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F4FeLi_160
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF4FeLi
Crystal Systemtrigonal
Input SG160
Solved SG160
R20.9964
Chi20.0411
Rwp/Wr5.7918
Statusaccepted
Valid Structures13
Candidates56
Total Time12m 19.6s
Search Details
Phase 1 SGs100
Phase 2 Pairs32
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 70/100: spg=33 | Found 13 cell(s): vol=738.7–1402.0 ų Phase 1 — rank 71/100: spg=52 | Found 8 cell(s): vol=738.7–1402.0 ų Phase 1 — rank 72/100: spg=19 | Found 6 cell(s): vol=738.7–1448.2 ų Phase 1 — rank 73/100: spg=71 | Found 18 cell(s): vol=738.7–1404.9 ų Phase 1 — rank 74/100: spg=48 | Found 18 cell(s): vol=738.7–1404.9 ų Phase 1 — rank 75/100: spg=44 | Found 18 cell(s): vol=738.7–1404.9 ų Phase 1 — rank 76/100: spg=24 | Found 3 cell(s): vol=738.7–1404.9 ų Phase 1 — rank 77/100: spg=23 | Found 3 cell(s): vol=738.7–1404.9 ų Phase 1 — rank 78/100: spg=74 | Found 6 cell(s): vol=738.7–1402.0 ų Phase 1 — rank 79/100: spg=46 | Found 6 cell(s): vol=738.7–1402.0 ų Phase 1 — rank 80/100: spg=55 | Found 32 cell(s): vol=419.2–1498.7 ų Phase 1 — rank 81/100: spg=32 | Found 32 cell(s): vol=419.2–1498.7 ų Phase 1 — rank 82/100: spg=50 | Found 26 cell(s): vol=981.2–1498.7 ų Phase 1 — rank 83/100: spg=38 | Found 26 cell(s): vol=981.2–1498.7 ų Phase 1 — rank 84/100: spg=65 | Found 24 cell(s): vol=981.3–1498.7 ų Phase 1 — rank 85/100: spg=35 | Found 24 cell(s): vol=981.3–1498.7 ų Phase 1 — rank 86/100: spg=21 | Found 11 cell(s): vol=981.3–1498.7 ų Phase 1 — rank 87/100: spg=41 | Found 2 cell(s): vol=1338.4–1353.4 ų Phase 1 — rank 88/100: spg=64 | Found 2 cell(s): vol=1338.1–1353.4 ų Phase 1 — rank 89/100: spg=40 | Found 2 cell(s): vol=1338.4–1353.4 ų Phase 1 — rank 90/100: spg=63 | Found 2 cell(s): vol=1338.1–1353.4 ų Phase 1 — rank 91/100: spg=36 | Found 2 cell(s): vol=1338.1–1353.4 ų Phase 1 — rank 92/100: spg=54 | Found 19 cell(s): vol=981.3–1445.2 ų Phase 1 — rank 93/100: spg=57 | Found 22 cell(s): vol=981.3–1445.2 ų Phase 1 — rank 94/100: spg=29 | Found 22 cell(s): vol=981.3–1445.2 ų Phase 1 — rank 95/100: spg=49 | Found 30 cell(s): vol=981.3–1451.0 ų Phase 1 — rank 96/100: spg=27 | Found 15 cell(s): vol=981.3–1451.0 ų Phase 1 — rank 97/100: spg=20 | Found 3 cell(s): vol=1338.1–1451.0 ų Phase 1 — rank 98/100: spg=56 | Found 4 cell(s): vol=1338.4–1353.4 ų Phase 1 — rank 99/100: spg=60 | Found 4 cell(s): vol=1338.1–1353.4 ų Phase 1 — rank 100/100: spg=61 | Found 6 cell(s): vol=1338.4–1353.4 ų Phase 2: ranked 32 (cell, SPG) pair(s) from 100 seed SPG candidates. Volume range: 385.2–1353.4 ų | Total candidates: 56 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 1 160 770.3 0.0002 97 3 0.017 12.612 5.592 2 1 146 770.3 0.0002 174 3 0.023 12.612 5.592 3 1 184 770.3 0.0002 174 14 0.045 12.612 5.592 4 2 51 385.2 0.0080 218 22 0.193 5.592 6.307 10.923 5 1 55 419.2 0.0225 102 28 0.235 10.892 7.729 4.979 6 1 55 419.2 0.0225 102 28 0.235 7.729 10.892 4.979 7 1 24 738.7 0.0310 145 10 0.260 12.616 5.684 10.302 8 1 44 738.7 0.0310 170 10 0.281 12.616 10.302 5.684 9 1 44 738.7 0.0310 170 10 0.281 10.302 12.616 5.684 10 1 44 738.7 0.0310 205 10 0.309 12.616 5.684 10.302 11 1 44 738.7 0.0310 205 10 0.309 5.684 12.616 10.302 12 1 44 738.7 0.0310 219 10 0.319 10.302 5.684 12.616 13 1 44 738.7 0.0310 219 10 0.319 5.684 10.302 12.616 