Back to search page
B4Gd_127

Solved Structure

Open ASE's GUI
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit

Open PNG
Run Summary

FormulaB4Gd
Crystal Systemtetragonal
Input SG127
Solved SG127
R20.9989
Chi20.0227
Rwp/Wr3.2791
Statusaccepted
Valid Structures10
Candidates7
Total Time10m 08.8s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs160
Phase 2 Pairs6
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 104/160: spg=129 | Found 5 cell(s): vol=412.2–1326.2 Å³
Phase 1 — rank 105/160: spg=85 | Found 5 cell(s): vol=412.2–1326.2 Å³
Phase 1 — rank 106/160: spg=125 | Found 4 cell(s): vol=412.2–1236.7 Å³
Phase 1 — rank 107/160: spg=134 | Found 2 cell(s): vol=824.4–1326.2 Å³
Phase 1 — rank 108/160: spg=86 | Found 2 cell(s): vol=824.4–1326.2 Å³
Phase 1 — rank 109/160: spg=138 | Found 1 cell(s): vol=824.4 Å³
Phase 1 — rank 110/160: spg=133 | Found 1 cell(s): vol=824.4 Å³
Phase 1 — rank 111/160: spg=130 | Found 1 cell(s): vol=824.4 Å³
Phase 1 — rank 112/160: spg=41 | Found 2 cell(s): vol=824.7–1185.8 Å³
Phase 1 — rank 113/160: spg=64 | Found 2 cell(s): vol=824.3–1185.8 Å³
Phase 1 — rank 114/160: spg=55 | Found 40 cell(s): vol=206.1–1495.0 Å³
Phase 1 — rank 115/160: spg=32 | Found 40 cell(s): vol=206.1–1495.0 Å³
Phase 1 — rank 116/160: spg=40 | Found 11 cell(s): vol=663.6–1384.1 Å³
Phase 1 — rank 117/160: spg=63 | Found 11 cell(s): vol=663.6–1384.1 Å³
Phase 1 — rank 118/160: spg=36 | Found 11 cell(s): vol=663.6–1384.1 Å³
Phase 1 — rank 119/160: spg=47 | Found 111 cell(s): vol=206.1–1494.9 Å³
Phase 1 — rank 120/160: spg=25 | Found 60 cell(s): vol=206.1–1494.9 Å³
Phase 1 — rank 121/160: spg=16 | Found 23 cell(s): vol=206.1–1494.9 Å³
Phase 1 — rank 122/160: spg=17 | Found 54 cell(s): vol=206.1–1494.9 Å³
Phase 1 — rank 123/160: spg=18 | Found 50 cell(s): vol=206.1–1494.9 Å³
Phase 1 — rank 124/160: spg=59 | Found 83 cell(s): vol=412.1–1494.9 Å³
Phase 1 — rank 125/160: spg=31 | Found 83 cell(s): vol=412.1–1494.9 Å³
Phase 1 — rank 126/160: spg=51 | Found 54 cell(s): vol=206.1–1495.0 Å³
Phase 1 — rank 127/160: spg=28 | Found 54 cell(s): vol=206.1–1495.0 Å³
Phase 1 — rank 128/160: spg=26 | Found 42 cell(s): vol=206.1–1495.0 Å³
Phase 1 — rank 129/160: spg=53 | Found 45 cell(s): vol=412.1–1495.0 Å³
Phase 1 — rank 130/160: spg=30 | Found 45 cell(s): vol=412.1–1495.0 Å³
Phase 1 — rank 131/160: spg=50 | Found 32 cell(s): vol=412.2–1494.9 Å³
Phase 1 — rank 132/160: spg=38 | Found 20 cell(s): vol=412.2–1384.1 Å³
Phase 1 — rank 133/160: spg=72 | Found 17 cell(s): vol=824.4–1496.1 Å³
Phase 1 — rank 134/160: spg=45 | Found 17 cell(s): vol=824.4–1496.1 Å³
Phase 1 — rank 135/160: spg=65 | Found 20 cell(s): vol=412.2–1384.1 Å³
Phase 1 — rank 136/160: spg=35 | Found 20 cell(s): vol=412.2–1384.1 Å³
Phase 1 — rank 137/160: spg=21 | Found 12 cell(s): vol=412.2–1384.1 Å³
Phase 1 — rank 138/160: spg=19 | Found 16 cell(s): vol=412.1–1494.9 Å³
Phase 1 — rank 139/160: spg=58 | Found 65 cell(s): vol=412.1–1494.9 Å³
Phase 1 — rank 140/160: spg=34 | Found 65 cell(s): vol=412.1–1494.9 Å³
Phase 1 — rank 141/160: spg=62 | Found 45 cell(s): vol=412.1–1495.0 Å³
Phase 1 — rank 142/160: spg=33 | Found 45 cell(s): vol=412.1–1495.0 Å³
Phase 1 — rank 143/160: spg=52 | Found 40 cell(s): vol=663.6–1494.9 Å³
Phase 1 — rank 144/160: spg=57 | Found 33 cell(s): vol=412.1–1495.0 Å³
Phase 1 — rank 145/160: spg=29 | Found 33 cell(s): vol=412.1–1495.0 Å³
Phase 1 — rank 146/160: spg=74 | Found 34 cell(s): vol=824.4–1496.1 Å³
Phase 1 — rank 147/160: spg=49 | Found 30 cell(s): vol=412.1–1495.0 Å³
Phase 1 — rank 148/160: spg=46 | Found 34 cell(s): vol=824.4–1496.1 Å³
Phase 1 — rank 149/160: spg=27 | Found 16 cell(s): vol=412.1–1495.0 Å³
Phase 1 — rank 150/160: spg=60 | Found 25 cell(s): vol=663.6–1494.9 Å³
Phase 1 — rank 151/160: spg=56 | Found 23 cell(s): vol=663.6–1494.9 Å³
Phase 1 — rank 152/160: spg=20 | Found 8 cell(s): vol=663.6–1384.1 Å³
Phase 1 — rank 153/160: spg=54 | Found 20 cell(s): vol=412.4–1494.9 Å³
Phase 1 — rank 154/160: spg=39 | Found 6 cell(s): vol=824.7–1230.9 Å³
Phase 1 — rank 155/160: spg=61 | Found 15 cell(s): vol=727.1–1494.9 Å³
Phase 1 — rank 156/160: spg=67 | Found 6 cell(s): vol=824.8–1230.9 Å³
Phase 1 — rank 157/160: spg=66 | Found 7 cell(s): vol=663.6–1327.2 Å³
Phase 1 — rank 158/160: spg=37 | Found 7 cell(s): vol=663.6–1327.2 Å³
Phase 1 — rank 159/160: spg=73 | Found 6 cell(s): vol=1496.1–1496.1 Å³
Phase 1 — rank 160/160: spg=48 | Found 54 cell(s): vol=663.6–1494.9 Å³
Phase 2: ranked 6 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 206.1–412.2 Å³ | Total candidates: 7
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(Å³)  Chi2    EstTrials Missing  BalScore  Dims
--------------------------------------------------------------------------------------------------------
1     1     123   206.1       0.0002   24        6        0.018        7.135     4.048
2     2     127   206.1       0.0002   64        2        0.019        7.135     4.048
3     1     65    412.2       0.0002   84        6        0.043       10.091    10.090     4.048
4     1     84    412.2       0.0002   116       16       0.086        7.135     8.097
5     1     62    412.1       0.0002   116       25       0.108        7.134     8.097     7.135
6     1     58    412.1       0.0002   116       25       0.108        7.134     7.135     8.097


