Back to search page
C4Cd3MgO12_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
FormulaC4Cd3MgO12
Crystal Systemtrigonal
Input SG148
Solved SG148
R20.9971
Chi20.0381
Rwp/Wr5.248
Statusaccepted
Valid Structures45
Candidates14
Total Time57m 19.4s
Search Details
Phase 1 SGs77
Phase 2 Pairs10
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 61/77: spg=29 | Found 11 cell(s): vol=866.6–1412.5 ų Phase 1 — rank 62/77: spg=54 | Found 7 cell(s): vol=1271.3–1412.5 ų Phase 1 — rank 63/77: spg=19 | Found 4 cell(s): vol=1161.1–1412.5 ų Phase 1 — rank 64/77: spg=58 | Found 12 cell(s): vol=1161.1–1412.5 ų Phase 1 — rank 65/77: spg=34 | Found 12 cell(s): vol=1161.1–1412.5 ų Phase 1 — rank 66/77: spg=56 | Found 2 cell(s): vol=1412.5 ų Phase 1 — rank 67/77: spg=60 | Found 2 cell(s): vol=1412.5–1412.5 ų Phase 1 — rank 68/77: spg=71 | Found 6 cell(s): vol=1379.1–1379.1 ų Phase 1 — rank 69/77: spg=48 | Found 6 cell(s): vol=1379.1–1379.1 ų Phase 1 — rank 70/77: spg=44 | Found 6 cell(s): vol=1379.1–1379.1 ų Phase 1 — rank 71/77: spg=24 | Found 1 cell(s): vol=1379.1 ų Phase 1 — rank 72/77: spg=23 | Found 1 cell(s): vol=1379.1 ų Phase 1 — rank 73/77: spg=61 | Found 3 cell(s): vol=1412.5–1412.5 ų Phase 1 — rank 74/77: spg=52 | Found 1 cell(s): vol=1412.5 ų Phase 1 — rank 75/77: spg=62 | Found 6 cell(s): vol=1161.1–1412.5 ų Phase 1 — rank 76/77: spg=33 | Found 6 cell(s): vol=1161.1–1412.5 ų Phase 1 — rank 77/77: spg=20 | Found 1 cell(s): vol=1400.1 ų Phase 2: ranked 10 (cell, SPG) pair(s) from 77 seed SPG candidates. Volume range: 434.6–684.1 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 2 166 684.1 0.0011 208 2 0.033 4.941 32.356 2 2 148 684.1 0.0011 256 2 0.037 4.941 32.356 3 3 155 684.1 0.0011 256 2 0.037 4.941 32.356 4 1 146 684.1 0.0011 304 2 0.040 4.941 32.356 5 1 47 434.6 0.0621 195 18 0.329 4.279 32.339 3.141 6 1 47 434.6 0.0621 195 18 0.329 32.339 4.279 3.141 7 1 47 434.6 0.0621 195 18 0.329 4.279 3.141 32.339 8 1 47 434.6 0.0621 195 18 0.329 3.141 4.279 32.339 9 1 47 434.6 0.0621 195 18 0.329 3.141 32.339 4.279 10 1 47 434.6 0.0621 195 18 0.329 32.339 3.141 4.279 [Pair 1/10] vol=684.1 ų, spg=166, dims= 4.941 32.356: 2 WP choices. WP #1: spg=166, count=1, dof=7, n_wps=7, wyckoff=[['6c', '6c'], ['6c', '3b'], ['3a'], ['18h', '18h']] ID 1-8: * 60 9 166 R-3m 4.38 6c 6c 6c 3b 3a 18h 18h , vol=684.1 ų 0.440, -5.649, 0.088, 0.094 ID 2-22: * 60 9 166 R-3m 4.38 6c 6c 6c 3b 3a 18h 18h , vol=684.1 ų 0.393, -6.091, 0.159, 0.099 ID 3-30: * 60 9 166 R-3m 4.38 6c 6c 6c 3b 3a 18h 18h , vol=684.1 ų 0.633, -4.973, 0.004, 0.092 ID 4-33: * 60 9 166 R-3m 4.38 6c 6c 6c 3b 3a 18h 18h , vol=684.1 ų 0.967, -4.809, 0.031, 0.072 16.712, 0.971, 0.387, -5.3, 11.2s ID 5-37: * 60 9 166 R-3m 4.38 6c 6c 6c 3b 3a 18h 18h , vol=684.1 ų 0.586, -4.252, 0.091, 0.071 ID 6-48: * 60 9 166 R-3m 4.38 6c 6c 6c 3b 3a 18h 18h , vol=684.1 ų 0.768, -5.203, 0.002, 0.225 ID 7-65: * 60 9 166 R-3m 4.38 6c 6c 6c 3b 3a 18h 18h , vol=684.1 ų 0.503, -4.357, 0.087, 0.090 ID 8-104: * 60 9 166 R-3m 4.38 6c 6c 6c 3b 3a 18h 18h , vol=684.1 ų 0.497, -4.528, 0.091, 0.280 ID 9-125: * 60 9 166 R-3m 4.38 6c 6c 6c 3b 3a 18h 18h , vol=684.1 ų 0.484, -4.244, 0.031, 0.087 ID 10-127: * 60 9 166 R-3m 4.38 6c 6c 6c 3b 3a 18h 18h , vol=684.1 ų 0.395, -4.695, 0.117, 0.100 ID 11-128: * 60 9 166 R-3m 4.38 6c 6c 6c 3b 3a 18h 18h , vol=684.1 ų 0.912, -5.844, 0.140, 0.094 22.417, 0.948, 0.696, -7.7, 38.3s ID 12-152: * 60 9 166 R-3m 4.38 6c 6c 6c 3b 3a 18h 18h , vol=684.1 ų 0.377, -5.893, 0.062, 0.085 ID 13-159: * 60 9 166 R-3m 4.38 6c 6c 6c 3b 3a 18h 18h , vol=684.1 ų 0.525, -4.886, 0.005, 0.079 ID 14-163: * 60 9 166 R-3m 4.38 6c 6c 6c 3b 3a 18h 18h , vol=684.1 ų 0.444, -3.904, 0.139, 0.193 ID 15-166: * 60 9 166 R-3m 4.38 6c 6c 6c 3b 3a 18h 18h , vol=684.1 ų 0.665, -4.849, 0.006, 0.086 WP #2: