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B4Fe9Ir3_6

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaB4Fe9Ir3
Crystal Systemmonoclinic
Input SG6
Solved SG25
R20.2476
Chi230.6769
Rwp/Wr84.1674
Statusbest_result
Valid Structures12
Candidates12
Total Time2h 6m 20.5s
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Search Details

Phase 1 SGs31
Phase 2 Pairs3
Refined Structures4
Refine Failures0
More than one attempt reached and Stop further generation.
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Phase 1 — rank  4/31: spg=25 | Found 24 cell(s): vol=168.9–1188.4 Å³
Phase 1 — rank  5/31: spg=16 | Found 8 cell(s): vol=168.9–1188.4 Å³
Phase 1 — rank  6/31: spg=17 | Found 11 cell(s): vol=337.8–1188.4 Å³
Phase 1 — rank  7/31: spg=51 | Found 20 cell(s): vol=337.8–1188.4 Å³
Phase 1 — rank  8/31: spg=28 | Found 20 cell(s): vol=337.8–1188.4 Å³
Phase 1 — rank  9/31: spg=26 | Found 10 cell(s): vol=337.8–1188.4 Å³
Phase 1 — rank 10/31: spg=18 | Found 5 cell(s): vol=675.6 Å³
Phase 1 — rank 11/31: spg=59 | Found 6 cell(s): vol=675.6 Å³
Phase 1 — rank 12/31: spg=57 | Found 6 cell(s): vol=675.6 Å³
Phase 1 — rank 13/31: spg=55 | Found 6 cell(s): vol=675.6 Å³
Phase 1 — rank 14/31: spg=54 | Found 6 cell(s): vol=675.6 Å³
Phase 1 — rank 15/31: spg=53 | Found 6 cell(s): vol=675.6 Å³
Phase 1 — rank 16/31: spg=50 | Found 6 cell(s): vol=675.6 Å³
Phase 1 — rank 17/31: spg=39 | Found 6 cell(s): vol=675.6 Å³
Phase 1 — rank 18/31: spg=38 | Found 6 cell(s): vol=675.6 Å³
Phase 1 — rank 19/31: spg=32 | Found 6 cell(s): vol=675.6 Å³
Phase 1 — rank 20/31: spg=31 | Found 6 cell(s): vol=675.6 Å³
Phase 1 — rank 21/31: spg=30 | Found 6 cell(s): vol=675.6 Å³
Phase 1 — rank 22/31: spg=29 | Found 6 cell(s): vol=675.6 Å³
Phase 1 — rank 23/31: spg=67 | Found 6 cell(s): vol=675.6 Å³
Phase 1 — rank 24/31: spg=65 | Found 6 cell(s): vol=675.6 Å³
Phase 1 — rank 25/31: spg=35 | Found 6 cell(s): vol=675.6 Å³
Phase 1 — rank 26/31: spg=21 | Found 3 cell(s): vol=675.6 Å³
Phase 1 — rank 27/31: spg=20 | Found 1 cell(s): vol=675.6 Å³
Phase 1 — rank 28/31: spg=19 | Found 1 cell(s): vol=675.6 Å³
Phase 1 — rank 29/31: spg=12 | Found 15 cell(s): vol=536.6–1071.8 Å³
Phase 1 — rank 30/31: spg=8 | Found 15 cell(s): vol=536.6–1071.8 Å³
Phase 1 — rank 31/31: spg=5 | Found 15 cell(s): vol=536.6–1071.8 Å³
Phase 2: ranked 3 (cell, SPG) pair(s) from 31 seed SPG candidates. Volume range: 168.9–168.9 Å³ | Total candidates: 12
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     4     25    168.9       0.0009   268       6        0.059        6.948     5.439     4.470
2     4     25    168.9       0.0009   326       6        0.065        4.470     6.948     5.439
3     4     25    168.9       0.0009   372       6        0.070        4.470     5.439     6.948


[Pair 1/3] vol=168.9 Å³, spg=25, dims=   6.948     5.439     4.470: 4 WP choices.
WP #1: spg=25, count=1, dof=16, n_wps=12, wyckoff=[['2h', '1b', '1a'], ['2h', '2e', '2e', '1b', '1b', '1b'], ['1d', '1d', '1a']]
WP #2: spg=25, count=1, dof=16, n_wps=10, wyckoff=[['2h', '1b', '1a'], ['2h', '2h', '2g', '2g', '1d'], ['2g', '1c']]
WP #3: spg=25, count=1, dof=16, n_wps=16, wyckoff=[['1d', '1c', '1b', '1a'], ['1d', '1d', '1c', '1c', '1b', '1b', '1a', '1a', '1a'], ['1d', '1c', '1b']]
WP #4: spg=25, count=1, dof=16, n_wps=16, wyckoff=[['1d', '1d', '1b', '1b'], ['1d', '1d', '1c', '1c', '1c', '1b', '1a', '1a', '1a'], ['1d', '1b', '1b']]

