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C2La2N4O_15
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaC2La2N4O
Crystal Systemmonoclinic
Input SG15
Solved SG15
R20.9986
Chi20.0346
Rwp/Wr3.652
Statusaccepted
Valid Structures59
Candidates22
Total Time1h 9m 50.6s
Search Details
Phase 1 SGs5
Phase 2 Pairs6
Refined Structures29
Refine Failures12
Reached maximum structure limit and Stop further generation.
Log Preview
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 6 15 506.8 0.0007 552 1 0.043 15.832 6.281 6.142 56.080 2 2 5 506.8 0.0007 396 3 0.051 15.832 6.281 6.142 56.080 3 3 12 506.8 0.0007 411 3 0.052 15.832 6.281 6.142 56.080 4 6 15 506.8 0.0013 520 2 0.063 13.581 6.281 6.143 75.310 5 2 5 506.8 0.0013 372 4 0.069 13.581 6.281 6.143 75.310 6 3 12 506.8 0.0013 377 4 0.070 13.581 6.281 6.143 75.310 [Pair 1/6] vol=506.8 ų, spg=15, dims= 15.832 6.281 6.142 56.080: 6 WP choices. WP #1: spg=15, count=1, dof=13, n_wps=5, wyckoff=[['8f'], ['8f'], ['8f', '8f'], ['4e']] ID 1-1: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.594, -4.831, 0.077, 0.176 Refinement failed; continuing search without refined metrics. ID 2-3: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.781, -7.872, 0.017, 0.084 [refine-failed] ID 3-4: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.895, -8.029, 0.008, 0.074 53.939, 0.685, 7.545, -22.1, 12.6s [best-energy-ok] ID 4-5: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.894, -7.807, 0.049, 0.088 56.357, 0.656, 8.237, -23.2, 35.6s ID 5-7: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.826, -7.232, 0.049, 0.210 73.810, 0.410, 14.128, -31.7, 7.3s ID 6-9: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.955, -8.620, 0.030, 0.083 3.652, 0.999, 0.035, 0.0, 6.3s [best-energy-ok] ID 7-12: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.664, -7.969, 0.081, 0.086 Refinement failed; continuing search without refined metrics. ID 8-13: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.872, -7.413, 0.061, 0.097 [refine-failed] ID 9-14: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.916, -7.815, 0.006, 0.194 54.550, 0.678, 7.717, -22.3, 13.7s ID 10-16: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.855, -7.782, 0.038, 0.070 57.082, 0.647, 8.450, -23.6, 30.7s ID 11-17: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.691, -7.280, 0.098, 0.218 ID 12-18: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.612, -7.676, 0.044, 0.095 ID 13-21: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.833, -8.610, 0.022, 0.155 68.781, 0.487, 12.269, -29.2, 47.1s ID 14-25: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.921, -7.999, 0.012, 0.158 3.718, 0.999, 0.036, 0.0, 8.8s ID 15-26: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.664, -7.643, 0.025, 0.081 ID 16-27: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.815, -7.990, 0.018, 0.057 72.897, 0.424, 13.781, -31.3, 50.3s ID 17-28: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.964, -7.807, 0.046, 0.051 3.703, 0.999, 0.036, 0.0, 26.9s ID 18-30: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.832, -7.860, 0.047, 0.209 71.531, 0.446, 13.269, -30.6, 29.2s ID 19-34: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.875, -8.026, 0.042, 0.072 55.070, 0.671, 7.865, -22.6, 9.0s Refinement failed; continuing search without refined metrics. ID 20-36: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.904, -7.676, 0.026, 0.078 [refine-failed] ID 21-38: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.933, -7.963, 0.035, 0.064 12.886, 0.982, 0.431, -3.8, 17.2s Refinement failed; continuing search without refined metrics. ID 22-40: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.903, -7.187, 0.049, 0.067 [refine-failed] ID 23-42: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.865, -8.206, 0.030, 0.255 65.909, 0.529, 11.266, -27.8, 14.8s ID 24-43: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.686, -7.230, 0.002, 0.067 ID 25-46: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.640, -7.795, 0.029, 0.084 ID 26-51: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.929, -8.164, 0.075, 0.066 3.728, 0.998, 0.036, -0.0, 22.5s ID 27-53: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.624, -7.155, 0.015, 0.203 ID 28-55: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.623, -7.436, 0.064, 0.442 Refinement failed; continuing search without refined metrics. ID 29-57: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.941, -7.789, 