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B2Co3Fe3_4

Solved Structure

No saved CIF is available for this run. The log and PXRD CSV remain available for inspection.
Energy-R2 Fit

No Energy-R2 PNG is available for this run.
Run Summary

FormulaB2Co3Fe3
Crystal Systemmonoclinic
Input SG4
Solved SGn/a
R2n/a
Chi2n/a
Rwp/Wrn/a
Statusno_saved_cif
Valid Structures42
Candidates16
Total Time1h 52m 15.2s
Download PXRD CSV Download Log
Search Details

Phase 1 SGs91
Phase 2 Pairs10
Refined Structures7
Refine Failures2
More than one attempt reached and Stop further generation.
Log Preview

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     59    155.0       0.0004   40        21       0.037        4.428     6.634     5.276
2     1     59    155.0       0.0004   40        21       0.037        6.634     4.428     5.276
3     1     64    619.9       0.0004   104       17       0.107       13.267     8.856     5.276
4     2     47    310.0       0.0004   140       30       0.115        6.634     8.856     5.276
5     2     47    310.0       0.0004   140       30       0.115        8.856     6.634     5.276
6     2     47    310.0       0.0004   168       30       0.126        5.276     8.856     6.634
7     2     47    310.0       0.0004   168       30       0.126        8.856     5.276     6.634
8     2     47    310.0       0.0004   224       30       0.145        6.634     5.276     8.856
9     2     47    310.0       0.0004   224       30       0.145        5.276     6.634     8.856
10    1     64    619.9       0.0141   104       11       0.365        8.856    13.267     5.276


[Pair 1/10] vol=155.0 Å³, spg=59, dims=   4.428     6.634     5.276: 1 WP choices.
WP #1: spg=59, count=1, dof=8, n_wps=8, wyckoff=[['2b', '2a'], ['2b', '2b', '2a'], ['2b', '2a', '2a']]

[Pair 2/10] vol=155.0 Å³, spg=59, dims=   6.634     4.428     5.276: 1 WP choices.
WP #1: spg=59, count=1, dof=8, n_wps=8, wyckoff=[['2b', '2a'], ['2b', '2b', '2a'], ['2b', '2a', '2a']]

[Pair 3/10] vol=619.9 Å³, spg=64, dims=  13.267     8.856     5.276: 1 WP choices.
WP #1: spg=64, count=3, dof=12, n_wps=6, wyckoff=[['8d', '8d'], ['16g', '8f'], ['16g', '8f']]
ID  1-3: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.503, -7.321, 0.137, 0.083
ID  2-5: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.620, -7.447, 0.073, 0.088
ID  3-8: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.732, -6.573, 0.038, 0.071
ID  4-16: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.770, -7.236, 0.090, 0.067 83.673,  0.241, 27.431, -38.6, 17.0s
ID  5-19: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.603, -7.450, 0.072, 0.088
ID  6-27: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.748, -7.235, 0.091, 0.251 86.224,  0.194, 29.129, -40.0, 7.8s
ID  7-29: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.627, -7.446, 0.073, 0.054
ID  8-31: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.598, -7.473, 0.067, 0.096
ID  9-35: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.597, -7.472, 0.068, 0.273
ID 10-36: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.626, -7.447, 0.073, 0.052
ID 11-39: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.540, -7.442, 0.064, 0.071
ID 12-41: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.750, -7.235, 0.090, 0.154 86.118,  0.196, 29.058, -40.0, 8.0s
ID 13-42: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.526, -7.438, 0.067, 0.363
ID 14-47: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.598, -7.473, 0.067, 0.089
ID 15-49: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.503, -7.321, 0.136, 0.069
ID 16-50: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.574, -7.371, 0.139, 0.068
ID 17-57: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.589, -7.472, 0.068, 0.082
ID 18-59: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.522, -7.393, 0.137, 0.070
ID 19-60: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.664, -7.043, 0.185, 0.079
ID 20-61: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.626, -7.447, 0.072, 0.099
ID 21-65: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.594, -7.473, 0.068, 0.080
ID 22-68: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.528, -7.321, 0.150, 0.082
ID 23-69: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.538, -7.442, 0.065, 0.069
ID 24-71: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.596, -7.473, 0.067, 0.056
ID 25-72: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.608, -7.450, 0.071, 0.090
ID 26-80: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.753, -7.235, 0.091, 0.099 85.867,  0.201, 28.889, -39.8, 9.2s
ID 27-81: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.596, -7.472, 0.068, 0.080
ID 28-82: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.585, -7.472, 0.068, 0.090
ID 29-87: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.601, -7.473, 0.068, 0.080
ID 30-90: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.622, -7.447, 0.073, 0.087
ID 31-94: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.577, -7.472, 0.068, 0.099
ID 32-104: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.536, -7.442, 0.063, 0.042

[Pair 4/10] vol=310.0 Å³, spg=47, dims=   6.634     8.856     5.276: 2 WP choices.
WP #1: spg=47, count=3, dof=14, n_wps=18, wyckoff=[['2t', '2s', '2r', '2q'], ['2t', '2s', '2s', '2r', '2r', '2q'], ['2t', '2t', '2q', '2q', '1g', '1e', '1d', '1b']]
WP #2: spg=47, count=3, dof=14, n_wps=18, wyckoff=[['2t', '2s', '2r', '2q'], ['2t', '2t', '2q', '2q', '1g', '1e', '1d', '1b'], ['2t', '2s', '2s', '2r', '2r', '2q']]