[Pair 2/3] vol=168.9 Å³, spg=25, dims=   4.470     6.948     5.439: 4 WP choices.
WP #1: spg=25, count=1, dof=16, n_wps=10, wyckoff=[['2h', '1b', '1a'], ['2h', '2h', '2g', '2g', '1d'], ['2g', '1c']]
ID  1-6: * 16  19   25 Pmm2          11.04 2h 1b 1a 2h 2h 2g 2g 1d 2g 1c ,  vol=168.9 Å³ 0.605, -7.579, 0.180, 0.100
ID  2-228: * 16  19   25 Pmm2          11.04 2h 1b 1a 2h 2h 2g 2g 1d 2g 1c ,  vol=168.9 Å³ 0.627, -7.405, 0.226, 0.063
WP #2: spg=25, count=1, dof=16, n_wps=16, wyckoff=[['1d', '1c', '1b', '1a'], ['1d', '1d', '1c', '1c', '1b', '1b', '1a', '1a', '1a'], ['1d', '1c', '1b']]
WP #3: spg=25, count=1, dof=16, n_wps=16, wyckoff=[['1d', '1d', '1b', '1b'], ['1d', '1d', '1c', '1c', '1c', '1b', '1a', '1a', '1a'], ['1d', '1b', '1b']]
WP #4: spg=25, count=1, dof=16, n_wps=12, wyckoff=[['2h', '1b', '1a'], ['2h', '2e', '2e', '1b', '1b', '1b'], ['1d', '1d', '1a']]

[Pair 3/3] vol=168.9 Å³, spg=25, dims=   4.470     5.439     6.948: 4 WP choices.
WP #1: spg=25, count=1, dof=16, n_wps=16, wyckoff=[['1d', '1c', '1b', '1a'], ['1d', '1d', '1c', '1c', '1b', '1b', '1a', '1a', '1a'], ['1d', '1c', '1b']]
WP #2: spg=25, count=1, dof=16, n_wps=16, wyckoff=[['1d', '1d', '1b', '1b'], ['1d', '1d', '1c', '1c', '1c', '1b', '1a', '1a', '1a'], ['1d', '1b', '1b']]
WP #3: spg=25, count=1, dof=16, n_wps=12, wyckoff=[['2h', '1b', '1a'], ['2h', '2e', '2e', '1b', '1b', '1b'], ['1d', '1d', '1a']]
WP #4: spg=25, count=1, dof=16, n_wps=10, wyckoff=[['2h', '1b', '1a'], ['2h', '2h', '2g', '2g', '1d'], ['2g', '1c']]
ID  3-40: * 16  19   25 Pmm2          11.04 2h 1b 1a 2h 2h 2g 2g 1d 2g 1c ,  vol=168.9 Å³ 0.702, -7.504, 0.170, 0.094 84.167,  0.248, 30.677, -39.4, 32.7s [best-energy-ok]
ID  4-48: * 16  19   25 Pmm2          11.04 2h 1b 1a 2h 2h 2g 2g 1d 2g 1c ,  vol=168.9 Å³ 0.674, -7.569, 0.177, 0.080
ID  5-136: * 16  19   25 Pmm2          11.04 2h 1b 1a 2h 2h 2g 2g 1d 2g 1c ,  vol=168.9 Å³ 0.719, -7.416, 0.192, 0.094 85.064,  0.232, 31.334, -39.9, 6.7s
ID  6-250: * 16  19   25 Pmm2          11.04 2h 1b 1a 2h 2h 2g 2g 1d 2g 1c ,  vol=168.9 Å³ 0.674, -7.569, 0.179, 0.098
Metrics: Wr=84.1674, R2=0.2476, Chi2=30.6769, score=-39.4309, accepted=False, E=-7.5039, dE=0.0747

Final refinement results: Wr=84.1674, R2=0.2476, Chi2=30.6769
Best structure saved to 0518/cifs/Match_B4Fe9Ir3_25.cif

