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LiMg2_15
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLiMg2
Crystal Systemmonoclinic
Input SG15
Solved SG15
R20.9972
Chi20.0891
Rwp/Wr4.9614
Statusaccepted
Valid Structures22
Candidates77
Total Time27m 36.3s
Search Details
Phase 1 SGs34
Phase 2 Pairs39
Refined Structures22
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 20/34: spg=57 | Found 3 cell(s): vol=916.6–995.2 ų Phase 1 — rank 21/34: spg=29 | Found 3 cell(s): vol=916.6–995.2 ų Phase 1 — rank 22/34: spg=15 | Found 2 cell(s): vol=262.7–525.3 ų Phase 1 — rank 23/34: spg=9 | Found 2 cell(s): vol=262.7–525.3 ų Phase 1 — rank 24/34: spg=12 | Found 5 cell(s): vol=262.7–1181.2 ų Phase 1 — rank 25/34: spg=8 | Found 5 cell(s): vol=262.7–1181.2 ų Phase 1 — rank 26/34: spg=5 | Found 5 cell(s): vol=262.7–1181.2 ų Phase 1 — rank 27/34: spg=14 | Found 12 cell(s): vol=262.7–986.6 ų Phase 1 — rank 28/34: spg=13 | Found 12 cell(s): vol=262.7–986.6 ų Phase 1 — rank 29/34: spg=7 | Found 12 cell(s): vol=262.7–986.6 ų Phase 1 — rank 30/34: spg=11 | Found 6 cell(s): vol=262.7–986.6 ų Phase 1 — rank 31/34: spg=10 | Found 6 cell(s): vol=262.7–986.6 ų Phase 1 — rank 32/34: spg=6 | Found 6 cell(s): vol=262.7–986.6 ų Phase 1 — rank 33/34: spg=4 | Found 6 cell(s): vol=262.7–986.6 ų Phase 1 — rank 34/34: spg=3 | Found 6 cell(s): vol=262.7–986.6 ų Phase 2: ranked 39 (cell, SPG) pair(s) from 34 seed SPG candidates. Volume range: 262.7–1181.2 ų | Total candidates: 77 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 4 15 262.7 0.0003 72 5 0.018 9.257 5.516 5.904 60.610 2 2 8 262.7 0.0003 150 8 0.033 9.257 5.516 5.904 60.610 3 7 12 262.7 0.0003 183 8 0.036 9.257 5.516 5.904 60.610 4 1 11 262.7 0.0037 84 22 0.102 9.254 5.523 5.897 60.650 5 2 14 262.7 0.0037 95 22 0.109 9.254 5.523 5.897 60.650 6 2 14 262.7 0.0037 95 22 0.109 5.897 5.523 9.254 60.650 7 1 9 525.3 0.0040 150 6 0.111 9.254 5.523 11.794 60.650 8 1 3 262.7 0.0037 105 22 0.114 9.254 5.523 5.897 60.650 9 1 7 262.7 0.0037 114 22 0.119 9.254 5.523 5.897 60.650 10 1 7 262.7 0.0037 114 22 0.119 5.897 5.523 9.254 60.650 11 1 4 262.7 0.0037 114 22 0.119 9.254 5.523 5.897 60.650 12 4 13 262.7 0.0037 172 22 0.146 9.254 5.523 5.897 60.650 13 4 13 262.7 0.0037 172 22 0.146 5.897 5.523 9.254 60.650 14 5 15 525.3 0.0040 295 6 0.155 9.254 5.523 11.794 60.650 15 1 8 525.3 0.0039 240 8 0.156 9.254 5.523 11.794 60.650 16 2 5 525.3 0.0039 285 8 0.170 9.254 5.523 11.794 60.650 17 6 10 262.7 0.0037 444 22 0.235 9.254 5.523 5.897 60.650 18 3 6 262.7 0.0037 486 22 0.246 9.254 5.523 5.897 60.650 19 7 12 525.3 0.0039 650 8 0.257 9.254 5.523 11.794 60.650 20 1 51 635.6 0.0181 145 22 0.395 2.758 16.887 13.645 21 1 5 639.0 0.0334 189 10 0.399 6.040 11.608 9.578 72.090 22 2 51 702.6 0.0074 301 25 0.444 14.342 3.341 14.661 23 1 12 1181.2 0.0154 218 12 0.466 8.120 18.164 8.601 68.620 24 2 62 702.6 0.0085 429 17 0.467 14.342 3.341 14.661 25 1 12 1030.1 0.0148 284 11 0.470 23.527 5.428 10.969 47.340 26 1 51 837.4 0.0158 172 28 0.525 16.193 3.128 16.531 27 1 51 1067.7 0.0071 289 25 0.527 3.119 13.886 24.656 28 1 51 982.2 0.0101 226 27 0.536 2.977 26.147 12.619 29 1 51 1067.7 0.0071 319 25 0.554 13.886 3.119 24.656 30 1 55 982.2 0.0147 276 18 0.566 26.147 12.619 2.977 31 1 55 982.2 0.0147 276 18 0.566 12.619 26.147 2.977 32 1 51 982.2 0.0113 298 22 0.583 26.147 2.977 12.619 33 1 51 658.2 0.0250 226 24 0.596 7.722 3.020 28.221 34 1 62 1067.7 0.0077 444 20 0.609 13.886 3.119 24.656 35 1 51 982.2 0.0135 326 23 0.669 12.619 2.977 26.147 36 1 51 987.0 0.0159 287 27 0.726 2.990 12.731 25.932 37 1 62 982.2 0.0148 456 20 0.767 12.619 2.977 26.147 38 1 51 995.2 0.0178 305 26 0.772 27.523 