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F8HfNa3_139

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaF8HfNa3
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9985
Chi20.026
Rwp/Wr3.7894
Statusaccepted
Valid Structures18
Candidates2
Total Time5m 20.4s
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Search Details

Phase 1 SGs64
Phase 2 Pairs2
Refined Structures18
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank  9/64: spg=176 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 10/64: spg=173 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 11/64: spg=179 | Found 3 cell(s): vol=1403.0–1484.7 Å³
Phase 1 — rank 12/64: spg=178 | Found 3 cell(s): vol=1403.0–1484.7 Å³
Phase 1 — rank 13/64: spg=170 | Found 3 cell(s): vol=1403.0–1484.7 Å³
Phase 1 — rank 14/64: spg=169 | Found 3 cell(s): vol=1403.0–1484.7 Å³
Phase 1 — rank 15/64: spg=191 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 16/64: spg=190 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 17/64: spg=189 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 18/64: spg=187 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 19/64: spg=183 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 20/64: spg=177 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 21/64: spg=175 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 22/64: spg=174 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 23/64: spg=168 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 24/64: spg=181 | Found 3 cell(s): vol=1403.0–1484.7 Å³
Phase 1 — rank 25/64: spg=180 | Found 3 cell(s): vol=1403.0–1484.7 Å³
Phase 1 — rank 26/64: spg=172 | Found 3 cell(s): vol=1403.0–1484.7 Å³
Phase 1 — rank 27/64: spg=171 | Found 3 cell(s): vol=1403.0–1484.7 Å³
Phase 1 — rank 28/64: spg=165 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 29/64: spg=158 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 30/64: spg=164 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 31/64: spg=163 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 32/64: spg=162 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 33/64: spg=159 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 34/64: spg=157 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 35/64: spg=156 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 36/64: spg=150 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 37/64: spg=149 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 38/64: spg=147 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 39/64: spg=143 | Found 4 cell(s): vol=1292.3–1484.7 Å³
Phase 1 — rank 40/64: spg=154 | Found 3 cell(s): vol=1403.0–1484.7 Å³
Phase 1 — rank 41/64: spg=153 | Found 3 cell(s): vol=1403.0–1484.7 Å³
Phase 1 — rank 42/64: spg=152 | Found 3 cell(s): vol=1403.0–1484.7 Å³
Phase 1 — rank 43/64: spg=151 | Found 3 cell(s): vol=1403.0–1484.7 Å³
Phase 1 — rank 44/64: spg=145 | Found 3 cell(s): vol=1403.0–1484.7 Å³
Phase 1 — rank 45/64: spg=144 | Found 3 cell(s): vol=1403.0–1484.7 Å³
Phase 1 — rank 46/64: spg=139 | Found 5 cell(s): vol=312.1–1500.0 Å³
Phase 1 — rank 47/64: spg=121 | Found 5 cell(s): vol=312.1–1500.0 Å³
Phase 1 — rank 48/64: spg=119 | Found 5 cell(s): vol=312.1–1500.0 Å³
Phase 1 — rank 49/64: spg=107 | Found 5 cell(s): vol=312.1–1500.0 Å³
Phase 1 — rank 50/64: spg=97 | Found 5 cell(s): vol=312.1–1500.0 Å³
Phase 1 — rank 51/64: spg=87 | Found 5 cell(s): vol=312.1–1500.0 Å³
Phase 1 — rank 52/64: spg=82 | Found 5 cell(s): vol=312.1–1500.0 Å³
Phase 1 — rank 53/64: spg=79 | Found 5 cell(s): vol=312.1–1500.0 Å³
Phase 1 — rank 54/64: spg=122 | Found 3 cell(s): vol=1248.5–1500.0 Å³
Phase 1 — rank 55/64: spg=109 | Found 3 cell(s): vol=1248.5–1500.0 Å³
Phase 1 — rank 56/64: spg=98 | Found 3 cell(s): vol=1248.5–1500.0 Å³
Phase 1 — rank 57/64: spg=80 | Found 3 cell(s): vol=1248.5–1500.0 Å³
Phase 1 — rank 58/64: spg=141 | Found 2 cell(s): vol=1248.5–1435.9 Å³
Phase 1 — rank 59/64: spg=88 | Found 2 cell(s): vol=1248.5–1435.9 Å³
Phase 1 — rank 60/64: spg=142 | Found 1 cell(s): vol=1248.5 Å³
Phase 1 — rank 61/64: spg=140 | Found 1 cell(s): vol=1248.5 Å³
Phase 1 — rank 62/64: spg=120 | Found 1 cell(s): vol=1248.5 Å³
Phase 1 — rank 63/64: spg=110 | Found 1 cell(s): vol=1248.5 Å³
Phase 1 — rank 64/64: spg=108 | Found 1 cell(s): vol=1248.5 Å³
Phase 2: ranked 2 (cell, SPG) pair(s) from 64 seed SPG candidates. Volume range: 312.1–312.1 Å³ | Total candidates: 2
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     139   312.1       0.0006   15        0        0.051        5.380    10.784
2     1     121   312.1       0.0006   30        0        0.072        5.380    10.784


