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B6Mn2Nd5_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB6Mn2Nd5
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9985
Chi20.0178
Rwp/Wr3.8617
Statusaccepted
Valid Structures69
Candidates28
Total Time1h 3m 48.0s
Search Details
Phase 1 SGs142
Phase 2 Pairs25
Refined Structures38
Refine Failures10
Reached maximum structure limit and Stop further generation.
Log Preview
ID 3-5: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.753, -5.985, 0.078, 0.093 77.807, 0.374, 7.235, -32.0, 18.4s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 4-7: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.916, -6.194, 0.045, 0.067 [refine-failed] Refinement failed; continuing search without refined metrics. ID 5-8: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.710, -5.881, 0.067, 0.084 [refine-failed] ID 6-9: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.922, -6.258, 0.051, 0.079 52.470, 0.715, 3.290, -20.6, 35.2s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 7-14: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.894, -6.261, 0.023, 0.086 [refine-failed] ID 8-17: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.873, -6.078, 0.059, 0.061 53.610, 0.703, 3.435, -21.1, 41.3s ID 9-19: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.735, -5.944, 0.069, 0.074 70.297, 0.489, 5.906, -28.6, 41.8s Refinement failed; continuing search without refined metrics. ID 10-30: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.709, -5.881, 0.066, 0.061 [refine-failed] Refinement failed; continuing search without refined metrics. ID 11-31: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.822, -6.097, 0.060, 0.094 [refine-failed] ID 12-32: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.785, -6.139, 0.063, 0.072 73.499, 0.441, 6.456, -30.0, 14.9s Refinement failed; continuing search without refined metrics. ID 13-33: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.813, -6.063, 0.053, 0.074 [refine-failed] ID 14-35: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.922, -5.949, 0.083, 0.087 54.710, 0.691, 3.577, -21.6, 45.2s ID 15-39: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.922, -6.046, 0.033, 0.073 56.497, 0.670, 3.815, -22.4, 57.4s Refinement failed; continuing search without refined metrics. ID 16-42: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.939, -6.172, 0.062, 0.055 [refine-failed] ID 17-43: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.897, -5.998, 0.080, 0.081 59.866, 0.629, 4.283, -23.9, 31.7s ID 18-45: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.875, -6.029, 0.037, 0.089 62.433, 0.597, 4.659, -25.0, 32.6s ID 19-47: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.896, -6.165, 0.047, 0.069 59.976, 0.628, 4.299, -23.9, 40.1s ID 20-48: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.908, -6.186, 0.047, 0.065 52.249, 0.718, 3.263, -20.5, 28.6s [best-energy-ok] ID 21-49: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.867, -6.135, 0.059, 0.063 68.639, 0.513, 5.631, -27.8, 50.1s ID 22-50: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.914, -5.835, 0.073, 0.052 15.810, 0.974, 0.299, -4.9, 8.0s ID 