2.978 12.142 39 1 51 995.2 0.0195 305 26 0.800 2.978 12.142 27.523 [Pair 1/39] vol=262.7 ų, spg=15, dims= 9.257 5.516 5.904 60.610: 4 WP choices. WP #1: spg=15, count=32, dof=4, n_wps=2, wyckoff=[['4e'], ['8f']] ID 1-1: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.748, -1.652, 0.003, 0.079 72.781, 0.402, 19.180, -32.3, 13.7s [best-energy-ok] ID 2-2: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.763, -1.688, 0.001, 0.219 54.163, 0.669, 10.622, -22.8, 2.9s [best-energy-ok] ID 3-3: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.743, -1.737, 0.003, 0.083 4.962, 0.997, 0.089, -0.5, 5.5s [best-energy-ok] ID 4-4: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.745, -1.736, 0.003, 0.056 4.962, 0.997, 0.089, -0.5, 5.9s ID 5-5: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.731, -1.702, 0.000, 0.081 60.701, 0.584, 13.341, -26.1, 2.0s ID 6-6: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.741, -1.736, 0.002, 0.061 4.962, 0.997, 0.089, -0.5, 5.2s ID 7-7: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.744, -1.733, 0.002, 0.202 4.962, 0.997, 0.089, -0.5, 4.7s ID 8-9: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.742, -1.736, 0.002, 0.068 4.962, 0.997, 0.089, -0.5, 5.0s ID 9-10: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.744, -1.736, 0.003, 0.095 4.962, 0.997, 0.089, -0.5, 4.8s ID 10-11: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.785, -1.624, 0.007, 0.405 70.991, 0.431, 18.248, -31.4, 5.9s ID 11-12: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.771, -1.654, 0.003, 0.078 68.985, 0.463, 17.231, -30.3, 5.0s ID 12-13: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.743, -1.737, 0.003, 0.070 4.961, 0.997, 0.089, -0.5, 4.8s [best-energy-ok] ID 13-14: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.781, -1.654, 0.003, 0.064 74.308, 0.377, 19.993, -33.2, 4.2s ID 14-15: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.746, -1.734, 0.003, 0.090 5.118, 0.997, 0.095, -0.6, 7.1s ID 15-16: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.744, -1.737, 0.003, 0.053 4.961, 0.997, 0.089, -0.5, 5.1s [best-energy-ok] ID 16-17: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.771, -1.655, 0.003, 0.056 71.688, 0.420, 18.608, -31.8, 4.2s ID 17-18: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.754, -1.654, 0.003, 0.054 66.496, 0.501, 16.010, -29.0, 4.5s ID 18-19: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.745, -1.736, 0.003, 0.088 4.962, 0.997, 0.089, -0.5, 5.2s ID 19-21: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.744, -1.737, 0.003, 0.067 4.962, 0.997, 0.089, -0.5, 5.1s ID 20-22: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.743, -1.733, 0.002, 0.078 4.962, 0.997, 0.089, -0.5, 5.1s ID 21-23: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.743, -1.737, 0.003, 0.054 4.961, 0.997, 0.089, -0.5, 5.3s ID 22-24: * 12 8 15 C2/c 1.40 4e 8f , vol=262.7 ų 0.731, -1.703, 0.001, 0.076 60.374, 0.589, 13.198, -25.9, 2.8s Metrics: Wr=4.9614, R2=0.9972, Chi2=0.0891, score=-0.5066, accepted=True, E=-1.7371, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=4.9614, R2=0.9972, Chi2=0.0891 Best structure saved to 0518/cifs/Match_LiMg2_15.cif Accepted solution: spg=15, Wr=4.9614, R2=0.9972, Chi2=0.0891, score=-0.5066, E=-1.7371, dE=0.0002, Good fit found early: spg=15, R2=0.9972, Chi2=0.0891, dE_global=0.0002. Stopping search after pair 1/39 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 22m 16.5s 2) Structure inference: 5m 19.8s Total: 27m 36.3s Best solution: spg=15, Wr=4.9614, R2=0.9972, Chi2=0.0891, score=-0.5066, E=-1.7371, dE=0.0002, Return best result in spg=15. Best inferred-SG score observed: -0.5066