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B6Fe3Tb4_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB6Fe3Tb4
Crystal Systemtrigonal
Input SG166
Solved SG12
R20.9985
Chi20.0186
Rwp/Wr3.8415
Statusaccepted
Valid Structures113
Candidates28
Total Time59m 36.9s
Search Details
Phase 1 SGs140
Phase 2 Pairs14
Refined Structures18
Refine Failures5
Reached maximum structure limit and Stop further generation.
Log Preview
ID 35-4: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.555, -5.947, 0.086, 0.047 ID 36-5: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.581, -6.287, 0.011, 0.053 ID 37-6: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.525, -5.900, 0.075, 0.092 ID 38-7: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.552, -5.355, 0.172, 0.072 ID 39-8: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.574, -5.698, 0.087, 0.097 ID 40-9: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.504, -6.146, 0.047, 0.093 ID 41-13: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.559, -5.946, 0.086, 0.105 ID 42-14: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.592, -5.908, 0.083, 0.062 ID 43-16: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.610, -6.219, 0.013, 0.077 ID 44-20: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.591, -5.829, 0.035, 0.058 ID 45-22: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.511, -5.636, 0.104, 0.083 ID 46-25: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.589, -6.287, 0.013, 0.086 ID 47-28: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.547, -5.919, 0.105, 0.098 ID 48-29: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.626, -6.126, 0.014, 0.093 ID 49-30: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.450, -5.540, 0.151, 0.096 ID 50-31: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.588, -6.210, 0.013, 0.080 ID 51-35: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.601, -6.073, 0.015, 0.081 ID 52-36: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.628, -6.127, 0.015, 0.086 ID 53-37: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.498, -2.725, 0.126, 0.360 ID 54-40: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.601, -5.807, 0.076, 0.069 ID 55-44: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.594, -6.104, 0.048, 0.096 ID 56-46: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.585, -6.287, 0.012, 0.052 ID 57-47: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.564, -5.704, 0.086, 0.077 ID 58-49: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.540, -6.161, 0.090, 0.069 ID 59-51: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.548, -6.084, 0.037, 0.048 ID 60-52: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.560, -6.023, 0.046, 0.090 ID 61-53: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.498, -6.008, 0.047, 0.082 ID 62-55: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.605, -6.083, 0.045, 0.082 ID 63-58: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.540, -6.188, 0.037, 0.084 ID 64-60: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.629, -6.127, 0.014, 0.069 ID 65-62: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.544, -5.909, 0.035, 0.091 ID 66-68: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.573, -6.049, 0.050, 0.087 ID 67-69: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.583, -5.814, 0.107, 0.079 ID 68-70: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.543, -6.105, 0.081, 0.085 ID 69-71: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.599, -6.073, 0.071, 0.078 ID 70-72: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.581, -5.867, 0.022, 0.093 ID 71-74: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.589, -5.853, 0.097, 0.084 ID 72-75: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.548, -5.849, 0.104, 0.078 ID 73-77: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.584, -5.739, 0.114, 0.082 ID 74-79: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.500, -6.146, 0.048, 0.081 ID 75-81: * 26 14 12 C2/m 7.97 4i 4i 4h 4i 2a 8j , vol=361.6 ų 0.611, -6.072, 0.055, 0.065 WP #2: spg=12, count=5, dof=10, n_wps=6, wyckoff=[['8j', '4h'], ['4i', '2a'], ['4i', '4i']] ID 76-4: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.643, -6.589, 0.010, 0.074 Refinement failed; continuing search without refined metrics. ID 77-6: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.730, -6.463, 0.009, 0.053 [refine-failed] ID 78-8: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.529, -6.558, 0.043, 0.092 ID 79-9: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.758, -6.571, 0.053, 0.066 85.529, 0.248, 9.220, -35.7, 43.8s [best-energy-ok] ID 