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CdP4_14
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCdP4
Crystal Systemmonoclinic
Input SG14
Solved SG14
R20.9976
Chi20.0312
Rwp/Wr4.6689
Statusaccepted
Valid Structures30
Candidates16
Total Time35m 47.9s
Search Details
Phase 1 SGs17
Phase 2 Pairs12
Refined Structures21
Refine Failures6
Reached maximum structure limit and Stop further generation.
Log Preview
================================================================================ Run started: 2026-05-19 06:23:41 Input: /users/qzhu8/GitHub/TEST1/PXRD-agent/GSAS_PXRD/CdP4_14.csv ================================================================================ Per-system run log: 0518/logs/RunLog_CdP4_14.log Using deterministic pipeline execution. Phase 1 — rank 1/17: spg=19 | Found 1 cell(s): vol=1182.6 ų Phase 1 — rank 2/17: spg=18 | Found 3 cell(s): vol=1182.6 ų Phase 1 — rank 3/17: spg=17 | Found 3 cell(s): vol=1182.6 ų Phase 1 — rank 4/17: spg=47 | Found 6 cell(s): vol=1182.6 ų Phase 1 — rank 5/17: spg=25 | Found 3 cell(s): vol=1182.6 ų Phase 1 — rank 6/17: spg=16 | Found 1 cell(s): vol=1182.6 ų Phase 1 — rank 7/17: spg=14 | Found 3 cell(s): vol=211.3–211.4 ų Phase 1 — rank 8/17: spg=13 | Found 3 cell(s): vol=211.3–211.4 ų Phase 1 — rank 9/17: spg=7 | Found 3 cell(s): vol=211.3–211.4 ų Phase 1 — rank 10/17: spg=11 | Found 2 cell(s): vol=211.3–211.4 ų Phase 1 — rank 11/17: spg=10 | Found 2 cell(s): vol=211.3–211.4 ų Phase 1 — rank 12/17: spg=6 | Found 2 cell(s): vol=211.3–211.4 ų Phase 1 — rank 13/17: spg=4 | Found 2 cell(s): vol=211.3–211.4 ų Phase 1 — rank 14/17: spg=3 | Found 2 cell(s): vol=211.3–211.4 ų Phase 1 — rank 15/17: spg=12 | Found 1 cell(s): vol=846.1 ų Phase 1 — rank 16/17: spg=8 | Found 1 cell(s): vol=846.1 ų Phase 1 — rank 17/17: spg=5 | Found 1 cell(s): vol=846.1 ų Phase 2: ranked 12 (cell, SPG) pair(s) from 17 seed SPG candidates. Volume range: 211.3–846.1 ų | Total candidates: 16 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 14 211.4 0.0013 34 4 0.049 5.332 5.206 7.713 80.910 2 1 14 211.3 0.0010 36 5 0.051 8.653 5.202 5.333 61.670 3 1 14 211.3 0.0010 36 5 0.051 5.333 5.202 8.653 61.670 4 1 13 211.4 0.0013 39 4 0.053 5.332 5.206 7.713 80.910 5 1 13 211.3 0.0010 41 5 0.054 8.653 5.202 5.333 61.670 6 1 13 211.3 0.0010 41 5 0.054 5.333 5.202 8.653 61.670 7 1 7 211.4 0.0013 85 4 0.078 5.332 5.206 7.713 80.910 8 1 7 211.3 0.0010 90 5 0.081 8.653 5.202 5.333 61.670 9 1 7 211.3 0.0010 90 5 0.081 5.333 5.202 8.653 61.670 10 3 11 211.3 0.0010 166 5 0.109 8.653 5.202 5.333 61.670 11 3 11 211.4 0.0012 154 5 0.114 5.332 5.206 7.713 80.910 12 1 12 846.1 0.0024 180 9 0.411 10.665 10.417 8.653 61.670 [Pair 1/12] vol=211.4 ų, spg=14, dims= 5.332 5.206 7.713 80.910: 1 WP choices. WP #1: spg=14, count=1, dof=6, n_wps=3, wyckoff=[['2c'], ['4e', '4e']] Refinement failed; continuing search without refined metrics. ID 1-1: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.810, -3.935, 0.047, 0.066 [refine-failed] ID 2-2: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.878, -4.361, 0.006, 0.137 56.778, 0.648, 4.609, -22.7, 40.5s [best-energy-ok] ID 3-3: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.825, -4.405, 0.004, 0.066 71.349, 0.444, 7.278, -29.3, 3.3s ID 4-4: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.704, -4.400, 0.021, 0.080 82.233, 0.261, 9.668, -34.4, 6.3s ID 5-5: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.685, -4.344, 0.039, 0.100 ID 6-6: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.921, -4.364, 0.010, 0.083 54.823, 0.672, 4.297, -21.8, 33.9s [best-energy-ok] ID 7-7: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.830, -4.410, 0.002, 0.061 70.569, 0.456, 