Back to search page
AlCu_12
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaAlCu
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9986
Chi20.0273
Rwp/Wr3.6006
Statusaccepted
Valid Structures47
Candidates21
Total Time46m 38.3s
Search Details
Phase 1 SGs44
Phase 2 Pairs9
Refined Structures36
Refine Failures11
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 36/44: spg=40 | Found 1 cell(s): vol=1123.2 ų Phase 1 — rank 37/44: spg=63 | Found 1 cell(s): vol=1123.2 ų Phase 1 — rank 38/44: spg=36 | Found 1 cell(s): vol=1123.2 ų Phase 1 — rank 39/44: spg=62 | Found 1 cell(s): vol=913.0 ų Phase 1 — rank 40/44: spg=33 | Found 1 cell(s): vol=913.0 ų Phase 1 — rank 41/44: spg=60 | Found 1 cell(s): vol=1123.2 ų Phase 1 — rank 42/44: spg=12 | Found 3 cell(s): vol=280.7–280.8 ų Phase 1 — rank 43/44: spg=8 | Found 3 cell(s): vol=280.7–280.8 ų Phase 1 — rank 44/44: spg=5 | Found 3 cell(s): vol=280.7–280.8 ų Phase 2: ranked 9 (cell, SPG) pair(s) from 44 seed SPG candidates. Volume range: 280.7–280.8 ų | Total candidates: 21 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 3 12 280.8 0.0003 188 2 0.028 12.081 4.097 6.923 55.050 2 3 12 280.7 0.0003 152 3 0.029 10.713 6.922 4.096 67.550 3 3 12 280.8 0.0003 138 4 0.032 8.042 9.904 4.097 59.390 4 2 59 280.8 0.0003 102 9 0.041 9.901 6.922 4.097 5 2 59 280.8 0.0003 114 9 0.043 9.901 4.097 6.922 6 2 59 280.8 0.0003 114 9 0.043 6.922 9.901 4.097 7 2 59 280.8 0.0003 134 9 0.047 4.097 9.901 6.922 8 2 59 280.8 0.0003 144 9 0.048 6.922 4.097 9.901 9 2 59 280.8 0.0003 152 9 0.050 4.097 6.922 9.901 [Pair 1/9] vol=280.8 ų, spg=12, dims= 12.081 4.097 6.923 55.050: 3 WP choices. WP #1: spg=12, count=1, dof=8, n_wps=6, wyckoff=[['4i', '4i', '2d'], ['4i', '4i', '2a']] ID 1-1: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.963, -3.881, 0.031, 0.093 20.065, 0.957, 0.848, -6.8, 22.5s [best-energy-ok] ID 2-2: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.965, -4.015, 0.018, 0.083 12.753, 0.983, 0.342, -3.7, 23.5s [best-energy-ok] ID 3-3: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.872, -3.945, 0.039, 0.075 65.010, 0.548, 8.898, -27.0, 20.3s ID 4-5: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.980, -4.138, 0.000, 0.098 3.601, 0.999, 0.027, 0.1, 5.8s [best-energy-ok] ID 5-7: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.766, -3.787, 0.068, 0.097 73.968, 0.415, 11.519, -31.3, 18.0s ID 6-8: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.817, -3.876, 0.074, 0.082 73.247, 0.426, 11.296, -30.9, 4.1s ID 7-9: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.980, -4.138, 0.000, 0.093 3.601, 0.999, 0.027, 0.1, 5.2s [best-energy-ok] ID 8-10: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.833, -3.878, 0.073, 0.085 71.660, 0.451, 10.812, -30.1, 3.0s Refinement failed; continuing search without refined metrics. ID 9-11: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.920, -4.058, 0.032, 0.061 [refine-failed] ID 10-15: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.931, -3.989, 0.027, 0.078 15.699, 0.974, 0.519, -4.9, 32.0s ID 11-19: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.980, -4.138, 0.000, 0.093 3.601, 0.999, 0.027, 0.1, 6.2s Refinement failed; continuing search without refined metrics. ID 12-20: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.901, -3.832, 0.059, 0.096 [refine-failed] ID 13-21: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.930, -3.956, 0.030, 0.039 13.303, 0.981, 0.373, -3.9, 38.8s ID 14-22: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.972, -4.011, 0.024, 0.075 3.601, 0.999, 0.027, 0.1, 7.6s ID 15-23: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.957, -4.058, 0.023, 0.073 10.969, 0.987, 0.253, -3.0, 33.9s ID 16-24: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.933, -3.982, 0.028, 0.099 14.229, 0.978, 0.426, -4.3, 49.1s ID 17-25: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.958, -4.059, 0.023, 0.076 22.318, 0.947, 1.049, -7.7, 45.4s ID 18-26: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.980, -4.138, 0.000, 0.081 3.601, 0.999, 0.027, 0.1, 5.2s ID 19-27: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.980, -4.138, 0.000, 0.082 3.601, 0.999, 0.027, 0.1, 5.6s ID 20-28: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.948, -3.817, 0.061, 0.078 22.296, 0.947, 1.047, -7.7, 28.9s Refinement failed; continuing search