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C5Ho4_55
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaC5Ho4
Crystal Systemorthorhombic
Input SG55
Solved SG55
R20.9987
Chi20.0256
Rwp/Wr3.5219
Statusaccepted
Valid Structures44
Candidates21
Total Time24m 18.2s
Search Details
Phase 1 SGs52
Phase 2 Pairs18
Refined Structures38
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 40/52: spg=56 | Found 6 cell(s): vol=1137.7–1138.0 ų Phase 1 — rank 41/52: spg=52 | Found 4 cell(s): vol=1023.0–1138.0 ų Phase 1 — rank 42/52: spg=14 | Found 15 cell(s): vol=284.4–1237.1 ų Phase 1 — rank 43/52: spg=13 | Found 16 cell(s): vol=284.4–1237.1 ų Phase 1 — rank 44/52: spg=7 | Found 16 cell(s): vol=284.4–1237.1 ų Phase 1 — rank 45/52: spg=11 | Found 10 cell(s): vol=284.4–1328.8 ų Phase 1 — rank 46/52: spg=4 | Found 10 cell(s): vol=284.4–1328.8 ų Phase 1 — rank 47/52: spg=12 | Found 1 cell(s): vol=1114.6 ų Phase 1 — rank 48/52: spg=8 | Found 1 cell(s): vol=1114.6 ų Phase 1 — rank 49/52: spg=5 | Found 1 cell(s): vol=1114.6 ų Phase 1 — rank 50/52: spg=10 | Found 12 cell(s): vol=284.4–1328.8 ų Phase 1 — rank 51/52: spg=6 | Found 12 cell(s): vol=284.4–1328.8 ų Phase 1 — rank 52/52: spg=3 | Found 12 cell(s): vol=284.4–1328.8 ų Phase 2: ranked 18 (cell, SPG) pair(s) from 52 seed SPG candidates. Volume range: 284.4–569.4 ų | Total candidates: 21 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 1 55 284.4 0.0003 68 12 0.028 6.548 11.917 3.645 2 1 55 284.4 0.0003 68 12 0.028 11.917 6.548 3.645 3 1 14 284.4 0.0007 84 8 0.036 3.644 6.548 12.461 73.060 4 1 14 284.4 0.0007 84 8 0.036 12.461 6.548 3.644 73.060 5 1 14 284.4 0.0008 88 9 0.041 3.644 6.548 13.965 58.610 6 1 14 284.4 0.0008 88 11 0.045 13.965 6.548 3.644 58.610 7 2 11 284.4 0.0007 243 8 0.061 3.644 6.548 12.461 73.060 8 1 62 569.0 0.0005 123 17 0.074 6.548 7.290 11.921 9 2 11 284.4 0.0008 258 11 0.077 3.644 6.548 13.965 58.610 10 1 62 569.0 0.0005 123 25 0.088 11.921 7.290 6.548 11 1 55 569.0 0.0005 232 13 0.088 6.548 23.842 3.645 12 1 55 569.0 0.0005 232 13 0.088 23.842 6.548 3.645 13 1 55 569.0 0.0005 136 25 0.092 11.921 6.548 7.290 14 1 55 569.0 0.0005 136 25 0.092 6.548 11.921 7.290 15 1 14 286.7 0.0206 80 4 0.101 3.673 11.921 6.548 89.220 16 2 11 286.7 0.0177 168 7 0.174 6.548 11.921 3.673 89.220 17 1 55 569.4 0.0031 192 22 0.222 13.091 11.932 3.645 18 1 55 569.4 0.0031 192 22 0.222 11.932 13.091 3.645 [Pair 1/18] vol=284.4 ų, spg=55, dims= 6.548 11.917 3.645: 1 WP choices. WP #1: spg=55, count=1, dof=8, n_wps=5, wyckoff=[['4g', '4g', '2d'], ['4h', '4g']] ID 1-3: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.850, -6.518, 0.040, 0.071 77.283, 0.369, 12.332, -32.8, 9.2s [best-energy-ok] ID 2-4: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.864, -7.321, 0.019, 0.095 84.764, 0.240, 14.834, -36.5, 21.6s ID 3-5: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.863, -7.321, 0.018, 0.056 84.882, 0.238, 14.876, -36.6, 12.5s ID 4-6: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.809, -7.402, 0.046, 0.091 73.284, 0.432, 11.088, -30.9, 3.6s [best-energy-ok] ID 5-9: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.863, -7.321, 0.017, 0.087 85.628, 0.225, 15.138, -36.9, 9.2s ID 6-10: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.882, -7.452, 0.021, 0.329 58.038, 0.644, 6.955, -23.6, 2.4s [best-energy-ok] ID 7-11: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.985, -7.498, 0.005, 0.079 3.528, 0.999, 0.026, 0.1, 4.3s [best-energy-ok] ID 8-12: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.802, -5.828, 0.120, 0.076 89.591, 0.151, 16.572, -38.9, 8.6s ID 9-13: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.990, -7.499, 0.002, 0.091 3.525, 0.999, 0.026, 0.1, 3.9s [best-energy-ok] ID 10-14: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.773, -6.985, 0.077, 0.079 ID 11-15: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.835, -6.672, 0.044, 0.081 79.507, 0.332, 13.051, -33.9, 2.6s ID 12-16: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.839, -6.146, 0.049, 0.099 83.820, 0.257, 14.506, -36.0, 6.4s ID 13-17: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.862, -6.358, 0.072, 0.410 54.363, 0.688, 6.102, -21.9, 2.2s ID 14-20: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.990, -7.498, 0.004, 0.090 3.525, 0.999, 0.026, 0.1, 4.6s ID 