7.120, -29.0, 3.6s ID 8-8: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.778, -4.162, 0.003, 0.129 76.862, 0.354, 8.446, -31.9, 51.1s ID 9-9: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.829, -4.408, 0.001, 0.088 70.860, 0.451, 7.178, -29.1, 4.4s Refinement failed; continuing search without refined metrics. ID 10-10: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.855, -4.247, 0.001, 0.085 [refine-failed] ID 11-11: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.682, -4.342, 0.041, 0.196 ID 12-12: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.895, -4.338, 0.004, 0.076 51.775, 0.707, 3.832, -20.4, 13.2s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 13-13: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.782, -4.282, 0.024, 0.080 [refine-failed] ID 14-14: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.828, -4.346, 0.004, 0.057 63.529, 0.559, 5.770, -25.7, 33.1s ID 15-15: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.899, -4.536, 0.010, 0.183 56.550, 0.651, 4.572, -22.6, 4.7s ID 16-16: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.918, -4.426, 0.008, 0.089 14.368, 0.977, 0.295, -4.3, 53.6s ID 17-17: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.916, -4.362, 0.009, 0.114 57.044, 0.644, 4.652, -22.8, 13.2s ID 18-19: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.910, -4.355, 0.016, 0.094 56.488, 0.651, 4.562, -22.5, 8.1s Refinement failed; continuing search without refined metrics. ID 19-21: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.759, -4.236, 0.001, 0.095 [refine-failed] Refinement failed; continuing search without refined metrics. ID 20-22: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.915, -4.431, 0.012, 0.069 [refine-failed] Refinement failed; continuing search without refined metrics. ID 21-23: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.712, -4.357, 0.033, 0.057 [refine-failed] ID 22-24: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.704, -4.399, 0.022, 0.081 82.241, 0.261, 9.669, -34.4, 15.0s ID 23-25: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.882, -4.538, 0.010, 0.091 60.736, 0.597, 5.274, -24.5, 5.3s ID 24-26: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.845, -4.287, 0.014, 0.061 66.719, 0.514, 6.364, -27.2, 38.2s ID 25-27: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.898, -4.439, 0.019, 0.076 53.026, 0.693, 4.020, -21.0, 13.9s ID 26-30: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.981, -4.591, 0.005, 0.062 4.669, 0.998, 0.031, -0.4, 7.4s [best-energy-ok] ID 27-31: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.907, -4.436, 0.017, 0.066 50.425, 0.722, 3.635, -19.8, 9.9s ID 28-32: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.913, -4.357, 0.005, 0.481 12.356, 0.983, 0.218, -3.5, 54.8s ID 29-33: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.894, -4.359, 0.012, 0.092 55.936, 0.658, 4.473, -22.3, 31.1s ID 30-34: * 10 10 14 P21/c 3.71 2c 4e 4e , vol=211.4 ų 0.687, -4.343, 0.042, 0.144 Metrics: Wr=4.6689, R2=0.9976, Chi2=0.0312, score=-0.3774, accepted=True, E=-4.5905, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.6689, R2=0.9976, Chi2=0.0312 Best structure saved to 0518/cifs/Match_CdP4_14.cif Accepted solution: spg=14, Wr=4.6689, R2=0.9976, Chi2=0.0312, score=-0.3774, E=-4.5905, dE=0.0000, Good fit found early: spg=14, R2=0.9976, Chi2=0.0312, dE_global=0.0000. Stopping search after pair 1/12 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 17m 34.9s 2) Structure inference: 18m 12.9s Total: 35m 47.9s Best solution: spg=14, Wr=4.6689, R2=0.9976, Chi2=0.0312, score=-0.3774, E=-4.5905, dE=0.0000, Return best result in spg=14. Best inferred-SG score observed: -0.3774