without refined metrics. ID 21-30: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.895, -3.897, 0.038, 0.087 [refine-failed] ID 22-31: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.981, -4.138, 0.000, 0.070 3.601, 0.999, 0.027, 0.1, 14.1s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 23-32: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.896, -3.897, 0.038, 0.083 [refine-failed] ID 24-33: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.902, -3.949, 0.032, 0.082 66.662, 0.525, 9.356, -27.7, 11.3s Refinement failed; continuing search without refined metrics. ID 25-34: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.910, -3.829, 0.044, 0.093 [refine-failed] Refinement failed; continuing search without refined metrics. ID 26-35: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.920, -4.058, 0.032, 0.092 [refine-failed] ID 27-38: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.942, -3.890, 0.040, 0.080 12.184, 0.984, 0.313, -3.5, 30.1s Refinement failed; continuing search without refined metrics. ID 28-39: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.919, -4.058, 0.032, 0.074 [refine-failed] ID 29-40: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.956, -4.001, 0.019, 0.095 13.946, 0.979, 0.409, -4.2, 29.7s ID 30-44: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.981, -4.138, 0.001, 0.085 3.601, 0.999, 0.027, 0.1, 5.4s ID 31-47: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.980, -4.138, 0.000, 0.096 3.601, 0.999, 0.027, 0.1, 6.0s ID 32-49: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.966, -4.015, 0.017, 0.158 12.772, 0.983, 0.343, -3.7, 22.3s ID 33-50: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.957, -4.058, 0.021, 0.087 16.130, 0.972, 0.548, -5.1, 30.6s ID 34-51: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.975, -4.010, 0.023, 0.072 3.599, 0.999, 0.027, 0.1, 6.3s ID 35-52: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.980, -4.138, 0.001, 0.082 3.601, 0.999, 0.027, 0.1, 5.7s ID 36-54: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.834, -3.878, 0.072, 0.091 71.600, 0.452, 10.794, -30.1, 2.8s ID 37-56: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.892, -3.974, 0.027, 0.074 50.848, 0.723, 5.444, -20.3, 39.4s Refinement failed; continuing search without refined metrics. ID 38-57: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.930, -3.956, 0.029, 0.088 [refine-failed] ID 39-59: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.952, -3.811, 0.048, 0.091 9.793, 0.990, 0.202, -2.5, 17.3s Refinement failed; continuing search without refined metrics. ID 40-62: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.895, -3.897, 0.038, 0.089 [refine-failed] ID 41-64: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.892, -3.974, 0.027, 0.090 50.798, 0.724, 5.433, -20.3, 52.4s ID 42-65: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.960, -4.001, 0.018, 0.088 14.143, 0.979, 0.421, -4.3, 18.6s Refinement failed; continuing search without refined metrics. ID 43-66: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.931, -3.956, 0.030, 0.077 [refine-failed] ID 44-67: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.928, -3.982, 0.031, 0.095 14.486, 0.978, 0.442, -4.4, 46.6s ID 45-69: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.957, -4.059, 0.021, 0.083 8.996, 0.991, 0.170, -2.1, 38.4s ID 46-70: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.836, -3.879, 0.071, 0.086 71.407, 0.455, 10.736, -30.0, 2.7s Refinement failed; continuing search without refined metrics. ID 47-72: * 20 12 12 C2/m 5.35 4i 4i 2d 4i 4i 2a , vol=280.8 ų 0.911, -3.948, 0.044, 0.089 [refine-failed] Metrics: Wr=3.6006, R2=0.9986, Chi2=0.0273, score=0.0522, accepted=True, E=-4.1382, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.6006, R2=0.9986, Chi2=0.0273 Best structure saved to 0518/cifs/Match_AlCu_12.cif Accepted solution: spg=12, Wr=3.6006, R2=0.9986, Chi2=0.0273, score=0.0522, E=-4.1382, dE=0.0000, Good fit found early: spg=12, R2=0.9986, Chi2=0.0273, dE_global=0.0000. Stopping search after pair 1/9 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 38.2s 2) Structure inference: 35m 00.1s Total: 46m 38.3s Best solution: spg=12, Wr=3.6006, R2=0.9986, Chi2=0.0273, score=0.0522, E=-4.1382, dE=0.0000, Return best result in spg=12. Best inferred-SG score observed: 0.0522