15-22: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.903, -7.470, 0.017, 0.278 53.918, 0.693, 6.002, -21.7, 2.2s ID 16-23: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.806, -7.071, 0.011, 0.090 81.112, 0.304, 13.584, -34.7, 2.4s ID 17-26: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.861, -6.673, 0.041, 0.077 77.574, 0.364, 12.424, -33.0, 2.5s Refinement failed; continuing search without refined metrics. ID 18-27: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.890, -7.047, 0.079, 0.084 [refine-failed] ID 19-28: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.989, -7.499, 0.003, 0.061 3.522, 0.999, 0.026, 0.1, 10.7s [best-energy-ok] ID 20-29: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.985, -7.498, 0.005, 0.090 3.522, 0.999, 0.026, 0.1, 3.6s [best-energy-ok] ID 21-30: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.793, -6.812, 0.056, 0.078 90.907, 0.126, 17.063, -39.6, 22.7s ID 22-31: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.988, -7.499, 0.002, 0.086 3.523, 0.999, 0.026, 0.1, 3.3s ID 23-32: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.809, -6.642, 0.070, 0.094 82.261, 0.285, 13.971, -35.3, 2.6s ID 24-33: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.863, -7.321, 0.017, 0.064 84.939, 0.237, 14.896, -36.6, 24.8s ID 25-35: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.863, -7.321, 0.019, 0.089 84.733, 0.241, 14.824, -36.5, 20.4s ID 26-37: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.631, -6.570, 0.076, 0.280 ID 27-38: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.984, -7.499, 0.004, 0.044 3.524, 0.999, 0.026, 0.1, 3.5s ID 28-39: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.859, -6.673, 0.040, 0.056 77.670, 0.362, 12.455, -33.0, 2.4s ID 29-40: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.971, -7.495, 0.006, 0.128 3.523, 0.999, 0.026, 0.1, 3.6s ID 30-41: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.809, -7.208, 0.066, 0.086 88.639, 0.169, 16.222, -38.4, 15.1s ID 31-42: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.751, -6.647, 0.011, 0.075 ID 32-45: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.964, -7.491, 0.009, 0.189 3.524, 0.999, 0.026, 0.1, 3.3s ID 33-46: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.892, -6.481, 0.001, 0.076 61.374, 0.602, 7.777, -25.2, 8.8s ID 34-49: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.815, -7.070, 0.013, 0.087 81.815, 0.292, 13.820, -35.1, 1.9s ID 35-51: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.809, -6.642, 0.069, 0.087 82.129, 0.287, 13.927, -35.2, 3.1s ID 36-52: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.629, -6.570, 0.074, 0.059 ID 37-54: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.801, -7.210, 0.069, 0.070 88.138, 0.179, 16.039, -38.2, 17.0s ID 38-58: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.859, -7.321, 0.017, 0.092 85.317, 0.230, 15.028, -36.8, 18.1s ID 39-59: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.982, -7.498, 0.004, 0.078 3.524, 0.999, 0.026, 0.1, 3.1s ID 40-60: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.987, -7.490, 0.002, 0.258 3.523, 0.999, 0.026, 0.1, 3.9s ID 41-62: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.988, -7.499, 0.002, 0.084 3.524, 0.999, 0.026, 0.1, 3.3s ID 42-64: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.753, -6.647, 0.010, 0.094 ID 43-65: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.988, -7.491, 0.002, 0.336 3.523, 0.999, 0.026, 0.1, 3.9s ID 44-66: * 18 11 55 Pbam 8.40 4g 4g 2d 4h 4g , vol=284.4 ų 0.830, -6.536, 0.105, 0.161 82.691, 0.277, 14.118, -35.5, 1.9s Metrics: Wr=3.5219, R2=0.9987, Chi2=0.0256, score=0.0841, accepted=True, E=-7.4984, dE=0.0006 Early stop: excellent solution found. Final refinement results: Wr=3.5219, R2=0.9987, Chi2=0.0256 Best structure saved to 0510/cifs/Match_C5Ho4_55.cif Accepted solution: spg=55, Wr=3.5219, R2=0.9987, Chi2=0.0256, score=0.0841, E=-7.4984, dE=0.0006, Good fit found early: spg=55, R2=0.9987, Chi2=0.0256, dE_global=0.0006. Stopping search after pair 1/18 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 20.5s 2) Structure inference: 13m 57.6s Total: 24m 18.2s Best solution: spg=55, Wr=3.5219, R2=0.9987, Chi2=0.0256, score=0.0841, E=-7.4984, dE=0.0006, Return best result in spg=55. Best inferred-SG score observed: 0.0841