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C5Dy4_55
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaC5Dy4
Crystal Systemorthorhombic
Input SG55
Solved SG55
R20.9985
Chi20.0296
Rwp/Wr3.706
Statusaccepted
Valid Structures36
Candidates14
Total Time24m 18.4s
Search Details
Phase 1 SGs52
Phase 2 Pairs13
Refined Structures30
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 27/52: spg=61 | Found 9 cell(s): vol=1158.1–1159.4 ų Phase 1 — rank 28/52: spg=50 | Found 6 cell(s): vol=1158.1–1159.4 ų Phase 1 — rank 29/52: spg=39 | Found 6 cell(s): vol=1158.1–1159.4 ų Phase 1 — rank 30/52: spg=38 | Found 6 cell(s): vol=1158.1–1159.4 ų Phase 1 — rank 31/52: spg=60 | Found 6 cell(s): vol=1158.1–1159.4 ų Phase 1 — rank 32/52: spg=56 | Found 6 cell(s): vol=1158.1–1159.4 ų Phase 1 — rank 33/52: spg=67 | Found 6 cell(s): vol=1158.1–1159.4 ų Phase 1 — rank 34/52: spg=65 | Found 6 cell(s): vol=1158.1–1159.4 ų Phase 1 — rank 35/52: spg=35 | Found 6 cell(s): vol=1158.1–1159.4 ų Phase 1 — rank 36/52: spg=21 | Found 3 cell(s): vol=1158.1–1159.4 ų Phase 1 — rank 37/52: spg=20 | Found 3 cell(s): vol=1158.1–1159.4 ų Phase 1 — rank 38/52: spg=52 | Found 3 cell(s): vol=1158.1–1159.4 ų Phase 1 — rank 39/52: spg=40 | Found 3 cell(s): vol=1158.1–1159.4 ų Phase 1 — rank 40/52: spg=63 | Found 3 cell(s): vol=1158.1–1159.4 ų Phase 1 — rank 41/52: spg=36 | Found 3 cell(s): vol=1158.1–1159.4 ų Phase 1 — rank 42/52: spg=12 | Found 2 cell(s): vol=1249.1–1272.1 ų Phase 1 — rank 43/52: spg=8 | Found 2 cell(s): vol=1249.1–1272.1 ų Phase 1 — rank 44/52: spg=5 | Found 2 cell(s): vol=1249.1–1272.1 ų Phase 1 — rank 45/52: spg=14 | Found 12 cell(s): vol=290.9–1468.6 ų Phase 1 — rank 46/52: spg=13 | Found 14 cell(s): vol=290.9–1468.6 ų Phase 1 — rank 47/52: spg=7 | Found 14 cell(s): vol=290.9–1468.6 ų Phase 1 — rank 48/52: spg=10 | Found 11 cell(s): vol=290.9–1453.4 ų Phase 1 — rank 49/52: spg=6 | Found 11 cell(s): vol=290.9–1453.4 ų Phase 1 — rank 50/52: spg=3 | Found 11 cell(s): vol=290.9–1453.4 ų Phase 1 — rank 51/52: spg=11 | Found 10 cell(s): vol=290.9–1468.6 ų Phase 1 — rank 52/52: spg=4 | Found 10 cell(s): vol=290.9–1468.6 ų Phase 2: ranked 13 (cell, SPG) pair(s) from 52 seed SPG candidates. Volume range: 289.7–580.9 ų | Total candidates: 14 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 55 289.7 0.0016 68 14 0.066 6.582 11.980 3.674 2 1 55 289.7 0.0016 68 14 0.066 11.980 6.582 3.674 3 1 14 290.9 0.0152 84 6 0.123 12.585 6.576 3.682 72.690 4 1 14 290.9 0.0152 84 9 0.147 3.682 6.576 12.585 72.690 5 1 62 579.7 0.0024 123 18 0.165 6.582 7.352 11.980 6 1 62 579.7 0.0023 123 19 0.169 11.980 7.352 6.582 7 1 55 579.7 0.0022 136 18 0.170 6.582 11.980 7.352 8 1 55 579.7 0.0022 136 18 0.170 11.980 6.582 7.352 9 1 55 579.2 0.0034 192 18 0.240 13.169 11.965 3.676 10 1 55 579.2 0.0034 192 18 0.240 11.965 13.169 3.676 11 2 11 290.9 0.0152 243 9 0.251 3.682 6.576 12.585 72.690 12 1 55 580.9 0.0161 240 15 0.456 6.576 24.031 3.676 13 1 55 580.9 0.0161 240 15 0.456 24.031 6.576 3.676 [Pair 1/13] vol=289.7 ų, spg=55, dims= 6.582 11.980 3.674: 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 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.839, -6.647, 0.017, 0.097 76.427, 0.382, 12.568, -32.5, 11.3s [best-energy-ok] ID 2-4: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.851, -7.352, 0.006, 0.080 84.534, 0.244, 15.376, -36.5, 20.0s ID 3-5: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.851, -7.352, 0.006, 0.068 84.768, 0.240, 15.462, -36.6, 19.4s ID 4-6: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.984, -7.480, 0.004, 0.176 3.709, 0.999, 0.030, 0.0, 6.1s [best-energy-ok] ID 5-9: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.852, -7.352, 0.004, 0.091 84.773, 0.240, 15.464, -36.6, 19.4s ID 6-11: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.983, -7.491, 0.001, 0.087 3.706, 0.999, 0.030, 0.0, 5.6s [best-energy-ok] ID 7-12: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.822, -6.030, 0.106, 0.371 88.288, 0.175, 16.772, -38.4, 7.7s ID 8-13: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.770, -7.244, 