14 2 51 419.2 0.0225 190 28 0.320 10.892 4.979 7.729 15 2 51 419.2 0.0225 214 28 0.340 7.729 4.979 10.892 16 2 18 419.2 0.0225 226 28 0.349 10.892 7.729 4.979 17 2 52 738.7 0.0310 266 10 0.352 5.684 12.616 10.302 18 2 51 490.6 0.0310 200 23 0.367 9.955 6.307 7.814 19 2 52 738.7 0.0310 308 10 0.378 12.616 5.684 10.302 20 2 51 491.2 0.0281 198 27 0.380 7.814 9.965 6.308 21 2 59 738.7 0.0310 320 10 0.386 12.616 10.302 5.684 22 2 59 738.7 0.0310 324 10 0.388 10.302 12.616 5.684 23 2 59 738.7 0.0310 340 10 0.398 12.616 5.684 10.302 24 2 59 738.7 0.0310 352 10 0.405 10.302 5.684 12.616 25 2 59 738.7 0.0310 354 10 0.406 5.684 12.616 10.302 26 3 74 738.7 0.0310 359 10 0.409 12.616 5.684 10.302 27 2 59 738.7 0.0310 362 10 0.410 5.684 10.302 12.616 28 3 74 738.7 0.0310 401 10 0.432 5.684 12.616 10.302 29 3 62 738.7 0.0310 510 10 0.487 5.684 12.616 10.302 30 3 62 738.7 0.0310 622 10 0.538 12.616 5.684 10.302 31 2 64 1353.4 0.0332 402 12 0.655 9.955 10.687 12.722 32 2 64 1338.1 0.0314 484 15 0.775 12.616 19.906 5.328 [Pair 1/32] vol=770.3 ų, spg=160, dims= 12.612 5.592: 1 WP choices. WP #1: spg=160, count=2, dof=11, n_wps=5, wyckoff=[['18c', '9b', '9b'], ['9b'], ['9b']] ID 1-2: * 54 13 160 R3m 2.69 18c 9b 9b 9b 9b , vol=770.3 ų 0.644, -4.907, 0.007, 0.075 ID 2-4: * 54 13 160 R3m 2.69 18c 9b 9b 9b 9b , vol=770.3 ų 0.678, -4.635, 0.017, 0.093 ID 3-8: * 54 13 160 R3m 2.69 18c 9b 9b 9b 9b , vol=770.3 ų 0.722, -4.879, 0.046, 0.086 70.302, 0.467, 6.059, -28.6, 9.6s [best-energy-ok] ID 4-24: * 54 13 160 R3m 2.69 18c 9b 9b 9b 9b , vol=770.3 ų 0.936, -4.843, 0.006, 0.081 7.610, 0.994, 0.071, -1.6, 4.6s [best-energy-ok] ID 5-32: * 54 13 160 R3m 2.69 18c 9b 9b 9b 9b , vol=770.3 ų 0.718, -4.916, 0.000, 0.071 77.569, 0.351, 7.377, -32.0, 37.2s ID 6-38: * 54 13 160 R3m 2.69 18c 9b 9b 9b 9b , vol=770.3 ų 0.931, -5.000, 0.009, 0.085 5.810, 0.996, 0.041, -0.8, 13.3s [best-energy-ok] ID 7-42: * 54 13 160 R3m 2.69 18c 9b 9b 9b 9b , vol=770.3 ų 0.929, -5.001, 0.009, 0.045 5.792, 0.996, 0.041, -0.8, 26.5s [best-energy-ok] ID 8-52: * 54 13 160 R3m 2.69 18c 9b 9b 9b 9b , vol=770.3 ų 0.649, -4.639, 0.006, 0.068 ID 9-58: * 54 13 160 R3m 2.69 18c 9b 9b 9b 9b , vol=770.3 ų 0.694, -4.825, 0.037, 0.077 ID 10-59: * 54 13 160 R3m 2.69 18c 9b 9b 9b 9b , vol=770.3 ų 0.748, -4.902, 0.023, 0.070 65.920, 0.531, 5.328, -26.6, 2.7s ID 11-62: * 54 13 160 R3m 2.69 18c 9b 9b 9b 9b , vol=770.3 ų 0.930, -5.000, 0.009, 0.076 6.336, 0.996, 0.049, -1.1, 30.3s ID 12-83: * 54 13 160 R3m 2.69 18c 9b 9b 9b 9b , vol=770.3 ų 0.679, -4.610, 0.013, 0.091 ID 13-87: * 54 13 160 R3m 2.69 18c 9b 9b 9b 9b , vol=770.3 ų 0.640, -4.907, 0.008, 0.077 Metrics: Wr=5.7918, R2=0.9964, Chi2=0.0411, score=-0.8304, accepted=True, E=-5.0011, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=5.7918, R2=0.9964, Chi2=0.0411 Best structure saved to 0510/cifs/Match_F4FeLi_160.cif Accepted solution: spg=160, Wr=5.7918, R2=0.9964, Chi2=0.0411, score=-0.8304, E=-5.0011, dE=0.0000, Good fit found early: spg=160, R2=0.9964, Chi2=0.0411, dE_global=0.0000. Stopping search after pair 1/32 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 04.2s 2) Structure inference: 7m 15.4s Total: 12m 19.6s Best solution: spg=160, Wr=5.7918, R2=0.9964, Chi2=0.0411, score=-0.8304, E=-5.0011, dE=0.0000, Return best result in spg=160. Best inferred-SG score observed: -0.8304