[Pair 5/10] vol=310.0 Å³, spg=47, dims=   8.856     6.634     5.276: 2 WP choices.
WP #1: spg=47, count=3, dof=14, n_wps=18, wyckoff=[['2t', '2s', '2r', '2q'], ['2t', '2s', '2s', '2r', '2r', '2q'], ['2t', '2t', '2q', '2q', '1g', '1e', '1d', '1b']]
WP #2: spg=47, count=3, dof=14, n_wps=18, wyckoff=[['2t', '2s', '2r', '2q'], ['2t', '2t', '2q', '2q', '1g', '1e', '1d', '1b'], ['2t', '2s', '2s', '2r', '2r', '2q']]

[Pair 6/10] vol=310.0 Å³, spg=47, dims=   5.276     8.856     6.634: 2 WP choices.
WP #1: spg=47, count=3, dof=14, n_wps=18, wyckoff=[['2t', '2s', '2r', '2q'], ['2t', '2s', '2s', '2r', '2r', '2q'], ['2t', '2t', '2q', '2q', '1g', '1e', '1d', '1b']]
WP #2: spg=47, count=3, dof=14, n_wps=18, wyckoff=[['2t', '2s', '2r', '2q'], ['2t', '2t', '2q', '2q', '1g', '1e', '1d', '1b'], ['2t', '2s', '2s', '2r', '2r', '2q']]

[Pair 7/10] vol=310.0 Å³, spg=47, dims=   8.856     5.276     6.634: 2 WP choices.
WP #1: spg=47, count=3, dof=14, n_wps=18, wyckoff=[['2t', '2s', '2r', '2q'], ['2t', '2s', '2s', '2r', '2r', '2q'], ['2t', '2t', '2q', '2q', '1g', '1e', '1d', '1b']]
WP #2: spg=47, count=3, dof=14, n_wps=18, wyckoff=[['2t', '2s', '2r', '2q'], ['2t', '2t', '2q', '2q', '1g', '1e', '1d', '1b'], ['2t', '2s', '2s', '2r', '2r', '2q']]

[Pair 8/10] vol=310.0 Å³, spg=47, dims=   6.634     5.276     8.856: 2 WP choices.
WP #1: spg=47, count=3, dof=14, n_wps=18, wyckoff=[['2t', '2s', '2r', '2q'], ['2t', '2s', '2s', '2r', '2r', '2q'], ['2t', '2t', '2q', '2q', '1g', '1e', '1d', '1b']]
WP #2: spg=47, count=3, dof=14, n_wps=18, wyckoff=[['2t', '2s', '2r', '2q'], ['2t', '2t', '2q', '2q', '1g', '1e', '1d', '1b'], ['2t', '2s', '2s', '2r', '2r', '2q']]

[Pair 9/10] vol=310.0 Å³, spg=47, dims=   5.276     6.634     8.856: 2 WP choices.
WP #1: spg=47, count=3, dof=14, n_wps=18, wyckoff=[['2t', '2s', '2r', '2q'], ['2t', '2s', '2s', '2r', '2r', '2q'], ['2t', '2t', '2q', '2q', '1g', '1e', '1d', '1b']]
WP #2: spg=47, count=3, dof=14, n_wps=18, wyckoff=[['2t', '2s', '2r', '2q'], ['2t', '2t', '2q', '2q', '1g', '1e', '1d', '1b'], ['2t', '2s', '2s', '2r', '2r', '2q']]

[Pair 10/10] vol=619.9 Å³, spg=64, dims=   8.856    13.267     5.276: 1 WP choices.
WP #1: spg=64, count=3, dof=12, n_wps=6, wyckoff=[['8d', '8d'], ['16g', '8f'], ['16g', '8f']]
ID 33-16: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.551, -7.472, 0.068, 0.110
ID 34-21: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.797, -7.256, 0.073, 0.062 83.563,  0.243, 27.360, -38.5, 27.1s
ID 35-27: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.677, -7.248, 0.110, 0.052
ID 36-42: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.808, -7.257, 0.062, 0.088 86.793,  0.183, 29.515, -40.3, 19.0s
ID 37-49: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.681, -7.248, 0.110, 0.047
ID 38-55: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.818, -7.237, 0.093, 0.070 85.749,  0.203, 28.810, -39.8, 19.3s
ID 39-57: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.681, -7.266, 0.111, 0.067
  Refinement failed; continuing search without refined metrics.
ID 40-59: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.771, -7.156, 0.133, 0.094 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 41-69: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.754, -7.245, 0.067, 0.094 [refine-failed]
ID 42-94: * 64  15   64 Cmce           7.84 8d 8d 16g 8f 16g 8f ,  vol=619.9 Å³ 0.584, -7.479, 0.059, 0.058
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 26m 15.2s
  2) Structure inference: 1h 25m 60.0s
  Total: 1h 52m 15.2s