0.061, 0.085 86.986, 0.199, 16.281, -37.8, 9.5s ID 9-15: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.854, -6.687, 0.040, 0.095 76.807, 0.376, 12.694, -32.7, 2.6s ID 10-16: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.858, -6.290, 0.027, 0.092 82.092, 0.287, 14.501, -35.3, 30.6s ID 11-20: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.988, -7.492, 0.002, 0.064 3.707, 0.999, 0.030, 0.0, 6.1s ID 12-22: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.870, -7.457, 0.014, 0.188 60.230, 0.616, 7.806, -24.7, 3.6s ID 13-26: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.863, -6.688, 0.038, 0.073 76.481, 0.381, 12.586, -32.5, 2.3s Refinement failed; continuing search without refined metrics. ID 14-27: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.881, -7.097, 0.063, 0.051 [refine-failed] ID 15-29: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.986, -7.492, 0.003, 0.072 3.710, 0.999, 0.030, 0.0, 12.8s ID 16-30: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.791, -6.886, 0.045, 0.097 90.756, 0.128, 17.723, -39.7, 16.7s ID 17-31: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.991, -7.492, 0.001, 0.078 3.706, 0.999, 0.030, 0.0, 7.3s ID 18-32: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.802, -6.709, 0.055, 0.093 83.527, 0.262, 15.012, -36.0, 5.2s ID 19-33: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.859, -7.350, 0.005, 0.092 84.331, 0.247, 15.302, -36.4, 18.7s ID 20-35: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.850, -7.352, 0.003, 0.263 84.770, 0.240, 15.462, -36.6, 19.8s ID 21-37: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.626, -6.661, 0.056, 0.315 ID 22-38: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.987, -7.492, 0.003, 0.077 3.709, 0.999, 0.030, 0.0, 5.8s ID 23-39: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.883, -6.688, 0.035, 0.035 74.129, 0.419, 11.824, -31.4, 2.7s ID 24-41: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.806, -7.242, 0.053, 0.092 88.273, 0.175, 16.767, -38.4, 8.3s ID 25-42: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.762, -6.741, 0.018, 0.086 ID 26-46: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.924, -6.620, 0.000, 0.106 55.516, 0.674, 6.632, -22.5, 6.7s ID 27-49: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.836, -7.052, 0.014, 0.178 79.625, 0.329, 13.642, -34.1, 2.5s ID 28-51: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.542, -2.505, 0.194, 0.188 ID 29-52: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.626, -6.662, 0.054, 0.071 ID 30-54: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.808, -7.242, 0.054, 0.071 88.526, 0.171, 16.863, -38.5, 5.4s ID 31-58: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.846, -7.352, 0.005, 0.087 85.211, 0.232, 15.623, -36.9, 20.3s ID 32-60: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.923, -7.094, 0.047, 0.340 5.580, 0.997, 0.067, -0.8, 6.4s ID 33-64: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.759, -6.741, 0.019, 0.078 ID 34-65: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.846, -7.134, 0.030, 0.127 62.349, 0.589, 8.365, -25.7, 3.4s ID 35-66: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.837, -6.584, 0.076, 0.077 82.174, 0.285, 14.530, -35.3, 3.9s ID 36-68: * 18 11 55 Pbam 8.14 4g 4g 2d 4h 4g , vol=289.7 ų 0.813, -6.819, 0.052, 0.091 85.414, 0.228, 15.698, -37.0, 1.8s Metrics: Wr=3.7060, R2=0.9985, Chi2=0.0296, score=0.0095, accepted=True, E=-7.4910, dE=0.0014 Early stop: excellent solution found. Final refinement results: Wr=3.7060, R2=0.9985, Chi2=0.0296 Best structure saved to 0510/cifs/Match_C5Dy4_55.cif Accepted solution: spg=55, Wr=3.7060, R2=0.9985, Chi2=0.0296, score=0.0095, E=-7.4910, dE=0.0014, Good fit found early: spg=55, R2=0.9985, Chi2=0.0296, dE_global=0.0014. Stopping search after pair 1/13 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 44.1s 2) Structure inference: 13m 34.4s Total: 24m 18.4s Best solution: spg=55, Wr=3.7060, R2=0.9985, Chi2=0.0296, score=0.0095, E=-7.4910, dE=0.0014, Return best result in spg=55. Best inferred-SG score observed: 0.0095