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K_229
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaK
Crystal Systemcubic
Input SG229
Solved SG229
R20.9872
Chi20.1084
Rwp/Wr9.526
Statusaccepted
Valid Structures10
Candidates10
Total Time1m 56.0s
Search Details
Phase 1 SGs21
Phase 2 Pairs8
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
================================================================================ Run started: 2026-05-11 18:14:57 Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/K_229.csv ================================================================================ Per-system run log: 0510/logs/RunLog_K_229.log Using deterministic pipeline execution. Phase 1 — rank 1/21: spg=229 | Found 3 cell(s): vol=145.8–1165.7 ų Phase 1 — rank 2/21: spg=217 | Found 3 cell(s): vol=145.8–1165.7 ų Phase 1 — rank 3/21: spg=211 | Found 3 cell(s): vol=145.8–1165.7 ų Phase 1 — rank 4/21: spg=204 | Found 3 cell(s): vol=145.8–1165.7 ų Phase 1 — rank 5/21: spg=199 | Found 3 cell(s): vol=145.8–1165.7 ų Phase 1 — rank 6/21: spg=197 | Found 3 cell(s): vol=145.8–1165.7 ų Phase 1 — rank 7/21: spg=206 | Found 2 cell(s): vol=757.1–1165.7 ų Phase 1 — rank 8/21: spg=214 | Found 2 cell(s): vol=757.1–1165.7 ų Phase 1 — rank 9/21: spg=228 | Found 1 cell(s): vol=1165.7 ų Phase 1 — rank 10/21: spg=227 | Found 1 cell(s): vol=1165.7 ų Phase 1 — rank 11/21: spg=226 | Found 1 cell(s): vol=1165.7 ų Phase 1 — rank 12/21: spg=225 | Found 1 cell(s): vol=1165.7 ų Phase 1 — rank 13/21: spg=219 | Found 1 cell(s): vol=1165.7 ų Phase 1 — rank 14/21: spg=216 | Found 1 cell(s): vol=1165.7 ų Phase 1 — rank 15/21: spg=210 | Found 1 cell(s): vol=1165.7 ų Phase 1 — rank 16/21: spg=209 | Found 1 cell(s): vol=1165.7 ų Phase 1 — rank 17/21: spg=203 | Found 1 cell(s): vol=1165.7 ų Phase 1 — rank 18/21: spg=202 | Found 1 cell(s): vol=1165.7 ų Phase 1 — rank 19/21: spg=196 | Found 1 cell(s): vol=1165.7 ų Phase 1 — rank 20/21: spg=230 | Found 1 cell(s): vol=1165.7 ų Phase 1 — rank 21/21: spg=220 | Found 1 cell(s): vol=1165.7 ų Phase 2: ranked 8 (cell, SPG) pair(s) from 21 seed SPG candidates. Volume range: 145.8–1165.7 ų | Total candidates: 10 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 1 229 145.8 0.0004 0 0 0.014 5.263 2 1 214 757.1 0.0008 0 5 0.105 9.114 3 1 229 757.1 0.0008 0 6 0.113 9.114 4 1 199 757.1 0.0008 9 6 0.340 9.114 5 1 206 1165.7 0.0008 10 8 0.505 10.524 6 2 229 1165.7 0.0008 10 8 0.505 10.524 7 2 220 1165.7 0.0008 10 8 0.505 10.524 8 1 217 1165.7 0.0008 20 8 0.714 10.524 [Pair 1/8] vol=145.8 ų, spg=229, dims= 5.263: 1 WP choices. WP #1: spg=229, count=68, dof=0, n_wps=1, wyckoff=[['2a']] ID 1-1: * 2 1 229 Im-3m 0.89 2a , vol=145.8 ų 0.848, -1.054, 0.002, 0.000 9.526, 0.987, 0.108, -2.4, 8.9s [best-energy-ok] Metrics: Wr=9.5260, R2=0.9872, Chi2=0.1084, score=-2.3513, accepted=True, E=-1.0542, dE=0.0000 Final refinement results: Wr=9.5260, R2=0.9872, Chi2=0.1084 Best structure saved to 0510/cifs/Match_K_229.cif Accepted solution: spg=229, Wr=9.5260, R2=0.9872, Chi2=0.1084, score=-2.3513, E=-1.0542, dE=0.0000, Good fit found for spg=229, but skipping early stop because only 1 structures have been explored [Pair 2/8] vol=757.1 ų, spg=214, dims= 9.114: 1 WP choices. WP #1: spg=214, count=1, dof=0, n_wps=1, wyckoff=[['8a']] ID 2-1: * 8 1 214 I4132 0.69 8a , vol=757.1 ų 0.561, -0.296, 0.009, 0.000 65.964, 0.386, 5.199, -26.8, 8.2s [Pair 3/8] vol=757.1 ų, spg=229, dims= 9.114: 1 WP choices. WP #1: spg=229, count=1, dof=0, n_wps=1, wyckoff=[['12d']] ID 3-1: * 12 1 229 Im-3m 1.03 12d , vol=757.1 ų 0.611, -0.236, 0.017, 0.000 71.988, 0.268, 6.192, -29.6, 9.3s [Pair 4/8] vol=757.1 ų, spg=199, dims= 9.114: 1 WP choices. WP #1: spg=199, count=1, dof=1, n_wps=1, wyckoff=[['8a']] ID 4-1: * 8 2 199 I213 0.69 8a , vol=757.1 ų 0.490, -0.673, 0.006, 0.296 81.290, 0.067, 7.895, -34.0, 3.3s ID 5-2: * 8 2 199 I213 0.69 8a , vol=757.1 ų 0.288, -0.951, 0.001, 0.000 83.951, 0.005, 8.420, -35.3, 2.6s ID 6-3: * 8 2 199 I213 0.69 8a , vol=757.1 ų 0.359, -0.879, 0.002, 0.214 83.952, 0.005, 8.421, -35.3, 3.7s ID 7-4: * 8 2 199 I213 0.69 8a , vol=757.1 ų 0.359, -0.879, 0.002, 0.214 83.952, 0.005, 8.421, -35.3, 3.7s ID 8-5: * 8 2 199 I213 0.69 8a , vol=757.1 ų 0.536, -0.463, 0.008, 0.237 76.794, 0.167, 7.046, -31.9, 3.0s ID 9-6: * 8 2 199 I213 0.69 8a , vol=757.1 ų 0.560, -0.318, 0.009, 0.102 67.087, 0.365, 5.377, -27.4, 11.0s ID 10-7: * 8 2 199 I213 0.69 8a , vol=757.1 ų 0.560, -0.318, 0.009, 0.102 67.087, 0.365, 5.377, -27.4, 10.6s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 0m 03.9s 2) Structure inference: 1m 52.1s Total: 1m 56.0s Best solution: spg=229, Wr=9.5260, R2=0.9872, Chi2=0.1084, score=-2.3513, E=-1.0542, dE=0.0000, Return best result in spg=229. Best inferred-SG score observed: -2.3513