80-11: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.699, -6.834, 0.024, 0.096 ID 81-13: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.634, -6.360, 0.009, 0.047 ID 82-15: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.697, -6.647, 0.024, 0.065 ID 83-17: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.885, -6.460, 0.075, 0.080 57.565, 0.660, 4.176, -22.9, 22.1s ID 84-20: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.704, -6.646, 0.025, 0.082 78.992, 0.359, 7.864, -32.6, 24.0s ID 85-22: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.778, -6.474, 0.057, 0.065 78.643, 0.365, 7.795, -32.5, 18.4s ID 86-23: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.653, -6.589, 0.006, 0.063 ID 87-26: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.670, -6.579, 0.017, 0.086 ID 88-27: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.872, -6.124, 0.051, 0.078 51.972, 0.722, 3.404, -20.4, 33.4s ID 89-29: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.827, -6.519, 0.006, 0.090 64.586, 0.571, 5.257, -26.0, 58.7s ID 90-30: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.827, -6.599, 0.001, 0.072 60.248, 0.627, 4.575, -24.1, 38.3s ID 91-33: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.699, -6.339, 0.029, 0.071 ID 92-37: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.797, -6.536, 0.049, 0.098 68.418, 0.519, 5.900, -27.8, 35.2s ID 93-38: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.985, -6.856, 0.007, 0.019 3.842, 0.998, 0.019, -0.0, 5.9s [best-energy-ok] ID 94-39: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.739, -6.494, 0.036, 0.094 74.747, 0.426, 7.042, -30.7, 32.5s ID 95-40: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.698, -6.235, 0.138, 0.093 ID 96-41: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.745, -6.556, 0.028, 0.064 73.083, 0.451, 6.732, -29.9, 6.3s ID 97-45: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.850, -6.547, 0.010, 0.074 57.883, 0.656, 4.223, -23.0, 29.4s ID 98-47: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.807, -6.428, 0.074, 0.092 71.870, 0.469, 6.510, -29.3, 14.7s ID 99-51: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.791, -6.778, 0.037, 0.089 70.803, 0.485, 6.318, -28.9, 4.5s ID 100-53: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.616, -6.613, 0.042, 0.079 ID 101-57: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.717, -6.623, 0.018, 0.071 82.054, 0.308, 8.486, -34.1, 21.3s Refinement failed; continuing search without refined metrics. ID 102-59: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.879, -6.685, 0.002, 0.095 [refine-failed] ID 103-60: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.638, -6.589, 0.012, 0.057 Refinement failed; continuing search without refined metrics. ID 104-62: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.858, -6.341, 0.053, 0.090 [refine-failed] ID 105-64: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.633, -6.617, 0.006, 0.067 Refinement failed; continuing search without refined metrics. ID 106-66: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.896, -6.428, 0.003, 0.091 [refine-failed] Refinement failed; continuing search without refined metrics. ID 107-67: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.930, -6.736, 0.001, 0.079 [refine-failed] ID 108-68: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.762, -6.628, 0.044, 0.090 84.098, 0.273, 8.914, -35.0, 19.3s ID 109-71: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.678, -6.632, 0.032, 0.075 ID 110-72: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.795, -6.086, 0.095, 0.079 66.762, 0.542, 5.618, -27.0, 44.5s ID 111-74: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.986, -6.855, 0.005, 0.072 3.843, 0.998, 0.019, -0.0, 5.1s ID 112-75: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.643, -6.589, 0.009, 0.066 ID 113-81: * 26 14 12 C2/m 7.97 8j 4h 4i 2a 4i 4i , vol=361.6 ų 0.659, -6.849, 0.002, 0.056 Metrics: Wr=3.8415, R2=0.9985, Chi2=0.0186, score=-0.0426, accepted=True, E=-6.8556, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.8415, R2=0.9985, Chi2=0.0186 Best structure saved to 0510/cifs/Match_B6Fe3Tb4_12.cif Accepted solution: spg=12, Wr=3.8415, R2=0.9985, Chi2=0.0186, score=-0.0426, E=-6.8556, dE=0.0000, Good fit found early: spg=12, R2=0.9985, Chi2=0.0186, dE_global=0.0000. Stopping search after pair 2/14 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 14.9s 2) Structure inference: 49m 22.0s Total: 59m 36.9s Best solution: spg=12, Wr=3.8415, R2=0.9985, Chi2=0.0186, score=-0.0426, E=-6.8556, dE=0.0000, Return best result in spg=12. Best inferred-SG score observed: -0.0426