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Nb5P4Pd4_87

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaNb5P4Pd4
Crystal Systemtetragonal
Input SG87
Solved SG87
R20.9984
Chi20.0166
Rwp/Wr4.0022
Statusaccepted
Valid Structures38
Candidates11
Total Time29m 09.0s
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Search Details

Phase 1 SGs130
Phase 2 Pairs6
Refined Structures18
Refine Failures8
Reached maximum structure limit and Stop further generation.
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Phase 1 — rank 107/130: spg=63 | Found 17 cell(s): vol=684.2–1399.4 Å³
Phase 1 — rank 108/130: spg=36 | Found 17 cell(s): vol=684.2–1399.4 Å³
Phase 1 — rank 109/130: spg=66 | Found 9 cell(s): vol=797.7–1399.4 Å³
Phase 1 — rank 110/130: spg=37 | Found 9 cell(s): vol=797.7–1399.4 Å³
Phase 1 — rank 111/130: spg=67 | Found 9 cell(s): vol=684.2–1399.4 Å³
Phase 1 — rank 112/130: spg=64 | Found 8 cell(s): vol=684.2–1399.4 Å³
Phase 1 — rank 113/130: spg=68 | Found 7 cell(s): vol=797.7–1399.4 Å³
Phase 1 — rank 114/130: spg=69 | Found 3 cell(s): vol=797.7 Å³
Phase 1 — rank 115/130: spg=42 | Found 3 cell(s): vol=797.7 Å³
Phase 1 — rank 116/130: spg=22 | Found 1 cell(s): vol=797.7 Å³
Phase 1 — rank 117/130: spg=71 | Found 13 cell(s): vol=398.9–1368.0 Å³
Phase 1 — rank 118/130: spg=44 | Found 13 cell(s): vol=398.9–1368.0 Å³
Phase 1 — rank 119/130: spg=24 | Found 4 cell(s): vol=398.9–1368.0 Å³
Phase 1 — rank 120/130: spg=23 | Found 4 cell(s): vol=398.9–1368.0 Å³
Phase 1 — rank 121/130: spg=74 | Found 10 cell(s): vol=398.9–1368.0 Å³
Phase 1 — rank 122/130: spg=46 | Found 10 cell(s): vol=398.9–1368.0 Å³
Phase 1 — rank 123/130: spg=73 | Found 3 cell(s): vol=1368.0 Å³
Phase 1 — rank 124/130: spg=72 | Found 3 cell(s): vol=1368.0 Å³
Phase 1 — rank 125/130: spg=45 | Found 3 cell(s): vol=1368.0 Å³
Phase 1 — rank 126/130: spg=15 | Found 4 cell(s): vol=398.1–606.8 Å³
Phase 1 — rank 127/130: spg=9 | Found 4 cell(s): vol=398.1–606.8 Å³
Phase 1 — rank 128/130: spg=12 | Found 8 cell(s): vol=398.1–997.0 Å³
Phase 1 — rank 129/130: spg=8 | Found 8 cell(s): vol=398.1–997.0 Å³
Phase 1 — rank 130/130: spg=5 | Found 8 cell(s): vol=398.1–997.0 Å³
Phase 2: ranked 6 (cell, SPG) pair(s) from 130 seed SPG candidates. Volume range: 398.1–410.5 Å³ | Total candidates: 11
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     87    398.8       0.0002   60        5        0.025       10.458     3.646
2     2     12    399.0       0.0002   246       7        0.052       14.800     3.646    10.455    45.020
3     2     12    399.3       0.0004   160       6        0.052       11.094    10.456     3.647    70.750
4     2     12    398.1       0.0017   148       6        0.094        3.647    14.752     9.203    53.520
5     2     12    399.5       0.0030   128       8        0.124        3.646    14.808     7.622    76.140
6     2     12    410.5       0.0634   150       11       0.533       10.536    10.468     3.748    83.190