0.045, 0.051 [refine-failed] ID 30-58: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.650, -7.381, 0.002, 0.069 ID 31-60: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.911, -7.985, 0.013, 0.080 53.635, 0.688, 7.460, -21.9, 14.9s ID 32-65: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.859, -8.611, 0.018, 0.089 66.305, 0.524, 11.401, -28.0, 54.5s Refinement failed; continuing search without refined metrics. ID 33-66: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.865, -7.658, 0.077, 0.099 [refine-failed] Refinement failed; continuing search without refined metrics. ID 34-67: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.966, -8.192, 0.069, 0.068 [refine-failed] ID 35-69: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.825, -8.172, 0.056, 0.132 68.157, 0.497, 12.047, -28.9, 40.5s ID 36-70: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.979, -8.587, 0.016, 0.403 3.652, 0.999, 0.035, 0.0, 7.3s ID 37-71: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.604, -7.276, 0.010, 0.077 ID 38-75: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.866, -7.972, 0.010, 0.085 58.207, 0.633, 8.786, -24.1, 5.8s Refinement failed; continuing search without refined metrics. ID 39-81: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.907, -8.033, 0.006, 0.093 [refine-failed] ID 40-83: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.767, -7.491, 0.017, 0.087 ID 41-85: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.693, -7.671, 0.051, 0.435 ID 42-88: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.909, -7.866, 0.001, 0.141 15.016, 0.976, 0.585, -4.7, 20.2s ID 43-90: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.943, -8.174, 0.065, 0.199 3.720, 0.999, 0.036, 0.0, 35.0s ID 44-91: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.948, -8.268, 0.040, 0.081 3.652, 0.999, 0.035, 0.0, 17.8s Refinement failed; continuing search without refined metrics. ID 45-94: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.844, -7.876, 0.010, 0.084 [refine-failed] ID 46-95: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.616, -7.426, 0.031, 0.068 ID 47-96: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.902, -8.219, 0.033, 0.448 58.721, 0.626, 8.942, -24.3, 12.6s ID 48-98: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.857, -7.408, 0.002, 0.119 60.296, 0.606, 9.429, -25.1, 43.1s Refinement failed; continuing search without refined metrics. ID 49-99: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.855, -8.613, 0.021, 0.070 [refine-failed] ID 50-101: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.719, -8.085, 0.063, 0.148 Refinement failed; continuing search without refined metrics. ID 51-102: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.934, -7.789, 0.048, 0.077 [refine-failed] Refinement failed; continuing search without refined metrics. ID 52-103: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.922, -7.837, 0.069, 0.079 [refine-failed] ID 53-105: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.863, -7.683, 0.036, 0.076 64.326, 0.552, 10.731, -27.0, 17.6s ID 54-107: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.605, -7.490, 0.060, 0.044 ID 55-108: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.825, -7.590, 0.045, 0.078 73.874, 0.409, 14.153, -31.8, 4.5s ID 56-109: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.981, -8.589, 0.037, 0.248 3.705, 0.999, 0.036, 0.0, 9.0s ID 57-110: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.740, -7.788, 0.042, 0.082 ID 58-111: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.632, -7.570, 0.053, 0.054 ID 59-114: * 36 17 15 C2/c 4.90 8f 8f 8f 8f 4e , vol=506.8 ų 0.894, -7.785, 0.040, 0.082 52.283, 0.704, 7.089, -21.3, 8.0s Metrics: Wr=3.6520, R2=0.9986, Chi2=0.0346, score=0.0301, accepted=True, E=-8.6202, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.6520, R2=0.9986, Chi2=0.0346 Best structure saved to 0518/cifs/Match_C2La2N4O_15.cif Accepted solution: spg=15, Wr=3.6520, R2=0.9986, Chi2=0.0346, score=0.0301, E=-8.6202, dE=0.0000, Good fit found early: spg=15, R2=0.9986, Chi2=0.0346, dE_global=0.0000. Stopping search after pair 1/6 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 08.7s 2) Structure inference: 58m 41.9s Total: 1h 9m 50.6s Best solution: spg=15, Wr=3.6520, R2=0.9986, Chi2=0.0346, score=0.0301, E=-8.6202, dE=0.0000, Return best result in spg=15. Best inferred-SG score observed: 0.0301