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InLa3N_221
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaInLa3N
Crystal Systemcubic
Input SG221
Solved SG199
R20.9923
Chi20.0967
Rwp/Wr8.7087
Statusaccepted
Valid Structures10
Candidates5
Total Time3m 37.0s
Search Details
Phase 1 SGs21
Phase 2 Pairs3
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
================================================================================ Run started: 2026-05-11 17:44:07 Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/InLa3N_221.csv ================================================================================ Per-system run log: 0510/logs/RunLog_InLa3N_221.log Using deterministic pipeline execution. Phase 1 — rank 1/21: spg=225 | Found 2 cell(s): vol=135.7–1085.3 ų Phase 1 — rank 2/21: spg=216 | Found 2 cell(s): vol=135.7–1085.3 ų Phase 1 — rank 3/21: spg=209 | Found 2 cell(s): vol=135.7–1085.3 ų Phase 1 — rank 4/21: spg=202 | Found 2 cell(s): vol=135.7–1085.3 ų Phase 1 — rank 5/21: spg=196 | Found 2 cell(s): vol=135.7–1085.3 ų Phase 1 — rank 6/21: spg=228 | Found 1 cell(s): vol=1085.3 ų Phase 1 — rank 7/21: spg=227 | Found 1 cell(s): vol=1085.3 ų Phase 1 — rank 8/21: spg=226 | Found 1 cell(s): vol=1085.3 ų Phase 1 — rank 9/21: spg=219 | Found 1 cell(s): vol=1085.3 ų Phase 1 — rank 10/21: spg=210 | Found 1 cell(s): vol=1085.3 ų Phase 1 — rank 11/21: spg=203 | Found 1 cell(s): vol=1085.3 ų Phase 1 — rank 12/21: spg=229 | Found 2 cell(s): vol=383.7–1085.3 ų Phase 1 — rank 13/21: spg=217 | Found 2 cell(s): vol=383.7–1085.3 ų Phase 1 — rank 14/21: spg=214 | Found 2 cell(s): vol=383.7–1085.3 ų Phase 1 — rank 15/21: spg=211 | Found 2 cell(s): vol=383.7–1085.3 ų Phase 1 — rank 16/21: spg=206 | Found 2 cell(s): vol=383.7–1085.3 ų Phase 1 — rank 17/21: spg=204 | Found 2 cell(s): vol=383.7–1085.3 ų Phase 1 — rank 18/21: spg=199 | Found 2 cell(s): vol=383.7–1085.3 ų Phase 1 — rank 19/21: spg=197 | Found 2 cell(s): vol=383.7–1085.3 ų Phase 1 — rank 20/21: spg=230 | Found 1 cell(s): vol=383.7 ų Phase 1 — rank 21/21: spg=220 | Found 1 cell(s): vol=383.7 ų Phase 2: ranked 3 (cell, SPG) pair(s) from 21 seed SPG candidates. Volume range: 1085.3–1085.3 ų | Total candidates: 5 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 1085.3 0.0001 20 5 0.022 10.277 2 1 199 1085.3 0.0001 40 8 0.038 10.277 3 2 204 1085.3 0.0001 40 8 0.038 10.277 [Pair 1/3] vol=1085.3 ų, spg=225, dims= 10.277: 2 WP choices. WP #1: spg=225, count=27, dof=1, n_wps=4, wyckoff=[['8c'], ['24e'], ['4b', '4a']] ID 1-3: * 40 2 225 Fm-3m 6.68 8c 24e 4b 4a , vol=1085.3 ų 0.986, -6.050, 0.001, 0.142 8.716, 0.992, 0.097, -2.0, 9.7s [best-energy-ok] ID 2-4: * 40 2 225 Fm-3m 6.68 8c 24e 4b 4a , vol=1085.3 ų 0.986, -6.050, 0.001, 0.142 8.716, 0.992, 0.097, -2.0, 2.8s ID 3-9: * 40 2 225 Fm-3m 6.68 8c 24e 4b 4a , vol=1085.3 ų 0.986, -6.050, 0.001, 0.142 8.716, 0.992, 0.097, -2.0, 2.8s ID 4-10: * 40 2 225 Fm-3m 6.68 8c 24e 4b 4a , vol=1085.3 ų 0.986, -6.050, 0.001, 0.142 8.716, 0.992, 0.097, -2.0, 3.1s Metrics: Wr=8.7160, R2=0.9923, Chi2=0.0969, score=-2.0173, accepted=True, E=-6.0504, dE=0.0000 Final refinement results: Wr=8.7160, R2=0.9923, Chi2=0.0969 Best structure saved to 0510/cifs/Match_InLa3N_225.cif Accepted solution: spg=225, Wr=8.7160, R2=0.9923, Chi2=0.0969, score=-2.0173, E=-6.0504, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 4 structures have been explored WP #2: spg=225, count=27, dof=1, n_wps=4, wyckoff=[['4b', '4a'], ['24e'], ['8c']] Accepted solution: spg=225, Wr=8.7160, R2=0.9923, Chi2=0.0969, score=-2.0173, E=-6.0504, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 4 structures have been explored [Pair 2/3] vol=1085.3 ų, spg=199, dims= 10.277: 1 WP choices. WP #1: spg=199, count=4, dof=4, n_wps=4, wyckoff=[['8a'], ['12b', '12b'], ['8a']] ID 5-4: * 40 5 199 I213 6.68 8a 12b 12b 8a , vol=1085.3 ų 0.986, -6.050, 0.001, 0.062 8.714, 0.992, 0.097, -2.0, 3.7s [best-energy-ok] ID 6-7: * 40 5 199 I213 6.68 8a 12b 12b 8a , vol=1085.3 ų 0.986, -6.050, 0.001, 0.074 8.752, 0.992, 0.098, -2.0, 3.4s ID 7-10: * 40 5 199 I213 6.68 8a 12b 12b 8a , vol=1085.3 ų 0.986, -6.051, 0.001, 0.030 8.709, 0.992, 0.097, -2.0, 3.7s [best-energy-ok] ID 8-14: * 40 5 199 I213 6.68 8a 12b 12b 8a , vol=1085.3 ų 0.458, -5.424, 0.017, 0.441 ID 9-16: * 40 5 199 I213 6.68 8a 12b 12b 8a , vol=1085.3 ų 0.733, -5.530, 0.011, 0.333 ID 10-17: * 40 5 199 I213 6.68 8a 12b 12b 8a , vol=1085.3 ų 0.986, -6.049, 0.001, 0.150 8.732, 0.992, 0.097, -2.0, 3.8s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=8.7087, R2=0.9923, Chi2=0.0967, score=-2.0144, accepted=True, E=-6.0507, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=8.7087, R2=0.9923, Chi2=0.0967 Best structure saved to 0510/cifs/Match_InLa3N_199.cif Accepted solution: spg=199, Wr=8.7087, R2=0.9923, Chi2=0.0967, score=-2.0144, E=-6.0507, dE=0.0000, Good fit found early: spg=199, R2=0.9923, Chi2=0.0967, dE_global=0.0000. Stopping search after pair 2/3 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 0m 04.6s 2) Structure inference: 3m 32.4s Total: 3m 37.0s Best solution: spg=199, Wr=8.7087, R2=0.9923, Chi2=0.0967, score=-2.0144, E=-6.0507, dE=0.0000, Return best result in spg=199. Best inferred-SG score observed: -2.0144