Back to search page
FOV_148
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaFOV
Crystal Systemtrigonal
Input SG148
Solved SG148
R20.9979
Chi20.0246
Rwp/Wr4.4734
Statusaccepted
Valid Structures51
Candidates28
Total Time39m 23.0s
Search Details
Phase 1 SGs135
Phase 2 Pairs9
Refined Structures34
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 120/135: spg=41 | Found 8 cell(s): vol=1139.8–1498.6 ų Phase 1 — rank 121/135: spg=64 | Found 8 cell(s): vol=1139.8–1498.6 ų Phase 1 — rank 122/135: spg=66 | Found 8 cell(s): vol=1098.6–1496.2 ų Phase 1 — rank 123/135: spg=37 | Found 8 cell(s): vol=1098.6–1496.2 ų Phase 1 — rank 124/135: spg=73 | Found 9 cell(s): vol=1085.5–1186.8 ų Phase 1 — rank 125/135: spg=39 | Found 28 cell(s): vol=912.2–1498.6 ų Phase 1 — rank 126/135: spg=67 | Found 28 cell(s): vol=912.4–1498.6 ų Phase 1 — rank 127/135: spg=63 | Found 15 cell(s): vol=865.0–1498.6 ų Phase 1 — rank 128/135: spg=36 | Found 15 cell(s): vol=865.0–1498.6 ų Phase 1 — rank 129/135: spg=54 | Found 49 cell(s): vol=912.2–1498.6 ų Phase 1 — rank 130/135: spg=61 | Found 42 cell(s): vol=1082.0–1498.6 ų Phase 1 — rank 131/135: spg=12 | Found 18 cell(s): vol=412.5–1404.0 ų Phase 1 — rank 132/135: spg=8 | Found 18 cell(s): vol=412.5–1404.0 ų Phase 1 — rank 133/135: spg=5 | Found 18 cell(s): vol=412.5–1404.0 ų Phase 1 — rank 134/135: spg=15 | Found 4 cell(s): vol=659.1–1316.8 ų Phase 1 — rank 135/135: spg=9 | Found 4 cell(s): vol=659.1–1316.8 ų Phase 2: ranked 9 (cell, SPG) pair(s) from 135 seed SPG candidates. Volume range: 340.1–618.7 ų | Total candidates: 28 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 1 148 618.7 0.0013 78 3 0.039 9.245 8.359 2 6 166 618.7 0.0013 294 3 0.076 9.245 8.359 3 3 59 340.1 0.0927 189 21 0.588 18.547 3.184 5.759 4 3 59 508.1 0.0211 846 17 0.761 9.245 2.471 22.240 5 3 59 508.1 0.0211 1035 17 0.842 2.471 9.245 22.240 6 3 59 340.1 0.0927 459 21 0.916 3.184 18.547 5.759 7 3 62 616.0 0.0747 636 17 1.204 11.567 18.547 2.871 8 3 62 616.0 0.0755 678 18 1.283 18.547 11.567 2.871 9 3 62 616.0 0.0633 732 22 1.367 18.547 2.871 11.567 [Pair 1/9] vol=618.7 ų, spg=148, dims= 9.245 8.359: 1 WP choices. WP #1: spg=148, count=5, dof=9, n_wps=3, wyckoff=[['18f'], ['18f'], ['18f']] ID 1-1: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.923, -7.025, 0.055, 0.070 5.571, 0.997, 0.038, -0.7, 10.9s [best-energy-ok] ID 2-3: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.925, -7.025, 0.056, 0.062 5.437, 0.997, 0.036, -0.7, 4.2s [best-energy-ok] ID 3-4: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.923, -7.025, 0.058, 0.066 5.934, 0.996, 0.043, -0.9, 4.5s ID 4-5: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.478, -6.756, 0.056, 0.344 ID 5-9: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.960, -7.142, 0.002, 0.051 4.479, 0.998, 0.025, -0.3, 3.2s [best-energy-ok] ID 6-10: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.900, -6.927, 0.045, 0.313 27.182, 0.921, 0.910, -9.7, 8.1s ID 7-12: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.617, -6.820, 0.109, 0.091 ID 8-13: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.925, -7.025, 0.055, 0.084 5.432, 0.997, 0.036, -0.7, 3.7s ID 9-15: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.501, -6.596, 0.123, 0.095 ID 10-16: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.351, -5.290, 0.171, 0.037 ID 11-17: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.960, -7.142, 0.005, 0.039 4.482, 0.998, 0.025, -0.3, 3.3s ID 12-18: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.959, -7.142, 0.002, 0.034 4.476, 0.998, 0.025, -0.3, 3.0s [best-energy-ok] ID 13-19: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.960, -7.142, 0.003, 0.069 4.478, 0.998, 0.025, -0.3, 3.0s ID 14-20: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.952, -7.129, 0.020, 0.249 5.208, 0.997, 0.033, -0.6, 2.7s ID 15-22: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.565, -6.837, 0.028, 0.081 ID 16-23: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.961, -7.142, 0.003, 0.039 4.476, 0.998, 0.025, -0.3, 3.1s [best-energy-ok] ID 17-25: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.923, -7.025, 0.053, 0.086 5.430, 0.997, 0.036, -0.7, 3.7s ID 18-28: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.924, -7.025, 0.054, 0.086 5.432, 0.997, 0.036, -0.7, 4.1s ID 