[Pair 1/2] vol=312.1 Å³, spg=139, dims=   5.380    10.784: 1 WP choices.
WP #1: spg=139, count=2, dof=2, n_wps=4, wyckoff=[['16m'], ['2b'], ['4d', '2a']]
ID  1-1: * 24   4  139 I4/mmm         4.25 16m 2b 4d 2a ,  vol=312.1 Å³ 0.980, -5.430, 0.008, 0.121  3.790,  0.999,  0.026, -0.0, 9.5s [best-energy-ok]
ID  2-3: * 24   4  139 I4/mmm         4.25 16m 2b 4d 2a ,  vol=312.1 Å³ 0.980, -5.430, 0.006, 0.051  3.790,  0.999,  0.026, -0.0, 2.1s
ID  3-4: * 24   4  139 I4/mmm         4.25 16m 2b 4d 2a ,  vol=312.1 Å³ 0.980, -5.428, 0.012, 0.268  3.789,  0.999,  0.026, -0.0, 1.9s [best-energy-ok]
ID  4-5: * 24   4  139 I4/mmm         4.25 16m 2b 4d 2a ,  vol=312.1 Å³ 0.980, -5.430, 0.008, 0.121  3.790,  0.999,  0.026, -0.0, 1.9s
ID  5-11: * 24   4  139 I4/mmm         4.25 16m 2b 4d 2a ,  vol=312.1 Å³ 0.980, -5.428, 0.012, 0.268  3.789,  0.999,  0.026, -0.0, 2.3s
ID  6-14: * 24   4  139 I4/mmm         4.25 16m 2b 4d 2a ,  vol=312.1 Å³ 0.981, -5.430, 0.004, 0.035  3.791,  0.999,  0.026, -0.0, 2.0s
ID  7-15: * 24   4  139 I4/mmm         4.25 16m 2b 4d 2a ,  vol=312.1 Å³ 0.980, -5.430, 0.006, 0.051  3.790,  0.999,  0.026, -0.0, 2.1s
ID  8-18: * 24   4  139 I4/mmm         4.25 16m 2b 4d 2a ,  vol=312.1 Å³ 0.980, -5.430, 0.008, 0.121  3.790,  0.999,  0.026, -0.0, 2.4s
ID  9-19: * 24   4  139 I4/mmm         4.25 16m 2b 4d 2a ,  vol=312.1 Å³ 0.981, -5.430, 0.003, 0.071  3.791,  0.999,  0.026, -0.0, 2.1s
ID 10-23: * 24   4  139 I4/mmm         4.25 16m 2b 4d 2a ,  vol=312.1 Å³ 0.981, -5.430, 0.003, 0.071  3.791,  0.999,  0.026, -0.0, 2.2s
ID 11-24: * 24   4  139 I4/mmm         4.25 16m 2b 4d 2a ,  vol=312.1 Å³ 0.981, -5.430, 0.004, 0.035  3.791,  0.999,  0.026, -0.0, 2.0s
ID 12-26: * 24   4  139 I4/mmm         4.25 16m 2b 4d 2a ,  vol=312.1 Å³ 0.980, -5.430, 0.006, 0.051  3.790,  0.999,  0.026, -0.0, 2.4s
ID 13-27: * 24   4  139 I4/mmm         4.25 16m 2b 4d 2a ,  vol=312.1 Å³ 0.980, -5.428, 0.012, 0.268  3.789,  0.999,  0.026, -0.0, 2.1s
ID 14-28: * 24   4  139 I4/mmm         4.25 16m 2b 4d 2a ,  vol=312.1 Å³ 0.980, -5.430, 0.008, 0.121  3.790,  0.999,  0.026, -0.0, 2.1s
ID 15-32: * 24   4  139 I4/mmm         4.25 16m 2b 4d 2a ,  vol=312.1 Å³ 0.981, -5.430, 0.003, 0.071  3.791,  0.999,  0.026, -0.0, 2.4s
ID 16-35: * 24   4  139 I4/mmm         4.25 16m 2b 4d 2a ,  vol=312.1 Å³ 0.981, -5.430, 0.003, 0.071  3.791,  0.999,  0.026, -0.0, 2.3s
ID 17-43: * 24   4  139 I4/mmm         4.25 16m 2b 4d 2a ,  vol=312.1 Å³ 0.981, -5.430, 0.004, 0.035  3.791,  0.999,  0.026, -0.0, 2.1s
ID 18-44: * 24   4  139 I4/mmm         4.25 16m 2b 4d 2a ,  vol=312.1 Å³ 0.980, -5.428, 0.012, 0.268  3.789,  0.999,  0.026, -0.0, 2.3s
Metrics: Wr=3.7894, R2=0.9985, Chi2=0.0260, score=-0.0232, accepted=True, E=-5.4279, dE=0.0024
Early stop: excellent solution found.

Final refinement results: Wr=3.7894, R2=0.9985, Chi2=0.0260
Best structure saved to 0510/cifs/Match_F8HfNa3_139.cif
Accepted solution: spg=139, Wr=3.7894, R2=0.9985, Chi2=0.0260, score=-0.0232, E=-5.4279, dE=0.0024, 
Good fit found early: spg=139, R2=0.9985, Chi2=0.0260, dE_global=0.0024. Stopping search after pair 1/2 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 1m 37.6s
  2) Structure inference: 3m 42.9s
  Total: 5m 20.4s
Best solution: spg=139, Wr=3.7894, R2=0.9985, Chi2=0.0260, score=-0.0232, E=-5.4279, dE=0.0024, 
Return best result in spg=139.
Best inferred-SG score observed: -0.0232