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Fe3Mg3O8_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaFe3Mg3O8
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9982
Chi20.0294
Rwp/Wr4.0611
Statusaccepted
Valid Structures25
Candidates60
Total Time50m 23.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs33
Refined Structures14
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 148/160: spg=63 | Found 39 cell(s): vol=306.4–1339.3 ų Phase 1 — rank 149/160: spg=36 | Found 39 cell(s): vol=306.4–1339.3 ų Phase 1 — rank 150/160: spg=56 | Found 47 cell(s): vol=306.4–1339.3 ų Phase 1 — rank 151/160: spg=61 | Found 43 cell(s): vol=609.4–1339.3 ų Phase 1 — rank 152/160: spg=41 | Found 30 cell(s): vol=609.4–1339.3 ų Phase 1 — rank 153/160: spg=64 | Found 30 cell(s): vol=609.4–1339.3 ų Phase 1 — rank 154/160: spg=58 | Found 68 cell(s): vol=282.2–1339.3 ų Phase 1 — rank 155/160: spg=34 | Found 68 cell(s): vol=282.2–1339.3 ų Phase 1 — rank 156/160: spg=62 | Found 61 cell(s): vol=282.2–1339.3 ų Phase 1 — rank 157/160: spg=33 | Found 61 cell(s): vol=282.2–1339.3 ų Phase 1 — rank 158/160: spg=48 | Found 52 cell(s): vol=306.4–1339.3 ų Phase 1 — rank 159/160: spg=57 | Found 52 cell(s): vol=306.4–1339.3 ų Phase 1 — rank 160/160: spg=29 | Found 52 cell(s): vol=306.4–1339.3 ų Phase 2: ranked 33 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 153.2–1339.3 ų | Total candidates: 60 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 2 166 458.5 0.0007 94 2 0.046 5.990 14.752 2 1 146 458.5 0.0007 124 2 0.052 5.990 14.752 3 1 58 306.4 0.0025 66 6 0.077 5.992 6.026 8.485 4 2 25 153.2 0.0090 56 5 0.078 8.485 6.028 2.996 5 1 58 306.4 0.0025 78 6 0.083 8.485 5.992 6.026 6 1 58 306.4 0.0025 78 6 0.083 5.992 8.485 6.026 7 2 25 153.2 0.0090 168 5 0.135 8.485 2.996 6.028 8 2 25 153.2 0.0090 224 5 0.156 6.028 2.996 8.485 9 2 25 216.4 0.0077 112 12 0.180 8.520 5.988 4.242 10 2 25 216.4 0.0077 140 12 0.202 8.520 4.242 5.988 11 2 25 216.4 0.0077 224 12 0.255 5.988 4.242 8.520 12 1 58 282.2 0.0311 114 19 0.450 5.186 14.753 3.689 13 1 58 282.2 0.0311 114 19 0.450 14.753 5.186 3.689 14 2 63 1225.6 0.0073 392 12 0.787 12.053 5.992 16.969 15 2 63 1225.6 0.0073 420 12 0.815 5.992 12.053 16.969 16 2 63 1225.6 0.0073 464 12 0.856 16.969 5.992 12.053 17 2 63 1225.6 0.0073 508 12 0.896 5.992 16.969 12.053 18 2 63 1225.6 0.0073 634 12 1.001 12.053 16.969 5.992 19 2 63 1230.5 0.0041 616 22 1.047 17.093 11.974 6.012 20 2 63 1310.1 0.0116 354 18 1.125 8.485 6.034 25.590 21 2 63 970.4 0.0160 500 20 1.373 17.811 6.402 8.510 22 2 63 1307.2 0.0631 348 8 1.508 9.069 5.992 24.052 23 2 63 1307.2 0.0631 364 8 1.542 5.992 9.069 24.052 24 2 63 1339.3 0.0695 384 9 1.757 9.834 7.557 18.020 25 2 63 1339.3 0.0695 392 9 1.775 7.557 9.834 18.020 26 2 63 1307.2 0.0631 618 8 2.009 24.052 5.992 9.069 27 2 63 1339.3 0.0695 546 9 2.095 18.020 7.557 9.834 28 2 63 1307.2 0.0631 694 8 2.129 5.992 24.052 9.069 29 2 63 1307.2 0.0631 706 8 2.148 24.052 9.069 5.992 30 2 63 1339.3 0.0695 590 9 2.178 7.557 18.020 9.834 31 2 63 1339.3 0.0695 590 9 2.178 18.020 9.834 7.557 32 2 63 1307.2 0.0631 766 8 2.237 9.069 24.052 5.992 33 2 63 1339.3 0.0695 626 9 2.243 9.834 18.020 7.557 [Pair 1/33] vol=458.5 ų, spg=166, dims= 5.990 14.752: 2 WP choices. WP #1: spg=166, count=4, dof=4, n_wps=5, wyckoff=[['9e'], ['6c', '3b'], ['18h', '6c']] ID 1-4: * 42 6 166 R-3m 4.00 9e 6c 3b 18h 6c , vol=458.5 ų 0.728, -5.422, 0.219, 0.437 66.923, 0.512, 7.983, -27.6, 31.6s [best-energy-ok] ID 2-5: * 42 6 166 R-3m 4.00 9e 6c 3b 18h 6c , vol=458.5 ų 0.379, -4.048, 0.167, 0.079 ID 