Back to search page
Ce2F4Se_166
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
FormulaCe2F4Se
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9985
Chi20.0224
Rwp/Wr3.7801
Statusaccepted
Valid Structures22
Candidates8
Total Time21m 22.7s
Search Details
Phase 1 SGs94
Phase 2 Pairs8
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 49/94: spg=144 | Found 4 cell(s): vol=346.1–1384.4 ų Phase 1 — rank 50/94: spg=143 | Found 4 cell(s): vol=346.1–1384.4 ų Phase 1 — rank 51/94: spg=165 | Found 2 cell(s): vol=1384.1–1384.4 ų Phase 1 — rank 52/94: spg=158 | Found 2 cell(s): vol=1384.1–1384.4 ų Phase 1 — rank 53/94: spg=96 | Found 5 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 54/94: spg=92 | Found 5 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 55/94: spg=136 | Found 3 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 56/94: spg=118 | Found 3 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 57/94: spg=102 | Found 3 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 58/94: spg=135 | Found 1 cell(s): vol=1191.7 ų Phase 1 — rank 59/94: spg=106 | Found 1 cell(s): vol=1191.7 ų Phase 1 — rank 60/94: spg=128 | Found 1 cell(s): vol=1191.7 ų Phase 1 — rank 61/94: spg=104 | Found 1 cell(s): vol=1191.7 ų Phase 1 — rank 62/94: spg=94 | Found 5 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 63/94: spg=90 | Found 5 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 64/94: spg=127 | Found 3 cell(s): vol=1191.7–1498.3 ų Phase 1 — rank 65/94: spg=117 | Found 3 cell(s): vol=1191.7–1498.3 ų Phase 1 — rank 66/94: spg=100 | Found 3 cell(s): vol=1191.7–1498.3 ų Phase 1 — rank 67/94: spg=114 | Found 1 cell(s): vol=1191.7 ų Phase 1 — rank 68/94: spg=113 | Found 1 cell(s): vol=1191.7 ų Phase 1 — rank 69/94: spg=124 | Found 1 cell(s): vol=1191.7 ų Phase 1 — rank 70/94: spg=103 | Found 1 cell(s): vol=1191.7 ų Phase 1 — rank 71/94: spg=123 | Found 6 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 72/94: spg=115 | Found 6 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 73/94: spg=111 | Found 6 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 74/94: spg=99 | Found 6 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 75/94: spg=89 | Found 6 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 76/94: spg=83 | Found 6 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 77/94: spg=81 | Found 6 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 78/94: spg=75 | Found 6 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 79/94: spg=95 | Found 6 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 80/94: spg=93 | Found 6 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 81/94: spg=91 | Found 6 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 82/94: spg=84 | Found 6 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 83/94: spg=78 | Found 6 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 84/94: spg=77 | Found 6 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 85/94: spg=76 | Found 6 cell(s): vol=808.4–1498.3 ų Phase 1 — rank 86/94: spg=132 | Found 2 cell(s): vol=1191.7–1498.3 ų Phase 1 — rank 87/94: spg=116 | Found 2 cell(s): vol=1191.7–1498.3 ų Phase 1 — rank 88/94: spg=101 | Found 2 cell(s): vol=1191.7–1498.3 ų Phase 1 — rank 89/94: spg=131 | Found 1 cell(s): vol=1191.7 ų Phase 1 — rank 90/94: spg=112 | Found 1 cell(s): vol=1191.7 ų Phase 1 — rank 91/94: spg=105 | Found 1 cell(s): vol=1191.7 ų Phase 1 — rank 92/94: spg=129 | Found 1 cell(s): vol=1113.9 ų Phase 1 — rank 93/94: spg=86 | Found 1 cell(s): vol=1113.9 ų Phase 1 — rank 94/94: spg=85 | Found 1 cell(s): vol=1113.9 ų Phase 2: ranked 8 (cell, SPG) pair(s) from 94 seed SPG