No saved CIF is available for this run. The log and PXRD CSV remain available for inspection.
No Energy-R2 PNG is available for this run.
================================================================================ Run started: 2026-05-19 02:28:45 Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/BPd6_15.csv ================================================================================ Per-system run log: 0518/logs/RunLog_BPd6_15.log Using deterministic pipeline execution. Phase 1 — rank 1/21: spg=225 | Found 2 cell(s): vol=67.7–541.5 ų Phase 1 — rank 2/21: spg=216 | Found 2 cell(s): vol=67.7–541.5 ų Phase 1 — rank 3/21: spg=209 | Found 2 cell(s): vol=67.7–541.5 ų Phase 1 — rank 4/21: spg=202 | Found 2 cell(s): vol=67.7–541.5 ų Phase 1 — rank 5/21: spg=196 | Found 2 cell(s): vol=67.7–541.5 ų Phase 1 — rank 6/21: spg=230 | Found 2 cell(s): vol=191.5–994.8 ų Phase 1 — rank 7/21: spg=228 | Found 1 cell(s): vol=541.5 ų Phase 1 — rank 8/21: spg=227 | Found 1 cell(s): vol=541.5 ų Phase 1 — rank 9/21: spg=226 | Found 1 cell(s): vol=541.5 ų Phase 1 — rank 10/21: spg=219 | Found 1 cell(s): vol=541.5 ų Phase 1 — rank 11/21: spg=210 | Found 1 cell(s): vol=541.5 ų Phase 1 — rank 12/21: spg=203 | Found 1 cell(s): vol=541.5 ų Phase 1 — rank 13/21: spg=229 | Found 3 cell(s): vol=191.5–994.8 ų Phase 1 — rank 14/21: spg=217 | Found 3 cell(s): vol=191.5–994.8 ų Phase 1 — rank 15/21: spg=214 | Found 3 cell(s): vol=191.5–994.8 ų Phase 1 — rank 16/21: spg=211 | Found 3 cell(s): vol=191.5–994.8 ų Phase 1 — rank 17/21: spg=206 | Found 3 cell(s): vol=191.5–994.8 ų Phase 1 — rank 18/21: spg=204 | Found 3 cell(s): vol=191.5–994.8 ų Phase 1 — rank 19/21: spg=199 | Found 3 cell(s): vol=191.5–994.8 ų Phase 1 — rank 20/21: spg=197 | Found 3 cell(s): vol=191.5–994.8 ų Phase 1 — rank 21/21: spg=220 | Found 2 cell(s): vol=191.5–994.8 ų Phase 2: ranked 1 (cell, SPG) pair(s) from 21 seed SPG candidates. Volume range: 191.5–191.5 ų | Total candidates: 1 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 1 229 191.5 0.0009 5 6 0.062 5.764 [Pair 1/1] vol=191.5 ų, spg=229, dims= 5.764: 1 WP choices. WP #1: spg=229, count=4, dof=1, n_wps=2, wyckoff=[['2a'], ['12e']] [Pair 1/1] vol=191.5 ų, spg=229, dims= 5.764: 1 WP choices. WP #1: spg=229, count=4, dof=1, n_wps=2, wyckoff=[['2a'], ['12e']] [Pair 1/1] vol=191.5 ų, spg=229, dims= 5.764: 1 WP choices. WP #1: spg=229, count=4, dof=1, n_wps=2, wyckoff=[['2a'], ['12e']] Timing breakdown: 1) SPG + cell inference: 0m 08.1s 2) Structure inference: 0m 25.9s Total: 0m 34.0s