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BaP3_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaP3
Crystal Systemmonoclinic
Input SG12
Solved SG5
R20.9985
Chi20.0335
Rwp/Wr3.6712
Statusaccepted
Valid Structures184
Candidates9
Total Time2h 9m 09.0s
Search Details
Phase 1 SGs14
Phase 2 Pairs2
Refined Structures133
Refine Failures51
Reached maximum structure limit and Stop further generation.
Log Preview
ID 118-170: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.939, -4.974, 0.029, 0.069 [refine-failed] ID 119-171: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.950, -4.917, 0.012, 0.071 75.091, 0.389, 14.012, -32.3, 15.5s ID 120-173: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.937, -5.130, 0.007, 0.077 83.607, 0.242, 17.370, -36.6, 4.6s ID 121-177: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.930, -4.897, 0.022, 0.056 68.994, 0.484, 11.829, -29.2, 36.7s Refinement failed; continuing search without refined metrics. ID 122-178: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.925, -4.992, 0.020, 0.060 [refine-failed] Refinement failed; continuing search without refined metrics. ID 123-179: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.946, -5.143, 0.007, 0.071 [refine-failed] ID 124-181: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.944, -4.893, 0.009, 0.062 72.502, 0.430, 13.062, -31.0, 11.5s Refinement failed; continuing search without refined metrics. ID 125-182: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.951, -4.954, 0.024, 0.099 [refine-failed] ID 126-183: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.922, -5.041, 0.021, 0.080 81.154, 0.286, 16.366, -35.3, 12.3s ID 127-186: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.985, -5.197, 0.001, 0.085 3.691, 0.999, 0.034, 0.0, 6.7s ID 128-187: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.913, -5.048, 0.021, 0.065 81.868, 0.273, 16.655, -35.7, 3.0s ID 129-188: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.916, -5.084, 0.013, 0.094 86.647, 0.186, 18.656, -38.1, 7.1s Refinement failed; continuing search without refined metrics. ID 130-191: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.946, -5.143, 0.008, 0.076 [refine-failed] Refinement failed; continuing search without refined metrics. ID 131-192: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.943, -4.902, 0.022, 0.082 [refine-failed] ID 132-193: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.930, -4.920, 0.033, 0.092 65.816, 0.530, 10.764, -27.7, 29.5s ID 133-194: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.936, -5.198, 0.000, 0.080 87.472, 0.171, 19.013, -38.5, 5.6s Refinement failed; continuing search without refined metrics. ID 134-195: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.962, -5.065, 0.021, 0.061 [refine-failed] ID 135-196: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.904, -5.090, 0.013, 0.077 68.094, 0.497, 11.522, -28.8, 45.7s ID 136-197: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.941, -5.198, 0.000, 0.083 86.881, 0.182, 18.757, -38.2, 3.4s ID 137-198: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.935, -5.034, 0.020, 0.080 62.149, 0.581, 9.598, -25.9, 6.9s Refinement failed; continuing search without refined metrics. ID 138-200: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.923, -4.943, 0.036, 0.071 [refine-failed] ID 139-201: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.937, -5.130, 0.007, 0.068 83.473, 0.245, 17.314, -36.5, 13.1s Refinement failed; continuing search without refined metrics. ID 140-203: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.950, -4.932, 0.032, 0.060 [refine-failed] ID 141-204: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.946, -5.025, 0.016, 0.097 53.528, 0.689, 7.120, -21.8, 15.7s ID 142-206: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.938, -5.044, 0.021, 0.070 3.677, 0.999, 0.034, 0.0, 21.5s ID 143-207: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.938, -5.130, 0.007, 0.060 84.145, 0.233, 17.594, -36.8, 4.0s ID 144-208: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.933, -5.048, 0.021, 0.082 65.705, 0.532, 10.728, -27.6, 4.4s ID 145-211: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.971, -4.877, 0.033, 0.065 3.680, 0.999, 0.034, 0.0, 14.7s ID 146-212: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.943, -5.088, 0.015, 0.056 54.006, 0.684, 7.248, -22.0, 35.1s ID 147-213: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.938, -5.130, 0.007, 0.090 84.320, 0.229, 17.667, -36.9, 3.4s ID 148-214: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.937, -5.130, 0.006, 0.052 83.778, 0.239, 17.441, -36.6, 4.6s Refinement failed; continuing search without refined metrics. ID 149-216: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.945, -4.881, 0.018, 0.089 [refine-failed] ID 150-217: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.940, -5.012, 0.019, 0.066 56.416, 0.655, 7.909, -23.2, 20.4s Refinement failed; continuing search without refined metrics. ID 151-218: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.953, -4.991, 0.032, 0.088 [refine-failed] ID 152-219: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.986, -5.197, 