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B12LaSr_123
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB12LaSr
Crystal Systemtetragonal
Input SG123
Solved SG123
R20.9983
Chi20.0229
Rwp/Wr4.0249
Statusaccepted
Valid Structures10
Candidates17
Total Time13m 46.2s
Search Details
Phase 1 SGs160
Phase 2 Pairs14
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 133/160: spg=63 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 134/160: spg=62 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 135/160: spg=61 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 136/160: spg=60 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 137/160: spg=59 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 138/160: spg=58 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 139/160: spg=57 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 140/160: spg=56 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 141/160: spg=55 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 142/160: spg=54 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 143/160: spg=53 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 144/160: spg=52 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 145/160: spg=51 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 146/160: spg=50 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 147/160: spg=49 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 148/160: spg=48 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 149/160: spg=47 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 150/160: spg=42 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 151/160: spg=41 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 152/160: spg=40 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 153/160: spg=39 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 154/160: spg=38 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 155/160: spg=37 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 156/160: spg=36 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 157/160: spg=35 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 158/160: spg=34 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 159/160: spg=33 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 1 — rank 160/160: spg=32 | Found 39 cell(s): vol=355.5–1204.2 ų Phase 2: ranked 14 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 145.5–355.5 ų | Total candidates: 17 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 1 139 343.1 0.0003 22 3 0.032 11.807 2.461 2 1 97 343.1 0.0003 35 3 0.040 11.807 2.461 3 2 123 145.5 0.0003 44 7 0.042 4.175 8.347 4 2 123 175.5 0.0004 32 8 0.049 8.351 2.517 5 2 123 205.8 0.0007 32 12 0.079 8.351 2.952 6 1 38 355.5 0.0028 86 3 0.162 8.351 16.723 2.546 7 1 38 355.5 0.0028 86 3 0.162 16.723 8.351 2.546 8 1 86 291.4 0.0013 72 12 0.180 4.174 16.723 9 1 38 355.5 0.0028 110 3 0.184 2.546 16.723 8.351 10 1 38 355.5 0.0028 110 3 0.184 16.723 2.546 8.351 11 1 38 355.5 0.0028 142 3 0.209 2.546 8.351 16.723 12 1 38 355.5 0.0028 142 3 0.209 8.351 2.546 16.723 13 1 134 351.9 0.0121 37 6 0.253 11.825 2.516 14 1 86 351.9 0.0115 72 11 0.453 11.825 2.516 [Pair 1/14] vol=343.1 ų, spg=139, dims= 11.807 2.461: 1 WP choices. WP #1: spg=139, count=1, dof=2, n_wps=5, wyckoff=[['8j', '8i', '8f'], ['2b'], ['2a']] [Pair 2/14] vol=343.1 ų, spg=97, dims= 11.807 2.461: 1 WP choices. WP #1: spg=97, count=1, dof=4, n_wps=4, wyckoff=[['16k', '8j'], ['2a'], ['2b']] [Pair 3/14] vol=145.5 ų, spg=123, dims= 4.175 8.347: 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 4.07 8t 2h 2h 1b 1a , vol=145.5 ų 0.941, -5.817, 0.276, 0.091 4.025, 0.998, 0.023, -0.1, 27.4s [best-energy-ok] ID 2-8: * 14 6 123 P4/mmm 4.07 8t 2h 2h 1b 1a , vol=145.5 ų 0.976, -6.703, 0.005, 0.134 4.493, 0.998, 0.029, -0.3, 2.4s ID 3-15: * 14 6 123 P4/mmm 4.07 8t 2h 2h 1b 1a , vol=145.5 ų 0.976, -6.703, 0.005, 0.134 4.493, 0.998, 0.029, -0.3, 2.4s ID 4-20: * 14 6 123 P4/mmm 4.07 8t 2h 2h 1b 1a , vol=145.5 ų 0.976, -6.703, 0.005, 0.074 4.493, 0.998, 0.029, -0.3, 2.5s Metrics: Wr=4.0249, R2=0.9983, Chi2=0.0229, score=-0.1171, accepted=True, E=-5.8170, dE=0.8859 Final refinement results: Wr=4.0249, R2=0.9983, Chi2=0.0229 Best structure saved to 0510/cifs/Match_B12LaSr_123.cif Accepted solution: spg=123, Wr=4.0249, R2=0.9983, Chi2=0.0229, score=-0.1171, E=-5.8170, dE=0.8859, Good fit found for spg=123, but skipping quality-based early stop because dE_global=0.8859 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=4.0249, R2=0.9983, Chi2=0.0229, score=-0.1171, E=-5.8170, dE=0.8859, Good fit found for spg=123, but skipping quality-based early stop because dE_global=0.8859 exceeds 0.1000 eV/atom; search may still stop via the structure-budget criterion. [Pair 4/14] vol=175.5 ų, spg=123, dims= 8.351 2.517: 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 5/14] vol=205.8 ų, spg=123, dims= 8.351 2.952: 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 6/14] vol=355.5 ų, spg=38, dims= 8.351 16.723 2.546: 1 WP choices. WP #1: spg=38, count=1, dof=13, n_wps=7, wyckoff=[['8f', '4e', '4d', '4c', '4c'], ['2b'], ['2a']] ID 5-11: * 28 16 38 Amm2 3.33 8f 4e 4d 4c 4c 2b 2a , vol=355.5 ų 0.487, -4.178, 0.230, 0.074 ID 6-36: * 28 16 38 Amm2 3.33 8f 4e 4d 4c 4c 2b 2a , vol=355.5 ų 0.359, -2.938, 0.103, 0.096 ID 7-62: * 28 16 38 Amm2 3.33 8f 4e 4d 4c 4c 2b 2a , vol=355.5 ų 0.499, -4.154, 0.266, 0.059 ID 8-83: * 28 16 38 Amm2 3.33 8f 4e 4d 4c 4c 2b 2a , vol=355.5 ų 0.566, -4.306, 0.204, 0.090 ID 9-85: * 28 16 38 Amm2 3.33 8f 4e 4d 4c 4c 2b 2a , vol=355.5 ų 0.490, -4.187, 0.272, 0.053 [Pair 7/14] vol=355.5 ų, spg=38, dims= 16.723 8.351 2.546: 1 WP choices. WP #1: spg=38, count=1, dof=13, n_wps=7, wyckoff=[['8f', '4e', '4d', '4c', '4c'], ['2b'], ['2a']] ID 10-10: * 28 16 38 Amm2 3.33 8f 4e 4d 4c 4c 2b 2a , vol=355.5 ų 0.440, -4.030, 0.193, 0.038 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: 6m 08.2s 2) Structure inference: 7m 38.0s Total: 13m 46.2s Best solution: spg=123, Wr=4.0249, R2=0.9983, Chi2=0.0229, score=-0.1171, E=-5.8170, dE=0.8859, Return best result in spg=123. Best inferred-SG score observed: -0.1171