spg=166, count=1, dof=3, n_wps=6, wyckoff=[['9d', '3a'], ['9e'], ['3b'], ['18h', '18g']] [Pair 2/10] vol=684.1 ų, spg=148, dims= 4.941 32.356: 2 WP choices. WP #1: spg=148, count=2, dof=9, n_wps=7, wyckoff=[['6c', '6c'], ['6c', '3a'], ['3b'], ['18f', '18f']] ID 16-5: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.369, -6.180, 0.085, 0.085 ID 17-8: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.514, -5.048, 0.000, 0.067 ID 18-10: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.371, -4.885, 0.029, 0.088 ID 19-24: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.686, -3.314, 0.138, 0.026 ID 20-26: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.710, -3.906, 0.021, 0.099 ID 21-31: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.551, -4.449, 0.019, 0.088 ID 22-37: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.507, -6.133, 0.098, 0.074 ID 23-46: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.465, -6.250, 0.007, 0.087 ID 24-48: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.629, -3.280, 0.094, 0.134 ID 25-51: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.457, -6.119, 0.079, 0.098 ID 26-53: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.769, -5.267, 0.014, 0.066 ID 27-58: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.467, -4.656, 0.055, 0.079 ID 28-59: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.658, -4.251, 0.106, 0.049 ID 29-62: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.589, -5.002, 0.031, 0.166 ID 30-73: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.472, -4.563, 0.041, 0.092 ID 31-78: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.788, -6.334, 0.076, 0.065 60.834, 0.615, 5.124, -24.4, 10.3s [best-energy-ok] ID 32-89: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.643, -5.978, 0.096, 0.091 ID 33-96: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.426, -5.173, 0.027, 0.256 ID 34-100: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.527, -3.259, 0.002, 0.254 ID 35-109: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.511, -6.474, 0.036, 0.098 ID 36-116: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.414, -4.879, 0.007, 0.163 ID 37-121: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.399, -5.114, 0.012, 0.074 ID 38-124: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.985, -6.549, 0.002, 0.081 8.480, 0.993, 0.100, -1.9, 3.1s [best-energy-ok] ID 39-126: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.569, -5.021, 0.034, 0.092 ID 40-131: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.484, -4.662, 0.114, 0.374 ID 41-140: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.982, -6.536, 0.000, 0.085 5.248, 0.997, 0.038, -0.6, 4.7s [best-energy-ok] ID 42-154: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.844, -6.189, 0.087, 0.067 52.978, 0.708, 3.886, -20.9, 22.5s ID 43-163: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.704, -5.166, 0.061, 0.244 ID 44-165: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.549, -3.917, 0.101, 0.090 ID 45-172: * 60 11 148 R-3 4.38 6c 6c 6c 3a 3b 18f 18f , vol=684.1 ų 0.515, -6.483, 0.034, 0.089 Metrics: Wr=5.2480, R2=0.9971, Chi2=0.0381, score=-0.6111, accepted=True, E=-6.5363, dE=0.0125 Early stop: excellent solution found. Final refinement results: Wr=5.2480, R2=0.9971, Chi2=0.0381 Best structure saved to 0510/cifs/Match_C4Cd3MgO12_148.cif Accepted solution: spg=148, Wr=5.2480, R2=0.9971, Chi2=0.0381, score=-0.6111, E=-6.5363, dE=0.0125, Good fit found early: spg=148, R2=0.9971, Chi2=0.0381, dE_global=0.0125. Stopping search after pair 2/10 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 53.4s 2) Structure inference: 51m 26.0s Total: 57m 19.4s Best solution: spg=148, Wr=5.2480, R2=0.9971, Chi2=0.0381, score=-0.6111, E=-6.5363, dE=0.0125, Return best result in spg=148. Best inferred-SG score observed: -0.6111