0.001, 0.073 3.671, 0.999, 0.033, 0.0, 13.8s [best-energy-ok] ID 153-220: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.958, -4.872, 0.013, 0.069 64.103, 0.555, 10.211, -26.9, 2.9s Refinement failed; continuing search without refined metrics. ID 154-222: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.946, -5.144, 0.009, 0.061 [refine-failed] ID 155-224: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.938, -5.023, 0.013, 0.076 73.414, 0.416, 13.393, -31.4, 20.0s Refinement failed; continuing search without refined metrics. ID 156-225: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.929, -5.087, 0.011, 0.085 [refine-failed] ID 157-226: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.937, -5.198, 0.001, 0.061 87.317, 0.174, 18.945, -38.5, 13.9s ID 158-227: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.936, -5.199, 0.001, 0.045 87.067, 0.178, 18.837, -38.3, 5.9s ID 159-228: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.939, -5.010, 0.018, 0.095 69.484, 0.477, 11.997, -29.5, 5.4s ID 160-231: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.934, -5.198, 0.001, 0.071 88.040, 0.160, 19.261, -38.8, 5.0s Refinement failed; continuing search without refined metrics. ID 161-232: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.958, -4.951, 0.036, 0.083 [refine-failed] Refinement failed; continuing search without refined metrics. ID 162-234: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.947, -5.142, 0.009, 0.074 [refine-failed] ID 163-235: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.965, -5.089, 0.014, 0.131 3.678, 0.999, 0.034, 0.0, 13.9s ID 164-236: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.937, -5.130, 0.006, 0.059 84.124, 0.233, 17.585, -36.8, 3.1s ID 165-239: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.942, -5.086, 0.013, 0.083 55.245, 0.669, 7.584, -22.6, 44.7s ID 166-240: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.943, -5.086, 0.016, 0.069 3.678, 0.999, 0.034, 0.0, 53.4s ID 167-241: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.856, -4.858, 0.037, 0.076 67.392, 0.508, 11.286, -28.5, 32.3s Refinement failed; continuing search without refined metrics. ID 168-243: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.937, -4.975, 0.032, 0.072 [refine-failed] ID 169-245: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.937, -5.129, 0.006, 0.064 84.395, 0.228, 17.699, -37.0, 12.0s ID 170-246: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.927, -5.090, 0.013, 0.091 63.717, 0.560, 10.088, -26.7, 54.2s ID 171-247: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.946, -4.893, 0.008, 0.086 72.666, 0.428, 13.121, -31.0, 2.8s ID 172-249: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.938, -5.129, 0.007, 0.078 84.345, 0.229, 17.678, -36.9, 4.1s ID 173-250: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.925, -4.982, 0.040, 0.070 83.904, 0.237, 17.493, -36.7, 3.2s ID 174-251: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.899, -4.911, 0.020, 0.084 71.267, 0.449, 12.621, -30.4, 20.0s Refinement failed; continuing search without refined metrics. ID 175-252: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.947, -5.144, 0.009, 0.053 [refine-failed] Refinement failed; continuing search without refined metrics. ID 176-253: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.919, -4.840, 0.031, 0.085 [refine-failed] ID 177-254: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.916, -4.913, 0.025, 0.087 68.140, 0.497, 11.538, -28.8, 12.0s Refinement failed; continuing search without refined metrics. ID 178-257: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.946, -5.144, 0.009, 0.062 [refine-failed] ID 179-258: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.937, -5.130, 0.007, 0.073 83.677, 0.241, 17.399, -36.6, 12.4s ID 180-259: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.930, -4.981, 0.030, 0.079 72.785, 0.426, 13.164, -31.1, 10.0s ID 181-261: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.935, -5.034, 0.019, 0.094 62.289, 0.579, 9.641, -26.0, 6.1s ID 182-262: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.923, -5.040, 0.020, 0.095 81.673, 0.277, 16.576, -35.6, 3.4s ID 183-263: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.938, -5.198, 0.000, 0.080 88.251, 0.156, 19.353, -38.9, 3.9s ID 184-264: * 16 16 5 C2 3.77 4c 4c 4c 4c , vol=406.2 ų 0.951, -4.978, 0.008, 0.081 59.454, 0.617, 8.784, -24.6, 12.5s Metrics: Wr=3.6712, R2=0.9985, Chi2=0.0335, score=0.0226, accepted=True, E=-5.1967, dE=0.0018 Early stop: excellent solution found. Final refinement results: Wr=3.6712, R2=0.9985, Chi2=0.0335 Best structure saved to 0518/cifs/Match_BaP3_5.cif Accepted solution: spg=5, Wr=3.6712, R2=0.9985, Chi2=0.0335, score=0.0226, E=-5.1967, dE=0.0018, Good fit found early: spg=5, R2=0.9985, Chi2=0.0335, dE_global=0.0018. Stopping search after pair 1/2 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 26.2s 2) Structure inference: 2h 3m 42.8s Total: 2h 9m 09.0s Best solution: spg=5, Wr=3.6712, R2=0.9985, Chi2=0.0335, score=0.0226, E=-5.1967, dE=0.0018, Return best result in spg=5. Best inferred-SG score observed: 0.0226