Back to search page
Li2N2U_147
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
FormulaLi2N2U
Crystal Systemtrigonal
Input SG147
Solved SG187
R20.9985
Chi20.0274
Rwp/Wr3.8074
Statusaccepted
Valid Structures10
Candidates50
Total Time4m 05.6s
Search Details
Phase 1 SGs80
Phase 2 Pairs24
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 53/80: spg=165 | Found 25 cell(s): vol=116.8–1457.8 ų Phase 1 — rank 54/80: spg=158 | Found 25 cell(s): vol=116.8–1457.8 ų Phase 1 — rank 55/80: spg=167 | Found 7 cell(s): vol=525.7–1405.1 ų Phase 1 — rank 56/80: spg=166 | Found 7 cell(s): vol=525.7–1405.1 ų Phase 1 — rank 57/80: spg=161 | Found 7 cell(s): vol=525.7–1405.1 ų Phase 1 — rank 58/80: spg=160 | Found 7 cell(s): vol=525.7–1405.1 ų Phase 1 — rank 59/80: spg=155 | Found 7 cell(s): vol=525.7–1405.1 ų Phase 1 — rank 60/80: spg=148 | Found 7 cell(s): vol=525.7–1405.1 ų Phase 1 — rank 61/80: spg=146 | Found 7 cell(s): vol=525.7–1405.1 ų Phase 1 — rank 62/80: spg=142 | Found 3 cell(s): vol=822.5–1233.8 ų Phase 1 — rank 63/80: spg=141 | Found 7 cell(s): vol=509.0–1484.3 ų Phase 1 — rank 64/80: spg=88 | Found 7 cell(s): vol=509.0–1484.3 ų Phase 1 — rank 65/80: spg=139 | Found 14 cell(s): vol=509.0–1498.0 ų Phase 1 — rank 66/80: spg=121 | Found 14 cell(s): vol=509.0–1498.0 ų Phase 1 — rank 67/80: spg=119 | Found 14 cell(s): vol=509.0–1498.0 ų Phase 1 — rank 68/80: spg=107 | Found 14 cell(s): vol=509.0–1498.0 ų Phase 1 — rank 69/80: spg=97 | Found 14 cell(s): vol=509.0–1498.0 ų Phase 1 — rank 70/80: spg=87 | Found 14 cell(s): vol=509.0–1498.0 ų Phase 1 — rank 71/80: spg=82 | Found 14 cell(s): vol=509.0–1498.0 ų Phase 1 — rank 72/80: spg=79 | Found 14 cell(s): vol=509.0–1498.0 ų Phase 1 — rank 73/80: spg=140 | Found 6 cell(s): vol=742.2–1484.0 ų Phase 1 — rank 74/80: spg=120 | Found 6 cell(s): vol=742.2–1484.0 ų Phase 1 — rank 75/80: spg=108 | Found 6 cell(s): vol=742.2–1484.0 ų Phase 1 — rank 76/80: spg=98 | Found 11 cell(s): vol=509.0–1498.0 ų Phase 1 — rank 77/80: spg=80 | Found 11 cell(s): vol=509.0–1498.0 ų Phase 1 — rank 78/80: spg=122 | Found 9 cell(s): vol=509.0–1498.0 ų Phase 1 — rank 79/80: spg=109 | Found 9 cell(s): vol=509.0–1498.0 ų Phase 1 — rank 80/80: spg=110 | Found 3 cell(s): vol=822.5–1233.8 ų Phase 2: ranked 24 (cell, SPG) pair(s) from 80 seed SPG candidates. Volume range: 58.4–906.4 ų | Total candidates: 50 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 2 191 58.4 0.0001 0 0 0.005 3.489 5.539 2 4 187 58.4 0.0001 20 0 0.022 3.489 5.539 3 3 164 58.4 0.0001 30 0 0.027 3.489 5.539 4 3 156 58.4 0.0001 75 0 0.042 3.489 5.539 5 2 189 116.8 0.0001 12 7 0.068 3.489 11.079 6 1 150 116.8 0.0001 17 7 0.081 3.489 11.079 7 1 147 175.2 0.0001 60 4 0.147 3.489 16.618 8 2 154 175.2 0.0001 62 4 0.150 3.489 16.618 9 1 147 175.2 0.0001 39 10 0.176 6.044 5.539 10 2 187 116.8 0.0001 88 7 0.184 3.489 11.079 11 2 186 116.8 0.0001 110 7 0.206 3.489 11.079 12 2 164 116.8 0.0001 110 7 0.206 3.489 11.079 13 7 194 116.8 0.0001 132 7 0.225 3.489 11.079 14 2 156 116.8 0.0001 220 7 0.291 3.489 11.079 15 1 148 525.7 0.0001 72 7 0.353 6.044 16.618 16 1 176 350.5 0.0001 60 18 0.406 6.044 11.079 17 2 164 525.7 0.0001 180 21 0.926 10.468 5.539 18 2 164 467.3 0.0001 268 25 1.158 6.979 11.079 19 2 164 525.7 0.0001 368 