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B12SmY_123
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB12SmY
Crystal Systemtetragonal
Input SG123
Solved SG123
R20.9984
Chi20.0225
Rwp/Wr3.9873
Statusaccepted
Valid Structures10
Candidates9
Total Time8m 41.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs6
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 116/160: spg=137 | Found 11 cell(s): vol=278.2–1193.6 ų Phase 1 — rank 117/160: spg=114 | Found 11 cell(s): vol=278.2–1193.6 ų Phase 1 — rank 118/160: spg=113 | Found 11 cell(s): vol=278.2–1193.6 ų Phase 1 — rank 119/160: spg=138 | Found 9 cell(s): vol=278.2–1193.6 ų Phase 1 — rank 120/160: spg=130 | Found 9 cell(s): vol=278.2–1193.6 ų Phase 1 — rank 121/160: spg=133 | Found 8 cell(s): vol=557.7–1193.6 ų Phase 1 — rank 122/160: spg=128 | Found 8 cell(s): vol=557.7–1193.6 ų Phase 1 — rank 123/160: spg=126 | Found 8 cell(s): vol=557.7–1193.6 ų Phase 1 — rank 124/160: spg=104 | Found 8 cell(s): vol=557.7–1193.6 ų Phase 1 — rank 125/160: spg=135 | Found 8 cell(s): vol=557.7–1193.6 ų Phase 1 — rank 126/160: spg=106 | Found 8 cell(s): vol=557.7–1193.6 ų Phase 1 — rank 127/160: spg=43 | Found 1 cell(s): vol=1302.3 ų Phase 1 — rank 128/160: spg=69 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 129/160: spg=68 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 130/160: spg=67 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 131/160: spg=66 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 132/160: spg=65 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 133/160: spg=64 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 134/160: spg=63 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 135/160: spg=62 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 136/160: spg=61 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 137/160: spg=60 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 138/160: spg=59 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 139/160: spg=58 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 140/160: spg=57 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 141/160: spg=56 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 142/160: spg=55 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 143/160: spg=54 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 144/160: spg=53 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 145/160: spg=52 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 146/160: spg=51 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 147/160: spg=50 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 148/160: spg=49 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 149/160: spg=48 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 150/160: spg=47 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 151/160: spg=42 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 152/160: spg=41 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 153/160: spg=40 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 154/160: spg=39 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 155/160: spg=38 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 156/160: spg=37 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 157/160: spg=36 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 158/160: spg=35 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 159/160: spg=34 