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BNbNi_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBNbNi
Crystal Systemorthorhombic
Input SG63
Solved SG5
R20.9984
Chi20.0279
Rwp/Wr3.8627
Statusaccepted
Valid Structures40
Candidates553
Total Time28m 03.7s
Search Details
Phase 1 SGs152
Phase 2 Pairs146
Refined Structures22
Refine Failures6
Reached maximum structure limit and Stop further generation.
Log Preview
112 6 55 408.1 0.0016 1188 14 0.532 13.374 9.910 3.079 113 6 57 272.8 0.0195 276 14 0.565 3.087 6.606 13.374 114 6 62 544.1 0.0020 1080 17 0.690 3.303 12.316 13.374 115 3 59 272.8 0.0201 318 20 0.726 6.606 3.087 13.374 116 3 59 466.6 0.0091 297 27 0.771 22.661 3.079 6.687 117 3 59 272.8 0.0201 363 20 0.776 3.087 6.606 13.374 118 6 62 544.1 0.0018 882 29 0.777 6.606 13.374 6.158 119 6 62 544.1 0.0020 1404 17 0.786 12.316 3.303 13.374 120 6 62 544.1 0.0018 1080 24 0.789 13.374 12.316 3.303 121 6 57 272.8 0.0211 432 18 0.822 6.606 13.374 3.087 122 6 62 544.1 0.0021 1044 25 0.836 12.316 13.374 3.303 123 6 57 272.8 0.0209 480 17 0.839 13.374 3.087 6.606 124 1 40 553.9 0.1122 165 9 1.023 13.374 18.513 2.237 125 10 62 272.8 0.0203 882 16 1.093 13.374 3.087 6.606 126 3 59 332.5 0.0919 225 20 1.239 10.470 8.691 3.654 127 3 59 466.6 0.0091 810 27 1.274 3.079 22.661 6.687 128 3 59 347.5 0.0505 333 23 1.296 13.374 2.260 11.495 129 3 59 332.5 0.0919 261 20 1.334 8.691 10.470 3.654 130 3 59 347.5 0.0505 387 23 1.397 11.495 2.260 13.374 131 3 59 332.5 0.0974 270 23 1.485 10.470 3.654 8.691 132 3 59 332.5 0.0918 324 24 1.621 8.691 3.654 10.470 133 3 59 347.5 0.0505 531 23 1.637 2.260 13.374 11.495 134 3 59 347.5 0.0505 549 23 1.664 2.260 11.495 13.374 135 7 15 426.2 0.1052 576 10 1.714 13.436 8.651 3.683 84.520 136 3 59 332.5 0.0974 396 23 1.798 3.654 10.470 8.691 137 3 59 332.5 0.0918 414 24 1.833 3.654 8.691 10.470 138 3 63 553.9 0.1122 549 9 1.866 2.237 18.513 13.374 139 3 62 691.6 0.0232 876 17 1.880 14.066 2.277 21.589 140 3 62 691.6 0.0253 876 16 1.893 21.589 2.277 14.066 141 6 62 553.9 0.0339 1314 12 2.040 18.513 13.374 2.237 142 3 62 683.2 0.0538 546 21 2.284 7.579 13.374 6.739 143 3 62 683.2 0.0538 582 21 2.358 6.739 7.579 13.374 144 3 62 683.2 0.0538 582 21 2.358 13.374 7.579 6.739 145 3 62 683.2 0.0538 588 21 2.371 7.579 6.739 13.374 146 6 62 553.9 0.0301 1710 18 2.683 13.374 2.237 18.513 [Pair 1/146] vol=135.9 ų, spg=5, dims= 14.714 3.303 3.079 65.290: 1 WP choices. WP #1: spg=5, count=1, dof=9, n_wps=3, wyckoff=[['4c'], ['4c'], ['4c']] Refinement failed; continuing search without refined metrics. ID 1-2: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.875, -7.568, 0.059, 0.061 [refine-failed] ID 2-3: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.795, -7.524, 0.244, 0.085 70.193, 0.476, 9.226, -29.2, 27.9s [best-energy-ok] ID 3-5: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.623, -7.763, 0.126, 0.052 ID 4-6: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.794, -7.253, 0.247, 0.089 68.130, 0.506, 8.692, -28.2, 11.2s ID 5-9: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.675, -7.744, 0.088, 0.067 ID 6-12: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.452, -6.805, 0.093, 0.096 ID 7-15: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.967, -8.084, 0.005, 0.086 21.849, 0.949, 0.894, -7.5, 2.0s [best-energy-ok] ID 8-16: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.967, -8.084, 0.005, 0.058 3.870, 0.998, 0.028, -0.1, 3.0s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 9-17: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.874, -7.569, 0.058, 0.086 [refine-failed] ID 10-18: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.873, -7.568, 0.059, 0.081 37.441, 0.851, 2.625, -14.2, 57.5s ID 11-19: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.774, -7.551, 0.170, 0.081 ID 12-20: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.793, -7.253, 0.248, 0.081 68.181, 0.506, 8.705, -28.3, 9.7s ID 13-21: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.676, -7.744, 