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H5La2_109
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaH5La2
Crystal Systemtetragonal
Input SG109
Solved SG141
R20.9987
Chi20.0123
Rwp/Wr3.5461
Statusaccepted
Valid Structures10
Candidates13
Total Time5m 03.9s
Search Details
Phase 1 SGs71
Phase 2 Pairs13
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 23/71: spg=171 | Found 16 cell(s): vol=395.2–1453.1 ų Phase 1 — rank 24/71: spg=179 | Found 15 cell(s): vol=395.2–1453.1 ų Phase 1 — rank 25/71: spg=178 | Found 15 cell(s): vol=395.2–1453.1 ų Phase 1 — rank 26/71: spg=170 | Found 15 cell(s): vol=395.2–1453.1 ų Phase 1 — rank 27/71: spg=169 | Found 15 cell(s): vol=395.2–1453.1 ų Phase 1 — rank 28/71: spg=165 | Found 18 cell(s): vol=388.8–1453.1 ų Phase 1 — rank 29/71: spg=158 | Found 18 cell(s): vol=388.8–1453.1 ų Phase 1 — rank 30/71: spg=164 | Found 23 cell(s): vol=388.8–1453.1 ų Phase 1 — rank 31/71: spg=163 | Found 23 cell(s): vol=388.8–1453.1 ų Phase 1 — rank 32/71: spg=162 | Found 23 cell(s): vol=388.8–1453.1 ų Phase 1 — rank 33/71: spg=159 | Found 23 cell(s): vol=388.8–1453.1 ų Phase 1 — rank 34/71: spg=157 | Found 23 cell(s): vol=388.8–1453.1 ų Phase 1 — rank 35/71: spg=156 | Found 23 cell(s): vol=388.8–1453.1 ų Phase 1 — rank 36/71: spg=150 | Found 23 cell(s): vol=388.8–1453.1 ų Phase 1 — rank 37/71: spg=149 | Found 23 cell(s): vol=388.8–1453.1 ų Phase 1 — rank 38/71: spg=147 | Found 23 cell(s): vol=388.8–1453.1 ų Phase 1 — rank 39/71: spg=143 | Found 23 cell(s): vol=388.8–1453.1 ų Phase 1 — rank 40/71: spg=167 | Found 2 cell(s): vol=1007.4–1343.6 ų Phase 1 — rank 41/71: spg=166 | Found 2 cell(s): vol=1007.4–1343.6 ų Phase 1 — rank 42/71: spg=161 | Found 2 cell(s): vol=1007.4–1343.6 ų Phase 1 — rank 43/71: spg=160 | Found 2 cell(s): vol=1007.4–1343.6 ų Phase 1 — rank 44/71: spg=155 | Found 2 cell(s): vol=1007.4–1343.6 ų Phase 1 — rank 45/71: spg=148 | Found 2 cell(s): vol=1007.4–1343.6 ų Phase 1 — rank 46/71: spg=146 | Found 2 cell(s): vol=1007.4–1343.6 ų Phase 1 — rank 47/71: spg=154 | Found 16 cell(s): vol=395.2–1453.1 ų Phase 1 — rank 48/71: spg=153 | Found 16 cell(s): vol=395.2–1453.1 ų Phase 1 — rank 49/71: spg=152 | Found 16 cell(s): vol=395.2–1453.1 ų Phase 1 — rank 50/71: spg=151 | Found 16 cell(s): vol=395.2–1453.1 ų Phase 1 — rank 51/71: spg=145 | Found 16 cell(s): vol=395.2–1453.1 ų Phase 1 — rank 52/71: spg=144 | Found 16 cell(s): vol=395.2–1453.1 ų Phase 1 — rank 53/71: spg=139 | Found 19 cell(s): vol=88.2–1499.5 ų Phase 1 — rank 54/71: spg=121 | Found 19 cell(s): vol=88.2–1499.5 ų Phase 1 — rank 55/71: spg=119 | Found 19 cell(s): vol=88.2–1499.5 ų Phase 1 — rank 56/71: spg=107 | Found 19 cell(s): vol=88.2–1499.5 ų Phase 1 — rank 57/71: spg=97 | Found 19 cell(s): vol=88.2–1499.5 ų Phase 1 — rank 58/71: spg=87 | Found 19 cell(s): vol=88.2–1499.5 ų Phase 1 — rank 59/71: spg=82 | Found 19 cell(s): vol=88.2–1499.5 ų Phase 1 — rank 60/71: spg=79 | Found 19 cell(s): vol=88.2–1499.5 ų Phase 1 — rank 61/71: spg=98 | Found 13 cell(s): vol=352.7–1412.6 ų Phase 1 — rank 62/71: spg=80 | Found 13 cell(s): vol=352.7–1412.6 ų Phase 1 — rank 63/71: spg=122 | Found 9 cell(s): vol=352.7–1412.6 ų Phase 1 — rank 64/71: spg=109 | Found 9 cell(s): vol=352.7–1412.6 ų Phase 1 — rank 65/71: