): vol=698.2 ų Phase 1 — rank 12/12: spg=79 | Found 1 cell(s): vol=698.2 ų Phase 2: ranked 6 (cell, SPG) pair(s) from 12 seed SPG candidates. Volume range: 698.2–698.2 ų | Total candidates: 7 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 1 122 698.2 0.0003 33 2 0.040 8.732 9.156 2 1 98 698.2 0.0003 33 2 0.040 8.732 9.156 3 1 87 698.2 0.0003 57 2 0.052 8.732 9.156 4 1 109 698.2 0.0003 60 2 0.054 8.732 9.156 5 2 139 698.2 0.0003 69 2 0.058 8.732 9.156 6 1 82 698.2 0.0003 75 2 0.060 8.732 9.156 [Pair 1/6] vol=698.2 ų, spg=122, dims= 8.732 9.156: 1 WP choices. WP #1: spg=122, count=30, dof=4, n_wps=3, wyckoff=[['4b'], ['8d'], ['16e']] ID 1-1: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.683, -4.914, 0.080, 0.206 ID 2-3: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.993, -5.201, 0.004, 0.083 7.755, 0.994, 0.137, -1.6, 12.4s [best-energy-ok] ID 3-5: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.597, -4.971, 0.077, 0.356 ID 4-6: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.992, -5.200, 0.002, 0.091 6.835, 0.995, 0.107, -1.3, 5.0s [best-energy-ok] ID 5-8: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.640, -5.011, 0.072, 0.452 ID 6-9: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.609, -4.988, 0.076, 0.369 ID 7-10: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.993, -5.201, 0.005, 0.083 6.776, 0.995, 0.105, -1.2, 4.1s [best-energy-ok] ID 8-11: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.788, -5.083, 0.055, 0.473 81.052, 0.310, 15.011, -35.0, 22.6s ID 9-12: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.727, -5.054, 0.063, 0.433 86.537, 0.214, 17.112, -37.7, 18.9s ID 10-13: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.991, -5.199, 0.000, 0.116 7.771, 0.994, 0.138, -1.6, 5.2s ID 11-14: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.992, -5.201, 0.004, 0.069 6.829, 0.995, 0.107, -1.3, 4.0s ID 12-15: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.992, -5.200, 0.007, 0.090 6.783, 0.995, 0.105, -1.2, 4.5s ID 13-17: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.490, -3.798, 0.166, 0.065 ID 14-18: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.993, -5.201, 0.005, 0.066 6.782, 0.995, 0.105, -1.2, 4.6s ID 15-19: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.923, -5.153, 0.031, 0.410 50.371, 0.734, 5.798, -20.2, 45.0s ID 16-20: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.599, -4.973, 0.077, 0.487 ID 17-21: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.713, -5.048, 0.064, 0.482 88.208, 0.183, 17.779, -38.6, 4.6s ID 18-23: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.992, -5.198, 0.001, 0.123 7.770, 0.994, 0.138, -1.6, 6.3s ID 19-26: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.993, -5.201, 0.005, 0.073 7.770, 0.994, 0.138, -1.6, 5.1s ID 20-27: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.992, -5.201, 0.004, 0.078 7.755, 0.994, 0.137, -1.6, 5.0s ID 21-28: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.993, -5.201, 0.005, 0.071 6.791, 0.995, 0.105, -1.2, 4.6s ID 22-30: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.993, -5.201, 0.006, 0.083 6.793, 0.995, 0.105, -1.2, 3.3s ID 23-31: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.991, -5.199, 0.000, 0.096 7.772, 0.994, 0.138, -1.6, 3.5s ID 24-32: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.603, -4.981, 0.076, 0.368 ID 25-33: * 28 6 122 I-42d 5.99 4b 8d 16e , vol=698.2 ų 0.489, -3.798, 0.166, 0.064 Metrics: Wr=6.7763, R2=0.9952, Chi2=0.1049, score=-1.2387, accepted=True, E=-5.2011, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=6.7763, R2=0.9952, Chi2=0.1049 Best structure saved to 0510/cifs/Match_MgPm2Se4_122.cif Accepted solution: spg=122, Wr=6.7763, R2=0.9952, Chi2=0.1049, score=-1.2387, E=-5.2011, dE=0.0000, Good fit found early: spg=122, R2=0.9952, Chi2=0.1049, dE_global=0.0000. Stopping search after pair 1/6 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 0m 28.9s 2) Structure inference: 7m 08.9s Total: 7m 37.9s Best solution: spg=122, Wr=6.7763, R2=0.9952, Chi2=0.1049, score=-1.2387, E=-5.2011, dE=0.0000, Return best result in spg=122. Best inferred-SG score observed: -1.2387