19-29: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.959, -7.141, 0.002, 0.088 4.473, 0.998, 0.025, -0.3, 3.5s [best-energy-ok] ID 20-30: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.959, -7.141, 0.007, 0.090 4.481, 0.998, 0.025, -0.3, 2.8s ID 21-31: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.959, -7.141, 0.004, 0.080 4.475, 0.998, 0.025, -0.3, 3.6s ID 22-32: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.552, -6.747, 0.183, 0.072 ID 23-33: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.961, -7.141, 0.000, 0.074 4.483, 0.998, 0.025, -0.3, 3.3s ID 24-35: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.938, -7.091, 0.033, 0.452 4.477, 0.998, 0.025, -0.3, 3.4s ID 25-36: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.609, -6.682, 0.094, 0.072 ID 26-37: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.460, -6.772, 0.103, 0.091 ID 27-42: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.923, -7.024, 0.052, 0.080 5.430, 0.997, 0.036, -0.7, 3.9s ID 28-43: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.872, -7.016, 0.030, 0.481 51.372, 0.718, 3.250, -20.1, 23.6s ID 29-46: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.959, -7.142, 0.004, 0.028 4.480, 0.998, 0.025, -0.3, 3.4s ID 30-47: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.614, -6.682, 0.094, 0.057 ID 31-48: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.957, -7.141, 0.006, 0.068 4.483, 0.998, 0.025, -0.3, 3.1s ID 32-49: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.796, -5.734, 0.142, 0.089 85.631, 0.216, 9.030, -35.7, 3.0s ID 33-50: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.924, -7.025, 0.050, 0.083 5.434, 0.997, 0.036, -0.7, 3.8s ID 34-52: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.468, -6.596, 0.119, 0.062 ID 35-53: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.923, -7.025, 0.055, 0.076 5.618, 0.997, 0.039, -0.8, 4.2s ID 36-54: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.840, -6.923, 0.048, 0.265 62.404, 0.584, 4.796, -25.0, 57.0s ID 37-60: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.925, -7.025, 0.056, 0.095 5.644, 0.997, 0.039, -0.8, 4.7s ID 38-62: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.923, -7.024, 0.052, 0.088 5.331, 0.997, 0.035, -0.6, 3.8s ID 39-63: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.958, -7.141, 0.004, 0.072 4.478, 0.998, 0.025, -0.3, 3.1s ID 40-64: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.535, -6.121, 0.211, 0.202 ID 41-65: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.573, -6.837, 0.029, 0.062 ID 42-66: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.604, -6.842, 0.024, 0.092 ID 43-67: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.922, -7.025, 0.057, 0.083 6.589, 0.995, 0.053, -1.2, 5.1s ID 44-68: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.595, -6.682, 0.102, 0.094 ID 45-69: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.913, -7.010, 0.063, 0.151 52.490, 0.705, 3.393, -20.6, 8.9s ID 46-70: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.575, -6.839, 0.021, 0.092 ID 47-71: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.568, -6.596, 0.111, 0.081 ID 48-72: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.607, -6.595, 0.110, 0.082 ID 49-73: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.936, -7.082, 0.036, 0.499 4.484, 0.998, 0.025, -0.3, 3.5s ID 50-76: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.960, -7.142, 0.004, 0.087 4.478, 0.998, 0.025, -0.3, 3.2s ID 51-77: * 54 11 148 R-3 4.15 18f 18f 18f , vol=618.7 ų 0.924, -7.024, 0.051, 0.084 5.431, 0.997, 0.036, -0.7, 4.1s Metrics: Wr=4.4734, R2=0.9979, Chi2=0.0246, score=-0.2975, accepted=True, E=-7.1415, dE=0.0004 Early stop: excellent solution found. Final refinement results: Wr=4.4734, R2=0.9979, Chi2=0.0246 Best structure saved to 0510/cifs/Match_FOV_148.cif Accepted solution: spg=148, Wr=4.4734, R2=0.9979, Chi2=0.0246, score=-0.2975, E=-7.1415, dE=0.0004, Good fit found early: spg=148, R2=0.9979, Chi2=0.0246, dE_global=0.0004. Stopping search after pair 1/9 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 38.1s 2) Structure inference: 28m 44.9s Total: 39m 23.0s Best solution: spg=148, Wr=4.4734, R2=0.9979, Chi2=0.0246, score=-0.2975, E=-7.1415, dE=0.0004, Return best result in spg=148. Best inferred-SG score observed: -0.2975