[Pair 1/6] vol=206.1 Å³, spg=123, dims=   7.135     4.048: 1 WP choices.
WP #1: spg=123, count=1, dof=6, n_wps=9, wyckoff=[['4i', '4i', '2h', '2h', '2e', '1c', '1a'], ['2g', '2g']]

[Pair 2/6] vol=206.1 Å³, spg=127, dims=   7.135     4.048: 2 WP choices.
WP #1: spg=127, count=2, dof=5, n_wps=4, wyckoff=[['8i', '4g', '4e'], ['4h']]
ID  1-2: * 20   7  127 P4/mbm         6.46 8i 4g 4e 4h ,  vol=206.1 Å³ 0.578, -7.760, 0.103, 0.040
ID  2-8: * 20   7  127 P4/mbm         6.46 8i 4g 4e 4h ,  vol=206.1 Å³ 0.989, -8.748, 0.002, 0.069  3.279,  0.999,  0.023, 0.2, 9.8s [best-energy-ok]
ID  3-13: * 20   7  127 P4/mbm         6.46 8i 4g 4e 4h ,  vol=206.1 Å³ 0.579, -7.760, 0.104, 0.087
ID  4-15: * 20   7  127 P4/mbm         6.46 8i 4g 4e 4h ,  vol=206.1 Å³ 0.988, -8.748, 0.002, 0.097  3.279,  0.999,  0.023, 0.2, 2.0s [best-energy-ok]
ID  5-17: * 20   7  127 P4/mbm         6.46 8i 4g 4e 4h ,  vol=206.1 Å³ 0.579, -7.759, 0.105, 0.080
ID  6-19: * 20   7  127 P4/mbm         6.46 8i 4g 4e 4h ,  vol=206.1 Å³ 0.988, -8.748, 0.002, 0.061  3.283,  0.999,  0.023, 0.2, 2.2s
ID  7-22: * 20   7  127 P4/mbm         6.46 8i 4g 4e 4h ,  vol=206.1 Å³ 0.988, -8.749, 0.002, 0.043  3.279,  0.999,  0.023, 0.2, 2.1s
ID  8-27: * 20   7  127 P4/mbm         6.46 8i 4g 4e 4h ,  vol=206.1 Å³ 0.988, -8.749, 0.002, 0.063  3.279,  0.999,  0.023, 0.2, 1.8s [best-energy-ok]
ID  9-29: * 20   7  127 P4/mbm         6.46 8i 4g 4e 4h ,  vol=206.1 Å³ 0.988, -8.748, 0.002, 0.061  3.279,  0.999,  0.023, 0.2, 2.0s [best-energy-ok]
ID 10-30: * 20   7  127 P4/mbm         6.46 8i 4g 4e 4h ,  vol=206.1 Å³ 0.988, -8.749, 0.002, 0.051  3.279,  0.999,  0.023, 0.2, 1.8s [best-energy-ok]
Metrics: Wr=3.2791, R2=0.9989, Chi2=0.0227, score=0.1821, accepted=True, E=-8.7485, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.2791, R2=0.9989, Chi2=0.0227
Best structure saved to 0510/cifs/Match_B4Gd_127.cif
Accepted solution: spg=127, Wr=3.2791, R2=0.9989, Chi2=0.0227, score=0.1821, E=-8.7485, dE=0.0000, 
Good fit found early: spg=127, R2=0.9989, Chi2=0.0227, dE_global=0.0000. Stopping search after pair 2/6 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 8m 05.4s
  2) Structure inference: 2m 03.3s
  Total: 10m 08.8s
Best solution: spg=127, Wr=3.2791, R2=0.9989, Chi2=0.0227, score=0.1821, E=-8.7485, dE=0.0000, 
Return best result in spg=127.
Best inferred-SG score observed: 0.1821