[Pair 1/3] vol=168.9 Å³, spg=25, dims=   6.948     5.439     4.470: 4 WP choices.
WP #1: spg=25, count=1, dof=16, n_wps=12, wyckoff=[['2h', '1b', '1a'], ['2h', '2e', '2e', '1b', '1b', '1b'], ['1d', '1d', '1a']]
WP #2: spg=25, count=1, dof=16, n_wps=10, wyckoff=[['2h', '1b', '1a'], ['2h', '2h', '2g', '2g', '1d'], ['2g', '1c']]
WP #3: spg=25, count=1, dof=16, n_wps=16, wyckoff=[['1d', '1c', '1b', '1a'], ['1d', '1d', '1c', '1c', '1b', '1b', '1a', '1a', '1a'], ['1d', '1c', '1b']]
WP #4: spg=25, count=1, dof=16, n_wps=16, wyckoff=[['1d', '1d', '1b', '1b'], ['1d', '1d', '1c', '1c', '1c', '1b', '1a', '1a', '1a'], ['1d', '1b', '1b']]

[Pair 2/3] vol=168.9 Å³, spg=25, dims=   4.470     6.948     5.439: 4 WP choices.
WP #1: spg=25, count=1, dof=16, n_wps=10, wyckoff=[['2h', '1b', '1a'], ['2h', '2h', '2g', '2g', '1d'], ['2g', '1c']]
ID  7-6: * 16  19   25 Pmm2          11.04 2h 1b 1a 2h 2h 2g 2g 1d 2g 1c ,  vol=168.9 Å³ 0.605, -7.579, 0.180, 0.100
ID  8-228: * 16  19   25 Pmm2          11.04 2h 1b 1a 2h 2h 2g 2g 1d 2g 1c ,  vol=168.9 Å³ 0.627, -7.405, 0.226, 0.063
WP #2: spg=25, count=1, dof=16, n_wps=16, wyckoff=[['1d', '1c', '1b', '1a'], ['1d', '1d', '1c', '1c', '1b', '1b', '1a', '1a', '1a'], ['1d', '1c', '1b']]
WP #3: spg=25, count=1, dof=16, n_wps=16, wyckoff=[['1d', '1d', '1b', '1b'], ['1d', '1d', '1c', '1c', '1c', '1b', '1a', '1a', '1a'], ['1d', '1b', '1b']]
WP #4: spg=25, count=1, dof=16, n_wps=12, wyckoff=[['2h', '1b', '1a'], ['2h', '2e', '2e', '1b', '1b', '1b'], ['1d', '1d', '1a']]

[Pair 3/3] vol=168.9 Å³, spg=25, dims=   4.470     5.439     6.948: 4 WP choices.
WP #1: spg=25, count=1, dof=16, n_wps=16, wyckoff=[['1d', '1c', '1b', '1a'], ['1d', '1d', '1c', '1c', '1b', '1b', '1a', '1a', '1a'], ['1d', '1c', '1b']]
WP #2: spg=25, count=1, dof=16, n_wps=16, wyckoff=[['1d', '1d', '1b', '1b'], ['1d', '1d', '1c', '1c', '1c', '1b', '1a', '1a', '1a'], ['1d', '1b', '1b']]
WP #3: spg=25, count=1, dof=16, n_wps=12, wyckoff=[['2h', '1b', '1a'], ['2h', '2e', '2e', '1b', '1b', '1b'], ['1d', '1d', '1a']]
WP #4: spg=25, count=1, dof=16, n_wps=10, wyckoff=[['2h', '1b', '1a'], ['2h', '2h', '2g', '2g', '1d'], ['2g', '1c']]
ID  9-40: * 16  19   25 Pmm2          11.04 2h 1b 1a 2h 2h 2g 2g 1d 2g 1c ,  vol=168.9 Å³ 0.702, -7.504, 0.170, 0.094 84.167,  0.248, 30.677, -39.4, 24.1s [best-energy-ok]
ID 10-48: * 16  19   25 Pmm2          11.04 2h 1b 1a 2h 2h 2g 2g 1d 2g 1c ,  vol=168.9 Å³ 0.674, -7.569, 0.177, 0.080
ID 11-136: * 16  19   25 Pmm2          11.04 2h 1b 1a 2h 2h 2g 2g 1d 2g 1c ,  vol=168.9 Å³ 0.719, -7.416, 0.192, 0.094 85.064,  0.232, 31.334, -39.9, 7.3s
ID 12-250: * 16  19   25 Pmm2          11.04 2h 1b 1a 2h 2h 2g 2g 1d 2g 1c ,  vol=168.9 Å³ 0.674, -7.569, 0.179, 0.098
Metrics: Wr=84.1674, R2=0.2476, Chi2=30.6769, score=-39.4309, accepted=False, E=-7.5039, dE=0.0747

Final refinement results: Wr=84.1674, R2=0.2476, Chi2=30.6769
Best structure saved to 0518/cifs/Match_B4Fe9Ir3_25.cif
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 6m 09.5s
  2) Structure inference: 2h 0m 11.0s
  Total: 2h 6m 20.5s
No acceptance; return best result in spg=25
Best inferred-SG score observed: -39.4309