Back to search page
CoCuLi2O4_5

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

FormulaCoCuLi2O4
Crystal Systemmonoclinic
Input SG5
Solved SGn/a
R2n/a
Chi2n/a
Rwp/Wrn/a
Statusincomplete
Valid Structures0
Candidates6
Total Time27m 57.1s
Download PXRD CSV Download Log
Search Details

Phase 1 SGs49
Phase 2 Pairs1
Refined Structures0
Refine Failures0
Log Preview

================================================================================
Run started: 2026-05-19 08:55:35
Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/CoCuLi2O4_5.csv
================================================================================
Per-system run log: 0518/logs/RunLog_CoCuLi2O4_5.log

Using deterministic pipeline execution.
Phase 1 — rank  1/49: spg=49 | Found 4 cell(s): vol=939.3–1046.1 Å³
Phase 1 — rank  2/49: spg=27 | Found 2 cell(s): vol=939.3–1046.1 Å³
Phase 1 — rank  3/49: spg=51 | Found 20 cell(s): vol=533.3–1197.7 Å³
Phase 1 — rank  4/49: spg=28 | Found 20 cell(s): vol=533.3–1197.7 Å³
Phase 1 — rank  5/49: spg=26 | Found 18 cell(s): vol=533.3–1197.7 Å³
Phase 1 — rank  6/49: spg=57 | Found 3 cell(s): vol=888.3–1056.5 Å³
Phase 1 — rank  7/49: spg=29 | Found 3 cell(s): vol=888.3–1056.5 Å³
Phase 1 — rank  8/49: spg=55 | Found 8 cell(s): vol=944.9–1197.7 Å³
Phase 1 — rank  9/49: spg=32 | Found 8 cell(s): vol=944.9–1197.7 Å³
Phase 1 — rank 10/49: spg=18 | Found 21 cell(s): vol=533.3–1197.7 Å³
Phase 1 — rank 11/49: spg=19 | Found 5 cell(s): vol=861.8–1197.7 Å³
Phase 1 — rank 12/49: spg=62 | Found 2 cell(s): vol=861.8–1056.5 Å³
Phase 1 — rank 13/49: spg=33 | Found 2 cell(s): vol=861.8–1056.5 Å³
Phase 1 — rank 14/49: spg=47 | Found 84 cell(s): vol=533.3–1197.7 Å³
Phase 1 — rank 15/49: spg=25 | Found 43 cell(s): vol=533.3–1197.7 Å³
Phase 1 — rank 16/49: spg=16 | Found 15 cell(s): vol=533.3–1197.7 Å³
Phase 1 — rank 17/49: spg=17 | Found 31 cell(s): vol=533.3–1197.7 Å³
Phase 1 — rank 18/49: spg=59 | Found 22 cell(s): vol=643.6–1197.7 Å³
Phase 1 — rank 19/49: spg=31 | Found 22 cell(s): vol=643.6–1197.7 Å³
Phase 1 — rank 20/49: spg=53 | Found 5 cell(s): vol=944.9–1197.7 Å³
Phase 1 — rank 21/49: spg=30 | Found 5 cell(s): vol=944.9–1197.7 Å³
Phase 1 — rank 22/49: spg=58 | Found 8 cell(s): vol=970.7–1046.1 Å³
Phase 1 — rank 23/49: spg=34 | Found 8 cell(s): vol=970.7–1046.1 Å³
Phase 1 — rank 24/49: spg=50 | Found 4 cell(s): vol=944.9–1197.7 Å³
Phase 1 — rank 25/49: spg=38 | Found 4 cell(s): vol=944.9–1197.7 Å³
Phase 1 — rank 26/49: spg=40 | Found 1 cell(s): vol=1197.7 Å³
Phase 1 — rank 27/49: spg=65 | Found 2 cell(s): vol=944.9 Å³
Phase 1 — rank 28/49: spg=35 | Found 2 cell(s): vol=944.9 Å³
Phase 1 — rank 29/49: spg=21 | Found 1 cell(s): vol=944.9 Å³
Phase 1 — rank 30/49: spg=74 | Found 2 cell(s): vol=970.7 Å³
Phase 1 — rank 31/49: spg=46 | Found 2 cell(s): vol=970.7 Å³
Phase 1 — rank 32/49: spg=71 | Found 6 cell(s): vol=970.7 Å³
Phase 1 — rank 33/49: spg=48 | Found 6 cell(s): vol=970.7 Å³
Phase 1 — rank 34/49: spg=44 | Found 6 cell(s): vol=970.7 Å³
Phase 1 — rank 35/49: spg=24 | Found 1 cell(s): vol=970.7 Å³
Phase 1 — rank 36/49: spg=23 | Found 1 cell(s): vol=970.7 Å³
Phase 1 — rank 37/49: spg=12 | Found 5 cell(s): vol=615.6–1144.4 Å³
Phase 1 — rank 38/49: spg=8 | Found 5 cell(s): vol=615.6–1144.4 Å³
Phase 1 — rank 39/49: spg=5 | Found 5 cell(s): vol=615.6–1144.4 Å³
Phase 1 — rank 40/49: spg=13 | Found 15 cell(s): vol=461.7–916.3 Å³
Phase 1 — rank 41/49: spg=7 | Found 15 cell(s): vol=461.7–916.3 Å³
Phase 1 — rank 42/49: spg=14 | Found 10 cell(s): vol=461.7–814.1 Å³
Phase 1 — rank 43/49: spg=10 | Found 11 cell(s): vol=461.7–916.3 Å³
Phase 1 — rank 44/49: spg=6 | Found 11 cell(s): vol=461.7–916.3 Å³
Phase 1 — rank 45/49: spg=3 | Found 11 cell(s): vol=461.7–916.3 Å³
Phase 1 — rank 46/49: spg=15 | Found 1 cell(s): vol=1144.4 Å³
Phase 1 — rank 47/49: spg=9 | Found 1 cell(s): vol=1144.4 Å³
Phase 1 — rank 48/49: spg=11 | Found 9 cell(s): vol=461.7–916.3 Å³
Phase 1 — rank 49/49: spg=4 | Found 9 cell(s): vol=461.7–916.3 Å³
Phase 2: ranked 1 (cell, SPG) pair(s) from 49 seed SPG candidates. Volume range: 615.6–615.6 Å³ | Total candidates: 6
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     6     12    615.6       0.0184   1862      5        0.202        7.478     2.542    32.545    84.240


