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CuHf4Si4_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCuHf4Si4
Crystal Systemmonoclinic
Input SG12
Solved SG5
R20.9989
Chi20.0324
Rwp/Wr3.2691
Statusaccepted
Valid Structures58
Candidates12
Total Time54m 07.8s
Search Details
Phase 1 SGs30
Phase 2 Pairs6
Refined Structures30
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 21/30: spg=8 | Found 5 cell(s): vol=298.4–1060.8 ų Phase 1 — rank 22/30: spg=5 | Found 5 cell(s): vol=298.4–1060.8 ų Phase 1 — rank 23/30: spg=14 | Found 1 cell(s): vol=299.4 ų Phase 1 — rank 24/30: spg=13 | Found 1 cell(s): vol=299.4 ų Phase 1 — rank 25/30: spg=7 | Found 1 cell(s): vol=299.4 ų Phase 1 — rank 26/30: spg=11 | Found 1 cell(s): vol=299.4 ų Phase 1 — rank 27/30: spg=10 | Found 1 cell(s): vol=299.4 ų Phase 1 — rank 28/30: spg=6 | Found 1 cell(s): vol=299.4 ų Phase 1 — rank 29/30: spg=4 | Found 1 cell(s): vol=299.4 ų Phase 1 — rank 30/30: spg=3 | Found 1 cell(s): vol=299.4 ų Phase 2: ranked 6 (cell, SPG) pair(s) from 30 seed SPG candidates. Volume range: 298.4–598.0 ų | Total candidates: 12 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 5 298.4 0.0008 83 6 0.038 9.737 3.755 8.676 70.180 2 3 12 298.4 0.0008 176 6 0.055 9.737 3.755 8.676 70.180 3 4 8 298.4 0.0008 500 6 0.093 9.737 3.755 8.676 70.180 4 1 15 598.0 0.0085 135 5 0.160 9.750 3.754 21.268 50.190 5 1 14 299.4 0.0310 88 16 0.257 10.648 3.754 9.744 50.230 6 2 12 598.0 0.0081 396 8 0.328 9.750 3.754 21.268 50.190 [Pair 1/6] vol=298.4 ų, spg=5, dims= 9.737 3.755 8.676 70.180: 1 WP choices. WP #1: spg=5, count=2, dof=13, n_wps=5, wyckoff=[['2b'], ['4c', '4c'], ['4c', '4c']] ID 1-1: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.992, -8.025, 0.001, 0.087 13.921, 0.979, 0.588, -4.2, 16.1s [best-energy-ok] ID 2-2: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.992, -8.025, 0.002, 0.078 40.567, 0.825, 4.994, -16.0, 7.4s ID 3-3: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.700, -7.519, 0.050, 0.098 Refinement failed; continuing search without refined metrics. ID 4-5: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.822, -7.646, 0.033, 0.090 [refine-failed] ID 5-6: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.992, -8.025, 0.002, 0.095 16.522, 0.971, 0.828, -5.3, 15.3s ID 6-7: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.645, -7.554, 0.049, 0.082 ID 7-8: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.846, -7.732, 0.025, 0.090 73.344, 0.427, 16.323, -32.0, 33.8s ID 8-9: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.758, -6.713, 0.160, 0.086 ID 9-12: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.853, -7.592, 0.034, 0.084 63.248, 0.574, 12.138, -26.9, 50.8s ID 10-14: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.587, -7.650, 0.014, 0.068 ID 11-15: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.627, -7.570, 0.062, 0.067 ID 12-16: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.991, -8.025, 0.001, 0.063 3.269, 0.999, 0.032, 0.2, 7.2s [best-energy-ok] ID 13-17: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.694, -7.519, 0.048, 0.072 ID 14-18: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.684, -7.559, 0.056, 0.087 ID 15-19: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.746, -7.574, 0.052, 0.082 78.106, 0.350, 18.511, -34.4, 53.5s ID 16-20: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.731, -7.538, 0.041, 0.079 81.345, 0.295, 20.078, -36.1, 20.3s ID 17-23: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.843, -7.732, 0.025, 0.094 73.487, 0.425, 16.386, -32.0, 32.1s ID 18-24: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.621, -7.742, 0.076, 0.068 ID 19-26: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.930, -7.636, 0.077, 0.064 53.384, 0.696, 8.648, -22.0, 19.3s ID 20-27: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.690, -7.718, 0.003, 0.081 ID 21-29: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.992, -8.025, 0.002, 0.066 18.915, 0.962, 1.086, -6.3, 7.0s ID 22-30: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.643, -7.737, 0.083, 0.082 ID 23-31: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.501, -7.665, 0.013, 0.088 Refinement failed; continuing search without refined metrics. ID 24-32: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.869, -7.245, 0.107, 0.093 [refine-failed] ID 