[Pair 1/6] vol=398.8 Å³, spg=87, dims=  10.458     3.646: 1 WP choices.
WP #1: spg=87, count=4, dof=6, n_wps=4, wyckoff=[['8h', '2b'], ['8h'], ['8h']]
ID  1-3: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.906, -7.557, 0.024, 0.073 29.415,  0.911,  0.898, -10.6, 14.1s [best-energy-ok]
ID  2-4: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.985, -7.888, 0.004, 0.074  4.002,  0.998,  0.017, -0.1, 4.1s [best-energy-ok]
ID  3-5: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.756, -7.431, 0.049, 0.070 81.608,  0.314,  6.910, -33.6, 2.1s
ID  4-6: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.899, -7.559, 0.029, 0.085 24.905,  0.936,  0.643, -8.7, 8.6s
ID  5-11: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.807, -7.129, 0.096, 0.091 68.005,  0.524,  4.798, -27.4, 28.9s
ID  6-12: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.897, -7.574, 0.130, 0.079 22.988,  0.946,  0.548, -7.9, 43.7s
ID  7-13: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.703, -7.489, 0.163, 0.071 85.199,  0.253,  7.531, -35.2, 7.7s
ID  8-14: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.734, -7.118, 0.161, 0.056
ID  9-15: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.971, -7.655, 0.042, 0.089  6.906,  0.995,  0.049, -1.3, 4.2s
ID 10-18: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.969, -7.655, 0.039, 0.080  7.177,  0.995,  0.053, -1.4, 4.1s
ID 11-20: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.594, -7.187, 0.131, 0.090
ID 12-22: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.727, -7.490, 0.166, 0.070 83.035,  0.290,  7.153, -34.2, 4.8s
ID 13-24: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.692, -7.524, 0.086, 0.098
  Refinement failed; continuing search without refined metrics.
ID 14-26: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.846, -7.001, 0.206, 0.077 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 15-27: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.897, -7.574, 0.130, 0.041 [refine-failed]
ID 16-28: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.586, -7.187, 0.132, 0.089
ID 17-29: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.523, -7.276, 0.175, 0.073
ID 18-30: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.489, -6.472, 0.245, 0.071
ID 19-31: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.685, -7.357, 0.102, 0.089
ID 20-33: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.903, -7.649, 0.000, 0.091 14.764,  0.978,  0.226, -4.5, 33.8s
ID 21-36: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.908, -7.557, 0.024, 0.074 15.294,  0.976,  0.243, -4.7, 7.4s
ID 22-37: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.975, -7.655, 0.038, 0.062  6.907,  0.995,  0.049, -1.3, 3.4s
ID 23-40: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.899, -7.574, 0.132, 0.079 25.338,  0.934,  0.666, -8.9, 35.1s
  Refinement failed; continuing search without refined metrics.
ID 24-43: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.880, -7.504, 0.112, 0.058 [refine-failed]
ID 25-44: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.521, -7.276, 0.175, 0.067
ID 26-45: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.690, -7.524, 0.086, 0.070
ID 27-46: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.782, -7.128, 0.099, 0.054 72.830,  0.454,  5.503, -29.6, 37.2s
  Refinement failed; continuing search without refined metrics.
ID 28-47: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.910, -7.510, 0.098, 0.091 [refine-failed]
ID 29-48: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.521, -7.276, 0.174, 0.077
ID 30-49: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.590, -7.235, 0.122, 0.090
ID 31-50: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.752, -7.462, 0.079, 0.079 80.752,  0.329,  6.765, -33.2, 12.2s
  Refinement failed; continuing search without refined metrics.
ID 32-51: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.884, -7.270, 0.132, 0.084 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 33-52: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.912, -7.510, 0.098, 0.079 [refine-failed]
ID 34-54: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.970, -7.655, 0.039, 0.067  6.906,  0.995,  0.049, -1.3, 13.5s
  Refinement failed; continuing search without refined metrics.
ID 35-55: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.910, -7.510, 0.100, 0.053 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 36-58: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.911, -7.510, 0.098, 0.068 [refine-failed]
ID 37-59: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.506, -7.396, 0.147, 0.069
ID 38-60: * 26   8   87 I4/m           8.45 8h 2b 8h 8h ,  vol=398.8 Å³ 0.904, -7.649, 0.001, 0.091 14.541,  0.978,  0.219, -4.4, 24.4s
Metrics: Wr=4.0022, R2=0.9984, Chi2=0.0166, score=-0.1067, accepted=True, E=-7.8879, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=4.0022, R2=0.9984, Chi2=0.0166
Best structure saved to 0510/cifs/Match_Nb5P4Pd4_87.cif
Accepted solution: spg=87, Wr=4.0022, R2=0.9984, Chi2=0.0166, score=-0.1067, E=-7.8879, dE=0.0000, 
Good fit found early: spg=87, R2=0.9984, Chi2=0.0166, dE_global=0.0000. Stopping search after pair 1/6 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 7m 46.2s
  2) Structure inference: 21m 22.7s
  Total: 29m 09.0s
Best solution: spg=87, Wr=4.0022, R2=0.9984, Chi2=0.0166, score=-0.1067, E=-7.8879, dE=0.0000, 
Return best result in spg=87.
Best inferred-SG score observed: -0.1067