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F6K2LiPd_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF6K2LiPd
Crystal Systemcubic
Input SG225
Solved SG201
R20.9985
Chi20.0298
Rwp/Wr3.8274
Statusaccepted
Valid Structures10
Candidates9
Total Time2m 40.8s
Search Details
Phase 1 SGs14
Phase 2 Pairs6
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
================================================================================ Run started: 2026-05-11 16:02:13 Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/F6K2LiPd_225.csv ================================================================================ Per-system run log: 0510/logs/RunLog_F6K2LiPd_225.log Using deterministic pipeline execution. Phase 1 — rank 1/14: spg=225 | Found 1 cell(s): vol=566.4 ų Phase 1 — rank 2/14: spg=216 | Found 1 cell(s): vol=566.4 ų Phase 1 — rank 3/14: spg=209 | Found 1 cell(s): vol=566.4 ų Phase 1 — rank 4/14: spg=202 | Found 1 cell(s): vol=566.4 ų Phase 1 — rank 5/14: spg=196 | Found 1 cell(s): vol=566.4 ų Phase 1 — rank 6/14: spg=221 | Found 1 cell(s): vol=566.4 ų Phase 1 — rank 7/14: spg=215 | Found 1 cell(s): vol=566.4 ų Phase 1 — rank 8/14: spg=208 | Found 1 cell(s): vol=566.4 ų Phase 1 — rank 9/14: spg=207 | Found 1 cell(s): vol=566.4 ų Phase 1 — rank 10/14: spg=205 | Found 1 cell(s): vol=566.4 ų Phase 1 — rank 11/14: spg=201 | Found 1 cell(s): vol=566.4 ų Phase 1 — rank 12/14: spg=200 | Found 1 cell(s): vol=566.4 ų Phase 1 — rank 13/14: spg=198 | Found 1 cell(s): vol=566.4 ų Phase 1 — rank 14/14: spg=195 | Found 1 cell(s): vol=566.4 ų Phase 2: ranked 6 (cell, SPG) pair(s) from 14 seed SPG candidates. Volume range: 566.4–566.4 ų | Total candidates: 9 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 2 225 566.4 0.0003 8 0 0.012 8.274 2 2 216 566.4 0.0003 16 0 0.018 8.274 3 1 201 566.4 0.0003 24 10 0.071 8.274 4 1 205 566.4 0.0003 32 10 0.082 8.274 5 2 221 566.4 0.0003 56 10 0.109 8.274 6 1 198 566.4 0.0003 80 10 0.130 8.274 [Pair 1/6] vol=566.4 ų, spg=225, dims= 8.274: 2 WP choices. WP #1: spg=225, count=18, dof=1, n_wps=4, wyckoff=[['24e'], ['8c'], ['4b'], ['4a']] ID 1-3: * 40 2 225 Fm-3m 3.58 24e 8c 4b 4a , vol=566.4 ų 0.963, -4.343, 0.002, 0.034 3.827, 0.998, 0.030, -0.0, 7.7s [best-energy-ok] ID 2-4: * 40 2 225 Fm-3m 3.58 24e 8c 4b 4a , vol=566.4 ų 0.963, -4.343, 0.002, 0.034 3.827, 0.998, 0.030, -0.0, 2.2s Metrics: Wr=3.8274, R2=0.9985, Chi2=0.0298, score=-0.0392, accepted=True, E=-4.3432, dE=0.0000 Final refinement results: Wr=3.8274, R2=0.9985, Chi2=0.0298 Best structure saved to 0510/cifs/Match_F6K2LiPd_225.cif Accepted solution: spg=225, Wr=3.8274, R2=0.9985, Chi2=0.0298, score=-0.0392, E=-4.3432, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 2 structures have been explored WP #2: spg=225, count=92, dof=0, n_wps=4, wyckoff=[['24d'], ['8c'], ['4b'], ['4a']] ID 3-1: * 40 1 225 Fm-3m 3.58 24d 8c 4b 4a , vol=566.4 ų 0.944, -3.013, 0.140, 0.000 14.988, 0.976, 0.458, -4.6, 2.4s Accepted solution: spg=225, Wr=3.8274, R2=0.9985, Chi2=0.0298, score=-0.0392, E=-4.3432, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 3 structures have been explored [Pair 2/6] vol=566.4 ų, spg=216, dims= 8.274: 2 WP choices. WP #1: spg=216, count=3, dof=1, n_wps=5, wyckoff=[['24f'], ['4d', '4b'], ['4c'], ['4a']] ID 4-3: * 40 2 216 F-43m 3.58 24f 4d 4b 4c 4a , vol=566.4 ų 0.852, -3.955, 0.105, 0.043 50.118, 0.736, 5.118, -20.0, 3.2s ID 5-4: * 40 2 216 F-43m 3.58 24f 4d 4b 4c 4a , vol=566.4 ų 0.852, -3.955, 0.105, 0.043 50.118, 0.736, 5.118, -20.0, 3.0s WP #2: spg=216, count=3, dof=1, n_wps=5, wyckoff=[['24f'], ['4d', '4b'], ['4a'], ['4c']] ID 6-3: * 40 2 216 F-43m 3.58 24f 4d 4b 4a 4c , vol=566.4 ų 0.873, -3.652, 0.019, 0.013 35.328, 0.869, 2.543, -13.3, 3.5s ID 7-4: * 40 2 216 F-43m 3.58 24f 4d 4b 4a 4c , vol=566.4 ų 0.873, -3.652, 0.019, 0.013 35.328, 0.869, 2.543, -13.3, 3.1s [Pair 3/6] vol=566.4 ų, spg=201, dims= 8.274: 1 WP choices. WP #1: spg=201, count=2, dof=3, n_wps=5, wyckoff=[['24h'], ['6d', '2a'], ['4c'], ['4b']] ID 8-1: * 40 4 201 Pn-3 3.58 24h 6d 2a 4c 4b , vol=566.4 ų 0.825, -3.172, 0.131, 0.046 53.086, 0.704, 5.742, -21.3, 1.9s ID 9-2: * 40 4 201 Pn-3 3.58 24h 6d 2a 4c 4b , vol=566.4 ų 0.963, -4.343, 0.002, 0.034 3.827, 0.998, 0.030, -0.0, 2.3s [best-energy-ok] ID 10-3: * 40 4 201 Pn-3 3.58 24h 6d 2a 4c 4b , vol=566.4 ų 0.963, -4.342, 0.000, 0.049 4.895, 0.997, 0.049, -0.5, 3.3s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.8274, R2=0.9985, Chi2=0.0298, score=-0.0392, accepted=True, E=-4.3432, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.8274, R2=0.9985, Chi2=0.0298 Best structure saved to 0510/cifs/Match_F6K2LiPd_201.cif Accepted solution: spg=201, Wr=3.8274, R2=0.9985, Chi2=0.0298, score=-0.0392, E=-4.3432, dE=0.0000, Good fit found early: spg=201, R2=0.9985, Chi2=0.0298, dE_global=0.0000. Stopping search after pair 3/6 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 0m 06.4s 2) Structure inference: 2m 34.4s Total: 2m 40.8s Best solution: spg=225, Wr=3.8274, R2=0.9985, Chi2=0.0298, score=-0.0392, E=-4.3432, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: -0.0392