23-52: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.806, -5.920, 0.048, 0.076 80.616, 0.328, 7.767, -33.3, 27.6s ID 24-54: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.687, -5.913, 0.076, 0.089 Refinement failed; continuing search without refined metrics. ID 25-55: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.830, -6.058, 0.070, 0.076 [refine-failed] ID 26-59: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.749, -5.985, 0.080, 0.073 77.770, 0.375, 7.229, -32.0, 19.5s ID 27-65: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.681, -6.202, 0.023, 0.064 ID 28-69: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.860, -5.661, 0.096, 0.081 64.172, 0.574, 4.922, -25.8, 13.9s ID 29-72: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.745, -6.100, 0.014, 0.065 77.547, 0.378, 7.187, -31.9, 6.4s ID 30-82: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.875, -6.029, 0.038, 0.095 62.437, 0.597, 4.659, -25.0, 55.7s ID 31-87: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.826, -5.805, 0.062, 0.086 71.487, 0.472, 6.108, -29.1, 6.2s Refinement failed; continuing search without refined metrics. ID 32-90: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.819, -6.130, 0.055, 0.075 [refine-failed] ID 33-94: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.875, -5.787, 0.095, 0.094 56.373, 0.671, 3.798, -22.3, 45.6s ID 34-100: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.681, -6.201, 0.023, 0.075 ID 35-102: * 26 16 12 C2/m 7.01 4i 4i 4i 4i 4i 4i 2a , vol=424.6 ų 0.879, -5.747, 0.104, 0.076 51.834, 0.722, 3.211, -20.3, 48.6s Metrics: Wr=52.2488, R2=0.7178, Chi2=3.2627, score=-20.4754, accepted=False, E=-6.1863, dE=0.0744 Final refinement results: Wr=52.2488, R2=0.7178, Chi2=3.2627 Best structure saved to 0510/cifs/Match_B6Mn2Nd5_12.cif WP #2: spg=12, count=1, dof=9, n_wps=6, wyckoff=[['4i', '4h', '4g'], ['4i'], ['8j', '2c']] ID 36-5: * 26 13 12 C2/m 7.01 4i 4h 4g 4i 8j 2c , vol=424.6 ų 0.477, -0.470, 0.110, 0.123 ID 37-9: * 26 13 12 C2/m 7.01 4i 4h 4g 4i 8j 2c , vol=424.6 ų 0.630, -5.087, 0.130, 0.094 ID 38-17: * 26 13 12 C2/m 7.01 4i 4h 4g 4i 8j 2c , vol=424.6 ų 0.627, -5.160, 0.128, 0.068 ID 39-18: * 26 13 12 C2/m 7.01 4i 4h 4g 4i 8j 2c , vol=424.6 ų 0.625, -5.447, 0.090, 0.086 ID 40-19: * 26 13 12 C2/m 7.01 4i 4h 4g 4i 8j 2c , vol=424.6 ų 0.616, -5.585, 0.080, 0.085 ID 41-23: * 26 13 12 C2/m 7.01 4i 4h 4g 4i 8j 2c , vol=424.6 ų 0.443, -5.012, 0.176, 0.083 ID 42-29: * 26 13 12 C2/m 7.01 4i 4h 4g 4i 8j 2c , vol=424.6 ų 0.481, -5.235, 0.179, 0.094 ID 43-32: * 26 13 12 C2/m 7.01 4i 4h 4g 4i 8j 2c , vol=424.6 ų 0.541, -5.451, 0.106, 0.061 ID 44-37: * 26 13 12 C2/m 7.01 4i 4h 4g 4i 8j 2c , vol=424.6 ų 0.481, -5.236, 0.178, 0.073 ID 45-40: * 26 13 12 C2/m 7.01 4i 4h 4g 4i 8j 2c , vol=424.6 ų 0.588, -5.330, 0.154, 0.065 ID 46-43: * 26 13 12 C2/m 7.01 4i 4h 4g 4i 8j 2c , vol=424.6 ų 0.548, -5.062, 0.144, 0.079 ID 47-48: * 26 13 12 C2/m 7.01 4i 4h 4g 4i 8j 2c , vol=424.6 ų 0.485, -5.542, 0.102, 0.060 ID 48-50: * 26 13 12 C2/m 7.01 4i 4h 4g 4i 8j 2c , vol=424.6 ų 0.488, -5.556, 0.074, 0.187 ID 49-54: * 26 13 12 C2/m 7.01 4i 4h 4g 4i 8j 2c , vol=424.6 ų 0.604, -5.585, 0.080, 0.068 ID 50-55: * 26 13 12 C2/m 7.01 4i 4h 4g 4i 8j 2c , vol=424.6 ų 0.588, -5.274, 0.157, 0.056 ID 