25-36: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.678, -7.718, 0.003, 0.069 ID 26-37: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.618, -7.704, 0.042, 0.086 ID 27-40: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.885, -7.593, 0.098, 0.073 59.491, 0.623, 10.739, -25.0, 40.6s ID 28-41: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.548, -7.665, 0.037, 0.059 ID 29-43: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.615, -7.571, 0.061, 0.074 ID 30-45: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.843, -7.732, 0.025, 0.078 73.511, 0.424, 16.397, -32.0, 36.6s ID 31-46: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.845, -7.732, 0.026, 0.098 73.734, 0.421, 16.497, -32.2, 26.3s ID 32-47: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.992, -8.025, 0.002, 0.085 91.498, 0.108, 25.403, -41.5, 7.5s ID 33-48: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.623, -7.571, 0.062, 0.079 ID 34-49: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.992, -8.025, 0.002, 0.064 9.962, 0.989, 0.301, -2.6, 7.8s ID 35-50: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.992, -8.025, 0.002, 0.083 28.997, 0.910, 2.551, -10.7, 8.5s ID 36-53: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.720, -7.537, 0.039, 0.089 82.215, 0.280, 20.510, -36.6, 11.6s ID 37-54: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.992, -8.025, 0.002, 0.096 3.273, 0.999, 0.032, 0.2, 8.8s ID 38-55: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.734, -7.585, 0.031, 0.082 77.394, 0.362, 18.175, -34.0, 8.3s ID 39-56: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.750, -7.574, 0.051, 0.075 77.547, 0.359, 18.247, -34.1, 53.4s ID 40-57: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.992, -8.025, 0.002, 0.084 3.269, 0.999, 0.032, 0.2, 8.0s [best-energy-ok] ID 41-59: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.572, -7.153, 0.084, 0.080 ID 42-60: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.684, -7.463, 0.057, 0.074 ID 43-61: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.634, -7.739, 0.081, 0.075 ID 44-62: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.695, -7.717, 0.002, 0.097 ID 45-64: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.992, -8.026, 0.002, 0.088 39.239, 0.836, 4.672, -15.4, 7.8s ID 46-65: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.849, -7.592, 0.035, 0.074 63.997, 0.564, 12.428, -27.2, 23.4s ID 47-66: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.251, -1.015, 0.069, 0.071 ID 48-68: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.728, -7.585, 0.030, 0.077 77.187, 0.365, 18.078, -33.9, 9.9s ID 49-69: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.770, -7.421, 0.070, 0.070 ID 50-70: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.666, -7.425, 0.075, 0.090 ID 51-71: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.992, -8.025, 0.001, 0.082 11.960, 0.985, 0.434, -3.4, 7.7s ID 52-74: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.753, -7.574, 0.052, 0.078 76.935, 0.369, 17.960, -33.8, 39.9s ID 53-75: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.756, -7.538, 0.044, 0.091 79.259, 0.331, 19.062, -35.0, 9.2s ID 54-78: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.715, -7.382, 0.075, 0.096 ID 55-79: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.619, -7.649, 0.022, 0.090 ID 56-80: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.755, -7.575, 0.050, 0.087 77.075, 0.367, 18.026, -33.9, 53.3s ID 57-81: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.515, -7.348, 0.088, 0.064 ID 58-83: * 18 17 5 C2 9.90 2b 4c 4c 4c 4c , vol=298.4 ų 0.748, -7.574, 0.052, 0.082 77.704, 0.357, 18.321, -34.2, 52.8s Metrics: Wr=3.2691, R2=0.9989, Chi2=0.0324, score=0.1842, accepted=True, E=-8.0251, dE=0.0004 Early stop: excellent solution found. Final refinement results: Wr=3.2691, R2=0.9989, Chi2=0.0324 Best structure saved to 0518/cifs/Match_CuHf4Si4_5.cif Accepted solution: spg=5, Wr=3.2691, R2=0.9989, Chi2=0.0324, score=0.1842, E=-8.0251, dE=0.0004, Good fit found early: spg=5, R2=0.9989, Chi2=0.0324, dE_global=0.0004. Stopping search after pair 1/6 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 24m 43.4s 2) Structure inference: 29m 24.4s Total: 54m 07.8s Best solution: spg=5, Wr=3.2691, R2=0.9989, Chi2=0.0324, score=0.1842, E=-8.0251, dE=0.0004, Return best result in spg=5. Best inferred-SG score observed: 0.1842