spg=142 | Found 4 cell(s): vol=352.7–1412.6 ų Phase 1 — rank 66/71: spg=140 | Found 12 cell(s): vol=352.7–1499.5 ų Phase 1 — rank 67/71: spg=120 | Found 12 cell(s): vol=352.7–1499.5 ų Phase 1 — rank 68/71: spg=108 | Found 12 cell(s): vol=352.7–1499.5 ų Phase 1 — rank 69/71: spg=141 | Found 6 cell(s): vol=352.7–1412.6 ų Phase 1 — rank 70/71: spg=88 | Found 8 cell(s): vol=352.7–1412.6 ų Phase 1 — rank 71/71: spg=110 | Found 4 cell(s): vol=352.7–1412.6 ų Phase 2: ranked 13 (cell, SPG) pair(s) from 71 seed SPG candidates. Volume range: 352.7–1499.5 ų | Total candidates: 13 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 1 141 352.7 0.0002 16 14 0.023 5.576 11.346 2 1 139 352.7 0.0002 32 14 0.033 5.576 11.346 3 1 109 352.7 0.0002 54 14 0.043 5.576 11.346 4 1 139 1499.5 0.0003 224 17 0.250 16.258 5.673 5 1 139 1411.5 0.0005 154 18 0.262 11.154 11.346 6 1 139 1412.6 0.0020 98 17 0.347 7.887 22.711 7 1 139 1324.3 0.0034 112 17 0.446 8.818 17.033 8 1 194 388.8 0.1528 37 12 0.543 3.982 28.318 9 1 194 395.2 0.1440 27 24 0.633 6.889 9.617 10 1 139 1410.9 0.0118 154 15 0.840 11.830 10.081 11 1 139 1394.9 0.0130 196 18 1.066 14.484 6.649 12 1 161 1007.4 0.0683 136 12 1.215 11.792 8.365 13 1 185 588.1 0.0873 165 22 1.500 6.563 15.765 [Pair 1/13] vol=352.7 ų, spg=141, dims= 5.576 11.346: 1 WP choices. WP #1: spg=141, count=2, dof=2, n_wps=3, wyckoff=[['16f', '4b'], ['8e']] ID 1-1: * 28 4 141 I41/amd 5.33 16f 4b 8e , vol=352.7 ų 0.987, -4.445, 0.001, 0.051 3.546, 0.999, 0.012, 0.1, 9.2s [best-energy-ok] ID 2-4: * 28 4 141 I41/amd 5.33 16f 4b 8e , vol=352.7 ų 0.986, -4.444, 0.000, 0.084 3.546, 0.999, 0.012, 0.1, 2.0s [best-energy-ok] ID 3-7: * 28 4 141 I41/amd 5.33 16f 4b 8e , vol=352.7 ų 0.987, -4.436, 0.001, 0.288 3.547, 0.999, 0.012, 0.1, 2.8s ID 4-8: * 28 4 141 I41/amd 5.33 16f 4b 8e , vol=352.7 ų 0.987, -4.444, 0.000, 0.066 3.547, 0.999, 0.012, 0.1, 2.2s ID 5-15: * 28 4 141 I41/amd 5.33 16f 4b 8e , vol=352.7 ų 0.987, -4.444, 0.001, 0.063 3.728, 0.999, 0.014, 0.0, 2.1s ID 6-16: * 28 4 141 I41/amd 5.33 16f 4b 8e , vol=352.7 ų 0.988, -4.435, 0.000, 0.290 3.547, 0.999, 0.012, 0.1, 2.8s Metrics: Wr=3.5461, R2=0.9987, Chi2=0.0123, score=0.0772, accepted=True, E=-4.4439, dE=0.0006 Final refinement results: Wr=3.5461, R2=0.9987, Chi2=0.0123 Best structure saved to 0510/cifs/Match_H5La2_141.cif Accepted solution: spg=141, Wr=3.5461, R2=0.9987, Chi2=0.0123, score=0.0772, E=-4.4439, dE=0.0006, Good fit found for spg=141, but skipping early stop because only 6 structures have been explored [Pair 2/13] vol=352.7 ų, spg=139, dims= 5.576 11.346: 1 WP choices. WP #1: spg=139, count=1, dof=4, n_wps=3, wyckoff=[['16n', '4e'], ['8h']] ID 7-1: * 28 6 139 I4/mmm 5.33 16n 4e 8h , vol=352.7 ų 0.267, -3.524, 0.087, 0.042 ID 8-4: * 28 6 139 I4/mmm 5.33 16n 4e 8h , vol=352.7 ų 0.267, -3.597, 0.085, 0.078 ID 9-5: * 28 6 139 I4/mmm 5.33 16n 4e 8h , vol=352.7 ų 0.267, -3.524, 0.087, 0.042 ID 10-8: * 28 6 139 I4/mmm 5.33 16n 4e 8h , vol=352.7 ų 0.267, -3.531, 0.086, 0.071 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 56.6s 2) Structure inference: 2m 07.3s Total: 5m 03.9s Best solution: spg=141, Wr=3.5461, R2=0.9987, Chi2=0.0123, score=0.0772, E=-4.4439, dE=0.0006, Return best result in spg=141. Best inferred-SG score observed: 0.0772