51-65: * 26 13 12 C2/m 7.01 4i 4h 4g 4i 8j 2c , vol=424.6 ų 0.561, -5.480, 0.098, 0.404 [Pair 2/25] vol=636.3 ų, spg=166, dims= 5.497 24.316: 1 WP choices. WP #1: spg=166, count=20, dof=4, n_wps=5, wyckoff=[['18g'], ['6c'], ['6c', '6c', '3a']] ID 52-3: * 39 6 166 R-3m 7.01 18g 6c 6c 6c 3a , vol=636.3 ų 0.916, -5.942, 0.045, 0.097 27.364, 0.923, 0.895, -9.7, 27.1s ID 53-8: * 39 6 166 R-3m 7.01 18g 6c 6c 6c 3a , vol=636.3 ų 0.916, -6.030, 0.062, 0.095 22.377, 0.948, 0.598, -7.6, 40.8s ID 54-24: * 39 6 166 R-3m 7.01 18g 6c 6c 6c 3a , vol=636.3 ų 0.927, -5.940, 0.048, 0.261 30.801, 0.902, 1.134, -11.2, 18.6s ID 55-32: * 39 6 166 R-3m 7.01 18g 6c 6c 6c 3a , vol=636.3 ų 0.986, -6.599, 0.003, 0.017 3.862, 0.998, 0.018, -0.1, 2.2s [best-energy-ok] ID 56-33: * 39 6 166 R-3m 7.01 18g 6c 6c 6c 3a , vol=636.3 ų 0.910, -5.943, 0.043, 0.076 28.648, 0.915, 0.981, -10.3, 44.7s ID 57-40: * 39 6 166 R-3m 7.01 18g 6c 6c 6c 3a , vol=636.3 ų 0.833, -5.809, 0.082, 0.060 57.955, 0.653, 4.014, -23.0, 8.5s ID 58-45: * 39 6 166 R-3m 7.01 18g 6c 6c 6c 3a , vol=636.3 ų 0.899, -5.943, 0.040, 0.057 28.095, 0.918, 0.943, -10.0, 55.9s ID 59-46: * 39 6 166 R-3m 7.01 18g 6c 6c 6c 3a , vol=636.3 ų 0.879, -5.934, 0.041, 0.069 54.825, 0.689, 3.592, -21.6, 11.9s ID 60-47: * 39 6 166 R-3m 7.01 18g 6c 6c 6c 3a , vol=636.3 ų 0.831, -5.927, 0.078, 0.109 55.514, 0.681, 3.683, -21.9, 3.6s ID 61-48: * 39 6 166 R-3m 7.01 18g 6c 6c 6c 3a , vol=636.3 ų 0.842, -6.123, 0.043, 0.084 56.282, 0.673, 3.786, -22.3, 4.8s ID 62-49: * 39 6 166 R-3m 7.01 18g 6c 6c 6c 3a , vol=636.3 ų 0.839, -5.917, 0.067, 0.361 61.059, 0.615, 4.456, -24.4, 32.6s ID 63-53: * 39 6 166 R-3m 7.01 18g 6c 6c 6c 3a , vol=636.3 ų 0.916, -6.030, 0.062, 0.077 22.828, 0.946, 0.623, -7.8, 32.9s Refinement failed; continuing search without refined metrics. ID 64-55: * 39 6 166 R-3m 7.01 18g 6c 6c 6c 3a , vol=636.3 ų 0.844, -5.921, 0.063, 0.342 [refine-failed] ID 65-59: * 39 6 166 R-3m 7.01 18g 6c 6c 6c 3a , vol=636.3 ų 0.985, -6.599, 0.004, 0.096 3.862, 0.998, 0.018, -0.1, 10.0s ID 66-60: * 39 6 166 R-3m 7.01 18g 6c 6c 6c 3a , vol=636.3 ų 0.902, -5.943, 0.042, 0.084 31.915, 0.895, 1.217, -11.7, 40.3s ID 67-69: * 39 6 166 R-3m 7.01 18g 6c 6c 6c 3a , vol=636.3 ų 0.843, -6.124, 0.043, 0.082 56.353, 0.672, 3.795, -22.3, 5.0s ID 68-71: * 39 6 166 R-3m 7.01 18g 6c 6c 6c 3a , vol=636.3 ų 0.878, -5.936, 0.043, 0.092 54.252, 0.696, 3.518, -21.4, 8.2s ID 69-76: * 39 6 166 R-3m 7.01 18g 6c 6c 6c 3a , vol=636.3 ų 0.874, -5.936, 0.045, 0.073 54.853, 0.689, 3.596, -21.6, 9.6s Metrics: Wr=3.8617, R2=0.9985, Chi2=0.0178, score=-0.0505, accepted=True, E=-6.5994, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.8617, R2=0.9985, Chi2=0.0178 Best structure saved to 0510/cifs/Match_B6Mn2Nd5_166.cif Accepted solution: spg=166, Wr=3.8617, R2=0.9985, Chi2=0.0178, score=-0.0505, E=-6.5994, dE=0.0000, Good fit found early: spg=166, R2=0.9985, Chi2=0.0178, dE_global=0.0000. Stopping search after pair 2/25 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 16m 00.6s 2) Structure inference: 47m 47.4s Total: 1h 3m 48.0s Best solution: spg=166, Wr=3.8617, R2=0.9985, Chi2=0.0178, score=-0.0505, E=-6.5994, dE=0.0000, Return best result in spg=166. Best inferred-SG score observed: -0.0505