0.086, 0.089 ID 14-22: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.967, -8.084, 0.004, 0.063 5.474, 0.997, 0.056, -0.7, 2.2s ID 15-23: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.676, -7.744, 0.085, 0.069 ID 16-25: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.967, -8.083, 0.004, 0.080 3.885, 0.998, 0.028, -0.1, 2.3s ID 17-26: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.967, -8.084, 0.004, 0.051 5.534, 0.997, 0.057, -0.7, 2.1s ID 18-27: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.450, -7.112, 0.224, 0.290 ID 19-29: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.640, -7.392, 0.082, 0.044 ID 20-30: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.772, -7.551, 0.166, 0.054 ID 21-31: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.967, -8.084, 0.004, 0.066 3.863, 0.998, 0.028, -0.1, 2.7s [best-energy-ok] ID 22-32: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.966, -8.083, 0.004, 0.096 5.686, 0.997, 0.061, -0.8, 2.1s Refinement failed; continuing search without refined metrics. ID 23-33: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.876, -7.330, 0.297, 0.071 [refine-failed] ID 24-34: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.967, -8.084, 0.004, 0.075 3.882, 0.998, 0.028, -0.1, 10.6s ID 25-35: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.866, -7.332, 0.158, 0.069 59.929, 0.618, 6.725, -24.4, 5.4s ID 26-37: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.863, -7.331, 0.157, 0.054 62.539, 0.584, 7.324, -25.6, 2.9s Refinement failed; continuing search without refined metrics. ID 27-39: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.873, -7.569, 0.060, 0.055 [refine-failed] ID 28-40: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.676, -7.744, 0.085, 0.044 Refinement failed; continuing search without refined metrics. ID 29-41: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.873, -7.568, 0.057, 0.093 [refine-failed] ID 30-42: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.966, -8.084, 0.005, 0.067 18.749, 0.963, 0.658, -6.2, 9.2s ID 31-45: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.774, -7.548, 0.167, 0.094 Refinement failed; continuing search without refined metrics. ID 32-50: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.874, -7.568, 0.060, 0.055 [refine-failed] ID 33-51: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.866, -7.332, 0.158, 0.064 59.966, 0.618, 6.734, -24.4, 12.6s ID 34-52: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.793, -7.253, 0.248, 0.070 68.290, 0.504, 8.733, -28.3, 10.5s ID 35-53: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.967, -8.084, 0.004, 0.083 6.960, 0.995, 0.091, -1.3, 2.0s ID 36-55: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.872, -7.569, 0.060, 0.063 46.794, 0.767, 4.100, -18.4, 44.8s ID 37-56: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.860, -7.331, 0.155, 0.058 63.277, 0.574, 7.498, -25.9, 2.7s ID 38-57: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.844, -7.184, 0.283, 0.096 52.582, 0.706, 5.177, -21.0, 14.4s ID 39-59: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.775, -7.551, 0.165, 0.089 ID 40-60: * 12 13 5 C2 7.94 4c 4c 4c , vol=135.9 ų 0.857, -7.331, 0.153, 0.082 62.214, 0.588, 7.248, -25.5, 4.9s Metrics: Wr=3.8627, R2=0.9984, Chi2=0.0279, score=-0.0530, accepted=True, E=-8.0835, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.8627, R2=0.9984, Chi2=0.0279 Best structure saved to 0510/cifs/Match_BNbNi_5.cif Accepted solution: spg=5, Wr=3.8627, R2=0.9984, Chi2=0.0279, score=-0.0530, E=-8.0835, dE=0.0001, Good fit found early: spg=5, R2=0.9984, Chi2=0.0279, dE_global=0.0001. Stopping search after pair 1/146 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 12.4s 2) Structure inference: 15m 51.3s Total: 28m 03.7s Best solution: spg=5, Wr=3.8627, R2=0.9984, Chi2=0.0279, score=-0.0530, E=-8.0835, dE=0.0001, Return best result in spg=5. Best inferred-SG score observed: -0.0530