17 1.198 6.044 16.618 20 1 141 509.0 0.0103 38 6 1.513 6.044 13.935 21 2 139 509.0 0.0101 36 10 1.834 6.044 13.935 22 1 122 509.0 0.0103 56 9 2.195 6.044 13.935 23 2 164 428.5 0.0047 156 20 3.574 12.796 3.022 24 2 141 906.4 0.0611 150 6 8.184 15.667 3.693 [Pair 1/24] vol=58.4 ų, spg=191, dims= 3.489 5.539: 2 WP choices. WP #1: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['2c'], ['1a']] ID 1-1: * 5 2 191 P6/mmm 7.96 2d 2c 1a , vol=58.4 ų 0.971, -5.970, 0.073, 0.000 6.606, 0.996, 0.083, -1.2, 11.4s [best-energy-ok] Metrics: Wr=6.6064, R2=0.9956, Chi2=0.0826, score=-1.1657, accepted=True, E=-5.9704, dE=0.0000 Final refinement results: Wr=6.6064, R2=0.9956, Chi2=0.0826 Best structure saved to 0510/cifs/Match_Li2N2U_191.cif Accepted solution: spg=191, Wr=6.6064, R2=0.9956, Chi2=0.0826, score=-1.1657, E=-5.9704, dE=0.0000, Good fit found for spg=191, but skipping early stop because only 1 structures have been explored WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2c'], ['2d'], ['1a']] ID 2-1: * 5 2 191 P6/mmm 7.96 2c 2d 1a , vol=58.4 ų 0.977, -2.625, 0.121, 0.000 8.368, 0.993, 0.132, -1.9, 1.8s Accepted solution: spg=191, Wr=6.6064, R2=0.9956, Chi2=0.0826, score=-1.1657, E=-5.9704, dE=0.0000, Good fit found for spg=191, but skipping early stop because only 2 structures have been explored [Pair 2/24] vol=58.4 ų, spg=187, dims= 3.489 5.539: 4 WP choices. WP #1: spg=187, count=1, dof=1, n_wps=4, wyckoff=[['2g'], ['1e', '1c'], ['1f']] ID 3-1: * 5 3 187 P-6m2 7.96 2g 1e 1c 1f , vol=58.4 ų 0.972, -5.324, 0.026, 0.015 10.421, 0.989, 0.205, -2.7, 2.2s ID 4-3: * 5 3 187 P-6m2 7.96 2g 1e 1c 1f , vol=58.4 ų 0.972, -5.324, 0.023, 0.098 10.426, 0.989, 0.206, -2.7, 2.4s ID 5-4: * 5 3 187 P-6m2 7.96 2g 1e 1c 1f , vol=58.4 ų 0.972, -5.324, 0.023, 0.098 10.426, 0.989, 0.206, -2.7, 1.9s ID 6-5: * 5 3 187 P-6m2 7.96 2g 1e 1c 1f , vol=58.4 ų 0.972, -5.324, 0.026, 0.015 10.421, 0.989, 0.205, -2.7, 2.4s WP #2: spg=187, count=1, dof=1, n_wps=4, wyckoff=[['1e', '1c'], ['2g'], ['1f']] ID 7-1: * 5 3 187 P-6m2 7.96 1e 1c 2g 1f , vol=58.4 ų 0.986, -6.952, 0.067, 0.076 3.808, 0.999, 0.027, -0.0, 2.4s [best-energy-ok] ID 8-3: * 5 3 187 P-6m2 7.96 1e 1c 2g 1f , vol=58.4 ų 0.986, -6.952, 0.067, 0.089 3.807, 0.999, 0.027, -0.0, 2.1s [best-energy-ok] ID 9-4: * 5 3 187 P-6m2 7.96 1e 1c 2g 1f , vol=58.4 ų 0.986, -6.952, 0.067, 0.089 3.807, 0.999, 0.027, -0.0, 1.9s [best-energy-ok] ID 10-5: * 5 3 187 P-6m2 7.96 1e 1c 2g 1f , vol=58.4 ų 0.986, -6.952, 0.067, 0.076 3.808, 0.999, 0.027, -0.0, 2.2s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.8074, R2=0.9985, Chi2=0.0274, score=-0.0307, accepted=True, E=-6.9522, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.8074, R2=0.9985, Chi2=0.0274 Best structure saved to 0510/cifs/Match_Li2N2U_187.cif Accepted solution: spg=187, Wr=3.8074, R2=0.9985, Chi2=0.0274, score=-0.0307, E=-6.9522, dE=0.0000, Good fit found early: spg=187, R2=0.9985, Chi2=0.0274, dE_global=0.0000. Stopping search after pair 2/24 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 45.0s 2) Structure inference: 1m 20.6s Total: 4m 05.6s Best solution: spg=187, Wr=3.8074, R2=0.9985, Chi2=0.0274, score=-0.0307, E=-6.9522, dE=0.0000, Return best result in spg=187. Best inferred-SG score observed: -0.0307