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Cu2O3_14

Solved Structure

No saved CIF is available for this run. The log and PXRD CSV remain available for inspection.
Energy-R2 Fit

No Energy-R2 PNG is available for this run.
Run Summary

FormulaCu2O3
Crystal Systemmonoclinic
Input SG14
Solved SGn/a
R2n/a
Chi2n/a
Rwp/Wrn/a
Statusno_saved_cif
Valid Structures3
Candidates3
Total Time1h 44m 27.4s
Download PXRD CSV Download Log
Search Details

Phase 1 SGs31
Phase 2 Pairs1
Refined Structures0
Refine Failures0
Log Preview

================================================================================
Run started: 2026-05-19 13:02:53
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/Cu2O3_14.csv
================================================================================
Per-system run log: 0518/logs/RunLog_Cu2O3_14.log

Using deterministic pipeline execution.
Phase 1 — rank  1/31: spg=57 | Found 3 cell(s): vol=1079.6–1080.8 Å³
Phase 1 — rank  2/31: spg=29 | Found 3 cell(s): vol=1079.6–1080.8 Å³
Phase 1 — rank  3/31: spg=54 | Found 1 cell(s): vol=1080.8 Å³
Phase 1 — rank  4/31: spg=55 | Found 6 cell(s): vol=539.2–1080.8 Å³
Phase 1 — rank  5/31: spg=32 | Found 6 cell(s): vol=539.2–1080.8 Å³
Phase 1 — rank  6/31: spg=51 | Found 16 cell(s): vol=539.2–1160.3 Å³
Phase 1 — rank  7/31: spg=28 | Found 16 cell(s): vol=539.2–1160.3 Å³
Phase 1 — rank  8/31: spg=26 | Found 13 cell(s): vol=539.2–1160.3 Å³
Phase 1 — rank  9/31: spg=49 | Found 4 cell(s): vol=1079.6–1080.8 Å³
Phase 1 — rank 10/31: spg=27 | Found 2 cell(s): vol=1079.6–1080.8 Å³
Phase 1 — rank 11/31: spg=53 | Found 7 cell(s): vol=1079.6–1160.3 Å³
Phase 1 — rank 12/31: spg=30 | Found 7 cell(s): vol=1079.6–1160.3 Å³
Phase 1 — rank 13/31: spg=59 | Found 22 cell(s): vol=539.2–1160.3 Å³
Phase 1 — rank 14/31: spg=31 | Found 22 cell(s): vol=539.2–1160.3 Å³
Phase 1 — rank 15/31: spg=47 | Found 33 cell(s): vol=539.2–1160.3 Å³
Phase 1 — rank 16/31: spg=25 | Found 17 cell(s): vol=539.2–1160.3 Å³
Phase 1 — rank 17/31: spg=16 | Found 6 cell(s): vol=539.2–1160.3 Å³
Phase 1 — rank 18/31: spg=17 | Found 17 cell(s): vol=539.2–1160.3 Å³
Phase 1 — rank 19/31: spg=18 | Found 16 cell(s): vol=539.2–1160.3 Å³
Phase 1 — rank 20/31: spg=19 | Found 5 cell(s): vol=539.2–1160.3 Å³
Phase 1 — rank 21/31: spg=52 | Found 4 cell(s): vol=1160.3–1160.3 Å³
Phase 1 — rank 22/31: spg=48 | Found 6 cell(s): vol=1160.3–1160.3 Å³
Phase 1 — rank 23/31: spg=58 | Found 14 cell(s): vol=1009.5–1160.3 Å³
Phase 1 — rank 24/31: spg=34 | Found 14 cell(s): vol=1009.5–1160.3 Å³
Phase 1 — rank 25/31: spg=62 | Found 5 cell(s): vol=1079.6–1160.3 Å³
Phase 1 — rank 26/31: spg=33 | Found 5 cell(s): vol=1079.6–1160.3 Å³
Phase 1 — rank 27/31: spg=15 | Found 1 cell(s): vol=1080.5 Å³
Phase 1 — rank 28/31: spg=9 | Found 1 cell(s): vol=1080.5 Å³
Phase 1 — rank 29/31: spg=12 | Found 3 cell(s): vol=538.1–1080.5 Å³
Phase 1 — rank 30/31: spg=8 | Found 3 cell(s): vol=538.1–1080.5 Å³
Phase 1 — rank 31/31: spg=5 | Found 3 cell(s): vol=538.1–1080.5 Å³
Phase 2: ranked 1 (cell, SPG) pair(s) from 31 seed SPG candidates. Volume range: 538.1–538.1 Å³ | Total candidates: 3
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(Å³)  Chi2    EstTrials Missing  BalScore  Dims
--------------------------------------------------------------------------------------------------------
1     3     12    538.1       0.0150   308       4        0.186        7.756    19.295     3.596    89.810


[Pair 1/1] vol=538.1 Å³, spg=12, dims=   7.756    19.295     3.596    89.810: 3 WP choices.
WP #1: spg=12, count=1, dof=22, n_wps=11, wyckoff=[['4i', '4i', '4i', '4i', '4i'], ['8j', '8j', '4i', '4i', '4i', '2c']]
WP #2: spg=12, count=3, dof=20, n_wps=10, wyckoff=[['4i', '4i', '4i', '4i'], ['4i', '4i', '4i', '4i', '4i', '4i']]
WP #3: spg=12, count=16, dof=14, n_wps=8, wyckoff=[['4i', '4i', '4i'], ['4i', '4i', '4i', '4i', '2b']]
ID  1-211: * 30  18   12 C2/m           3.24 4i 4i 4i 4i 4i 4i 4i 2b ,  vol=538.1 Å³ nan, -1.418, 0.000, 0.000

[Pair 1/1] vol=538.1 Å³, spg=12, dims=   7.756    19.295     3.596    89.810: 3 WP choices.
WP #1: spg=12, count=1, dof=22, n_wps=11, wyckoff=[['4i', '4i', '4i', '4i', '4i'], ['8j', '8j', '4i', '4i', '4i', '2c']]
WP #2: spg=12, count=3, dof=20, n_wps=10, wyckoff=[['4i', '4i', '4i', '4i'], ['4i', '4i', '4i', '4i', '4i', '4i']]
WP #3: spg=12, count=16, dof=14, n_wps=8, wyckoff=[['4i', '4i', '4i'], ['4i', '4i', '4i', '4i', '2b']]
ID  2-211: * 30  18   12 C2/m           3.24 4i 4i 4i 4i 4i 4i 4i 2b ,  vol=538.1 Å³ nan, -1.418, 0.000, 0.000

[Pair 1/1] vol=538.1 Å³, spg=12, dims=   7.756    19.295     3.596    89.810: 3 WP choices.
WP #1: spg=12, count=1, dof=22, n_wps=11, wyckoff=[['4i', '4i', '4i', '4i', '4i'], ['8j', '8j', '4i', '4i', '4i', '2c']]
WP #2: spg=12, count=3, dof=20, n_wps=10, wyckoff=[['4i', '4i', '4i', '4i'], ['4i', '4i', '4i', '4i', '4i', '4i']]
WP #3: spg=12, count=16, dof=14, n_wps=8, wyckoff=[['4i', '4i', '4i'], ['4i', '4i', '4i', '4i', '2b']]
ID  3-211: * 30  18   12 C2/m           3.24 4i 4i 4i 4i 4i 4i 4i 2b ,  vol=538.1 Å³ nan, -1.418, 0.000, 0.000
Timing breakdown:
  1) SPG + cell inference: 12m 10.8s
  2) Structure inference: 1h 32m 16.6s
  Total: 1h 44m 27.4s