[Pair 1/1] vol=615.6 Å³, spg=12, dims=   7.478     2.542    32.545    84.240: 6 WP choices.
WP #1: spg=12, count=1, dof=21, n_wps=15, wyckoff=[['4i', '2d', '2a'], ['4f', '4e'], ['8j', '4i', '2c', '2b'], ['8j', '8j', '4i', '4i', '4i', '4i']]
WP #2: spg=12, count=1, dof=21, n_wps=15, wyckoff=[['4f', '4e'], ['4i', '2d', '2a'], ['8j', '4i', '2c', '2b'], ['8j', '8j', '4i', '4i', '4i', '4i']]
WP #3: spg=12, count=1, dof=21, n_wps=13, wyckoff=[['4i', '4e'], ['4g', '4g'], ['8j', '4h', '2d', '2c'], ['8j', '8j', '8j', '4i', '4i']]
WP #4: spg=12, count=1, dof=21, n_wps=13, wyckoff=[['4g', '4g'], ['4i', '4e'], ['8j', '4h', '2d', '2c'], ['8j', '8j', '8j', '4i', '4i']]
WP #5: spg=12, count=1, dof=21, n_wps=13, wyckoff=[['4i', '4f'], ['4h', '4h'], ['4i', '4g', '4g', '4e'], ['8j', '8j', '8j', '4i', '4i']]
WP #6: spg=12, count=1, dof=21, n_wps=13, wyckoff=[['4h', '4h'], ['4i', '4f'], ['4i', '4g', '4g', '4e'], ['8j', '8j', '8j', '4i', '4i']]

[Pair 1/1] vol=615.6 Å³, spg=12, dims=   7.478     2.542    32.545    84.240: 6 WP choices.
WP #1: spg=12, count=1, dof=21, n_wps=15, wyckoff=[['4i', '2d', '2a'], ['4f', '4e'], ['8j', '4i', '2c', '2b'], ['8j', '8j', '4i', '4i', '4i', '4i']]
WP #2: spg=12, count=1, dof=21, n_wps=15, wyckoff=[['4f', '4e'], ['4i', '2d', '2a'], ['8j', '4i', '2c', '2b'], ['8j', '8j', '4i', '4i', '4i', '4i']]
WP #3: spg=12, count=1, dof=21, n_wps=13, wyckoff=[['4i', '4e'], ['4g', '4g'], ['8j', '4h', '2d', '2c'], ['8j', '8j', '8j', '4i', '4i']]
WP #4: spg=12, count=1, dof=21, n_wps=13, wyckoff=[['4g', '4g'], ['4i', '4e'], ['8j', '4h', '2d', '2c'], ['8j', '8j', '8j', '4i', '4i']]
WP #5: spg=12, count=1, dof=21, n_wps=13, wyckoff=[['4i', '4f'], ['4h', '4h'], ['4i', '4g', '4g', '4e'], ['8j', '8j', '8j', '4i', '4i']]
WP #6: spg=12, count=1, dof=21, n_wps=13, wyckoff=[['4h', '4h'], ['4i', '4f'], ['4i', '4g', '4g', '4e'], ['8j', '8j', '8j', '4i', '4i']]

[Pair 1/1] vol=615.6 Å³, spg=12, dims=   7.478     2.542    32.545    84.240: 6 WP choices.
WP #1: spg=12, count=1, dof=21, n_wps=15, wyckoff=[['4i', '2d', '2a'], ['4f', '4e'], ['8j', '4i', '2c', '2b'], ['8j', '8j', '4i', '4i', '4i', '4i']]
WP #2: spg=12, count=1, dof=21, n_wps=15, wyckoff=[['4f', '4e'], ['4i', '2d', '2a'], ['8j', '4i', '2c', '2b'], ['8j', '8j', '4i', '4i', '4i', '4i']]
WP #3: spg=12, count=1, dof=21, n_wps=13, wyckoff=[['4i', '4e'], ['4g', '4g'], ['8j', '4h', '2d', '2c'], ['8j', '8j', '8j', '4i', '4i']]
WP #4: spg=12, count=1, dof=21, n_wps=13, wyckoff=[['4g', '4g'], ['4i', '4e'], ['8j', '4h', '2d', '2c'], ['8j', '8j', '8j', '4i', '4i']]
WP #5: spg=12, count=1, dof=21, n_wps=13, wyckoff=[['4i', '4f'], ['4h', '4h'], ['4i', '4g', '4g', '4e'], ['8j', '8j', '8j', '4i', '4i']]
WP #6: spg=12, count=1, dof=21, n_wps=13, wyckoff=[['4h', '4h'], ['4i', '4f'], ['4i', '4g', '4g', '4e'], ['8j', '8j', '8j', '4i', '4i']]
Reached max attempt (10000); stopping further generation.
Timing breakdown:
  1) SPG + cell inference: 21m 51.6s
  2) Structure inference: 6m 05.5s
  Total: 27m 57.1s