candidates. Volume range: 346.1–1384.4 ų | Total candidates: 8 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 1 166 346.1 0.0011 69 2 0.037 4.159 23.102 2 1 189 346.1 0.0009 24 9 0.038 4.159 23.102 3 1 174 346.1 0.0009 48 9 0.053 4.159 23.102 4 1 160 346.1 0.0011 161 2 0.057 4.159 23.102 5 1 166 1384.4 0.0009 185 14 0.257 8.319 23.102 6 1 160 1384.4 0.0009 416 14 0.385 8.319 23.102 7 1 114 1191.7 0.0231 266 19 1.200 17.234 4.012 8 1 86 1113.9 0.0418 217 25 1.515 12.236 7.440 [Pair 1/8] vol=346.1 ų, spg=166, dims= 4.159 23.102: 1 WP choices. WP #1: spg=166, count=1, dof=3, n_wps=4, wyckoff=[['6c'], ['6c', '6c'], ['3b']] ID 1-8: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.589, -5.423, 0.142, 0.095 ID 2-10: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.469, -5.575, 0.259, 0.022 ID 3-15: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.602, -6.520, 0.005, 0.095 ID 4-22: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.598, -6.521, 0.005, 0.070 ID 5-26: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.585, -5.712, 0.066, 0.133 ID 6-31: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.629, -5.784, 0.079, 0.070 ID 7-35: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.983, -6.751, 0.001, 0.058 4.035, 0.998, 0.025, -0.1, 11.1s [best-energy-ok] ID 8-37: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.896, -5.858, 0.067, 0.333 13.899, 0.980, 0.302, -4.2, 16.3s ID 9-38: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.598, -6.521, 0.005, 0.077 ID 10-40: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.589, -5.423, 0.142, 0.095 ID 11-41: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.770, -5.061, 0.039, 0.088 ID 12-43: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.983, -6.751, 0.002, 0.094 3.782, 0.999, 0.022, -0.0, 2.7s [best-energy-ok] ID 13-45: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.984, -6.750, 0.001, 0.122 3.780, 0.999, 0.022, -0.0, 2.7s [best-energy-ok] ID 14-46: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.915, -5.786, 0.071, 0.083 13.103, 0.982, 0.269, -3.8, 14.6s ID 15-47: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.595, -6.521, 0.001, 0.041 ID 16-51: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.983, -6.751, 0.001, 0.087 3.782, 0.999, 0.022, -0.0, 2.5s ID 17-53: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.588, -5.423, 0.145, 0.021 ID 18-55: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.470, -5.575, 0.259, 0.044 ID 19-59: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.983, -6.750, 0.000, 0.084 3.867, 0.998, 0.023, -0.1, 2.3s ID 20-60: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.984, -6.750, 0.001, 0.088 3.784, 0.999, 0.022, -0.0, 2.3s ID 21-62: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.881, -5.724, 0.089, 0.162 14.266, 0.979, 0.319, -4.3, 15.9s ID 22-64: * 21 5 166 R-3m 6.26 6c 6c 6c 3b , vol=346.1 ų 0.675, -6.281, 0.121, 0.333 Metrics: Wr=3.7801, R2=0.9985, Chi2=0.0224, score=-0.0187, accepted=True, E=-6.7500, dE=0.0007 Early stop: excellent solution found. Final refinement results: Wr=3.7801, R2=0.9985, Chi2=0.0224 Best structure saved to 0510/cifs/Match_Ce2F4Se_166.cif Accepted solution: spg=166, Wr=3.7801, R2=0.9985, Chi2=0.0224, score=-0.0187, E=-6.7500, dE=0.0007, Good fit found early: spg=166, R2=0.9985, Chi2=0.0224, dE_global=0.0007. Stopping search after pair 1/8 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 05.4s 2) Structure inference: 19m 17.3s Total: 21m 22.7s Best solution: spg=166, Wr=3.7801, R2=0.9985, Chi2=0.0224, score=-0.0187, E=-6.7500, dE=0.0007, Return best result in spg=166. Best inferred-SG score observed: -0.0187