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 1 — rank 160/160: spg=33 | Found 39 cell(s): vol=642.7–1458.5 ų Phase 2: ranked 6 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 139.0–336.3 ų | Total candidates: 9 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 2 123 139.0 0.0003 44 5 0.028 4.111 8.228 2 2 123 196.6 0.0003 32 11 0.043 8.224 2.907 3 2 123 167.8 0.0020 32 6 0.064 8.228 2.479 4 1 86 278.2 0.0005 72 13 0.101 4.111 16.465 5 1 134 336.3 0.0177 37 6 0.235 11.650 2.478 6 1 86 336.3 0.0140 72 11 0.391 11.650 2.478 [Pair 1/6] vol=139.0 ų, spg=123, dims= 4.111 8.228: 2 WP choices. WP #1: spg=123, count=9, dof=4, n_wps=5, wyckoff=[['8t', '2h', '2h'], ['1b'], ['1a']] ID 1-3: * 14 6 123 P4/mmm 4.41 8t 2h 2h 1b 1a , vol=139.0 ų 0.938, -6.168, 0.233, 0.091 3.987, 0.998, 0.022, -0.1, 30.9s [best-energy-ok] ID 2-8: * 14 6 123 P4/mmm 4.41 8t 2h 2h 1b 1a , vol=139.0 ų 0.978, -6.950, 0.002, 0.025 3.991, 0.998, 0.023, -0.1, 2.9s ID 3-15: * 14 6 123 P4/mmm 4.41 8t 2h 2h 1b 1a , vol=139.0 ų 0.978, -6.950, 0.002, 0.025 3.990, 0.998, 0.023, -0.1, 2.9s ID 4-20: * 14 6 123 P4/mmm 4.41 8t 2h 2h 1b 1a , vol=139.0 ų 0.978, -6.950, 0.002, 0.051 3.991, 0.998, 0.023, -0.1, 2.9s Metrics: Wr=3.9873, R2=0.9984, Chi2=0.0225, score=-0.1019, accepted=True, E=-6.1679, dE=0.7821 Final refinement results: Wr=3.9873, R2=0.9984, Chi2=0.0225 Best structure saved to 0510/cifs/Match_B12SmY_123.cif Accepted solution: spg=123, Wr=3.9873, R2=0.9984, Chi2=0.0225, score=-0.1019, E=-6.1679, dE=0.7821, Good fit found for spg=123, but skipping quality-based early stop because dE_global=0.7821 exceeds 0.1000 eV/atom; search may still stop via the structure-budget criterion. WP #2: spg=123, count=4, dof=3, n_wps=4, wyckoff=[['8q', '4i'], ['1c'], ['1a']] Accepted solution: spg=123, Wr=3.9873, R2=0.9984, Chi2=0.0225, score=-0.1019, E=-6.1679, dE=0.7821, Good fit found for spg=123, but skipping quality-based early stop because dE_global=0.7821 exceeds 0.1000 eV/atom; search may still stop via the structure-budget criterion. [Pair 2/6] vol=196.6 ų, spg=123, dims= 8.224 2.907: 2 WP choices. WP #1: spg=123, count=4, dof=3, n_wps=4, wyckoff=[['8q', '4i'], ['1c'], ['1a']] WP #2: spg=123, count=9, dof=4, n_wps=5, wyckoff=[['8t', '2h', '2h'], ['1b'], ['1a']] [Pair 3/6] vol=167.8 ų, spg=123, dims= 8.228 2.479: 2 WP choices. WP #1: spg=123, count=4, dof=3, n_wps=4, wyckoff=[['8q', '4i'], ['1c'], ['1a']] WP #2: spg=123, count=9, dof=4, n_wps=5, wyckoff=[['8t', '2h', '2h'], ['1b'], ['1a']] [Pair 4/6] vol=278.2 ų, spg=86, dims= 4.111 16.465: 1 WP choices. WP #1: spg=86, count=2, dof=9, n_wps=5, wyckoff=[['8g', '8g', '8g'], ['2a'], ['2b']] ID 5-1: * 28 11 86 P42/n 4.40 8g 8g 8g 2a 2b , vol=278.2 ų 0.479, -6.132, 0.058, 0.048 ID 6-6: * 28 11 86 P42/n 4.40 8g 8g 8g 2a 2b , vol=278.2 ų 0.500, -6.211, 0.008, 0.047 ID 7-7: * 28 11 86 P42/n 4.40 8g 8g 8g 2a 2b , vol=278.2 ų 0.518, -5.482, 0.074, 0.083 ID 8-9: * 28 11 86 P42/n 4.40 8g 8g 8g 2a 2b , vol=278.2 ų 0.396, -4.207, 0.166, 0.072 ID 9-10: * 28 11 86 P42/n 4.40 8g 8g 8g 2a 2b , vol=278.2 ų 0.476, -6.131, 0.061, 0.090 ID 10-15: * 28 11 86 P42/n 4.40 8g 8g 8g 2a 2b , vol=278.2 ų 0.567, -5.451, 0.084, 0.059 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: 5m 32.5s 2) Structure inference: 3m 09.2s Total: 8m 41.7s Best solution: spg=123, Wr=3.9873, R2=0.9984, Chi2=0.0225, score=-0.1019, E=-6.1679, dE=0.7821, Return best result in spg=123. Best inferred-SG score observed: -0.1019