3-11: * 42 6 166 R-3m 4.00 9e 6c 3b 18h 6c , vol=458.5 ų 0.683, -6.012, 0.071, 0.093 ID 4-14: * 42 6 166 R-3m 4.00 9e 6c 3b 18h 6c , vol=458.5 ų 0.679, -5.257, 0.110, 0.071 ID 5-22: * 42 6 166 R-3m 4.00 9e 6c 3b 18h 6c , vol=458.5 ų 0.751, -5.428, 0.203, 0.059 ID 6-27: * 42 6 166 R-3m 4.00 9e 6c 3b 18h 6c , vol=458.5 ų 0.834, -6.334, 0.014, 0.099 58.746, 0.624, 6.152, -23.8, 4.0s [best-energy-ok] ID 7-29: * 42 6 166 R-3m 4.00 9e 6c 3b 18h 6c , vol=458.5 ų 0.431, -2.323, 0.055, 0.188 ID 8-30: * 42 6 166 R-3m 4.00 9e 6c 3b 18h 6c , vol=458.5 ų 0.753, -5.428, 0.202, 0.092 ID 9-31: * 42 6 166 R-3m 4.00 9e 6c 3b 18h 6c , vol=458.5 ų 0.835, -6.335, 0.014, 0.025 58.596, 0.626, 6.120, -23.7, 3.5s [best-energy-ok] ID 10-36: * 42 6 166 R-3m 4.00 9e 6c 3b 18h 6c , vol=458.5 ų 0.685, -6.012, 0.071, 0.034 ID 11-38: * 42 6 166 R-3m 4.00 9e 6c 3b 18h 6c , vol=458.5 ų 0.752, -5.427, 0.203, 0.178 ID 12-40: * 42 6 166 R-3m 4.00 9e 6c 3b 18h 6c , vol=458.5 ų 0.459, -2.350, 0.064, 0.070 Metrics: Wr=58.5956, R2=0.6262, Chi2=6.1202, score=-23.7229, accepted=False, E=-6.3345, dE=0.0000 Final refinement results: Wr=58.5956, R2=0.6262, Chi2=6.1202 Best structure saved to 0510/cifs/Match_Fe3Mg3O8_166.cif WP #2: spg=166, count=4, dof=4, n_wps=5, wyckoff=[['6c', '3b'], ['9e'], ['18h', '6c']] ID 13-11: * 42 6 166 R-3m 4.00 6c 3b 9e 18h 6c , vol=458.5 ų 0.895, -5.936, 0.050, 0.076 24.409, 0.935, 1.062, -8.6, 4.7s ID 14-12: * 42 6 166 R-3m 4.00 6c 3b 9e 18h 6c , vol=458.5 ų 0.526, -3.397, 0.169, 0.219 ID 15-13: * 42 6 166 R-3m 4.00 6c 3b 9e 18h 6c , vol=458.5 ų 0.899, -4.776, 0.147, 0.070 29.328, 0.906, 1.533, -10.7, 3.0s ID 16-14: * 42 6 166 R-3m 4.00 6c 3b 9e 18h 6c , vol=458.5 ų 0.868, -5.016, 0.141, 0.098 17.656, 0.966, 0.556, -5.7, 4.7s ID 17-15: * 42 6 166 R-3m 4.00 6c 3b 9e 18h 6c , vol=458.5 ų 0.939, -6.298, 0.001, 0.177 4.061, 0.998, 0.029, -0.1, 3.7s [best-energy-ok] ID 18-22: * 42 6 166 R-3m 4.00 6c 3b 9e 18h 6c , vol=458.5 ų 0.881, -5.331, 0.248, 0.089 26.302, 0.925, 1.233, -9.4, 40.7s ID 19-27: * 42 6 166 R-3m 4.00 6c 3b 9e 18h 6c , vol=458.5 ų 0.939, -6.298, 0.001, 0.100 4.063, 0.998, 0.029, -0.1, 3.9s ID 20-30: * 42 6 166 R-3m 4.00 6c 3b 9e 18h 6c , vol=458.5 ų 0.877, -5.331, 0.253, 0.079 14.058, 0.978, 0.352, -4.2, 41.0s ID 21-31: * 42 6 166 R-3m 4.00 6c 3b 9e 18h 6c , vol=458.5 ų 0.940, -6.298, 0.001, 0.098 4.061, 0.998, 0.029, -0.1, 3.4s [best-energy-ok] ID 22-36: * 42 6 166 R-3m 4.00 6c 3b 9e 18h 6c , vol=458.5 ų 0.897, -5.936, 0.051, 0.085 25.341, 0.930, 1.145, -9.0, 4.0s ID 23-38: * 42 6 166 R-3m 4.00 6c 3b 9e 18h 6c , vol=458.5 ų 0.880, -5.331, 0.249, 0.073 22.111, 0.947, 0.871, -7.6, 39.7s ID 24-39: * 42 6 166 R-3m 4.00 6c 3b 9e 18h 6c , vol=458.5 ų 0.940, -6.298, 0.001, 0.052 4.062, 0.998, 0.029, -0.1, 3.6s ID 25-40: * 42 6 166 R-3m 4.00 6c 3b 9e 18h 6c , vol=458.5 ų 0.526, -3.397, 0.165, 0.088 Metrics: Wr=4.0611, R2=0.9982, Chi2=0.0294, score=-0.1330, accepted=True, E=-6.2979, dE=0.0366 Early stop: excellent solution found. Final refinement results: Wr=4.0611, R2=0.9982, Chi2=0.0294 Best structure saved to 0510/cifs/Match_Fe3Mg3O8_166.cif Accepted solution: spg=166, Wr=4.0611, R2=0.9982, Chi2=0.0294, score=-0.1330, E=-6.2979, dE=0.0366, Good fit found early: spg=166, R2=0.9982, Chi2=0.0294, dE_global=0.0366. Stopping search after pair 1/33 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 10.1s 2) Structure inference: 42m 13.1s Total: 50m 23.1s Best solution: spg=166, Wr=4.0611, R2=0.9982, Chi2=0.0294, score=-0.1330, E=-6.2979, dE=0.0366, Return best result in spg=166. Best inferred-SG score observed: -0.1330