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Mo6Se8Yb_148

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaMo6Se8Yb
Crystal Systemtrigonal
Input SG148
Solved SG148
R20.999
Chi20.0305
Rwp/Wr3.1428
Statusaccepted
Valid Structures49
Candidates6
Total Time18m 50.9s
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Search Details

Phase 1 SGs69
Phase 2 Pairs6
Refined Structures25
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 52/69: spg=19 | Found 1 cell(s): vol=1291.8 Å³
Phase 1 — rank 53/69: spg=18 | Found 2 cell(s): vol=1291.8 Å³
Phase 1 — rank 54/69: spg=17 | Found 2 cell(s): vol=1291.8 Å³
Phase 1 — rank 55/69: spg=16 | Found 1 cell(s): vol=1291.8 Å³
Phase 1 — rank 56/69: spg=56 | Found 3 cell(s): vol=1292.2–1293.1 Å³
Phase 1 — rank 57/69: spg=60 | Found 3 cell(s): vol=1292.2–1293.1 Å³
Phase 1 — rank 58/69: spg=52 | Found 3 cell(s): vol=1292.2–1293.1 Å³
Phase 1 — rank 59/69: spg=61 | Found 3 cell(s): vol=1292.2–1292.2 Å³
Phase 1 — rank 60/69: spg=50 | Found 3 cell(s): vol=1292.2–1293.1 Å³
Phase 1 — rank 61/69: spg=54 | Found 3 cell(s): vol=1292.2–1293.1 Å³
Phase 1 — rank 62/69: spg=62 | Found 3 cell(s): vol=1292.2–1292.2 Å³
Phase 1 — rank 63/69: spg=33 | Found 3 cell(s): vol=1292.2–1292.2 Å³
Phase 1 — rank 64/69: spg=57 | Found 3 cell(s): vol=1292.2–1293.1 Å³
Phase 1 — rank 65/69: spg=29 | Found 3 cell(s): vol=1292.2–1293.1 Å³
Phase 1 — rank 66/69: spg=55 | Found 3 cell(s): vol=1292.2–1292.2 Å³
Phase 1 — rank 67/69: spg=32 | Found 3 cell(s): vol=1292.2–1292.2 Å³
Phase 1 — rank 68/69: spg=53 | Found 2 cell(s): vol=1292.2 Å³
Phase 1 — rank 69/69: spg=30 | Found 2 cell(s): vol=1292.2–1292.2 Å³
Phase 2: ranked 6 (cell, SPG) pair(s) from 69 seed SPG candidates. Volume range: 954.1–1293.1 Å³ | Total candidates: 6
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     166   954.1       0.0018   33        0        0.016        9.581    12.002
2     1     148   954.1       0.0018   72        0        0.024        9.581    12.002
3     1     146   954.1       0.0018   156       0        0.035        9.581    12.002
4     1     60    1292.2      0.0102   226       21       0.456        9.581     9.872    13.662
5     1     60    1292.2      0.0119   226       24       0.517       13.662     9.581     9.872
6     1     60    1293.1      0.0136   230       24       0.551        9.590    13.657     9.874


[Pair 1/6] vol=954.1 Å³, spg=166, dims=   9.581    12.002: 1 WP choices.
WP #1: spg=166, count=1, dof=3, n_wps=5, wyckoff=[['9e', '9d'], ['18h', '6c'], ['3a']]
ID  1-3: * 45   5  166 R-3m           7.21 9e 9d 18h 6c 3a ,  vol=954.1 Å³ 0.416, -6.097, 0.027, 0.048
ID  2-6: * 45   5  166 R-3m           7.21 9e 9d 18h 6c 3a ,  vol=954.1 Å³ 0.301, -6.036, 0.033, 0.083
ID  3-9: * 45   5  166 R-3m           7.21 9e 9d 18h 6c 3a ,  vol=954.1 Å³ 0.229, -5.994, 0.058, 0.481
ID  4-22: * 45   5  166 R-3m           7.21 9e 9d 18h 6c 3a ,  vol=954.1 Å³ 0.416, -6.097, 0.027, 0.062
ID  5-23: * 45   5  166 R-3m           7.21 9e 9d 18h 6c 3a ,  vol=954.1 Å³ 0.416, -6.097, 0.027, 0.062
ID  6-28: * 45   5  166 R-3m           7.21 9e 9d 18h 6c 3a ,  vol=954.1 Å³ 0.293, -6.036, 0.037, 0.069

[Pair 2/6] vol=954.1 Å³, spg=148, dims=   9.581    12.002: 1 WP choices.
WP #1: spg=148, count=61, dof=7, n_wps=4, wyckoff=[['18f'], ['18f', '6c'], ['3a']]
ID  7-1: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.831, -6.414, 0.019, 0.156 84.347,  0.246, 21.996, -37.8, 11.2s [best-energy-ok]
ID  8-2: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.988, -7.010, 0.001, 0.088  3.150,  0.999,  0.031, 0.2, 3.6s [best-energy-ok]
ID  9-3: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.987, -7.009, 0.001, 0.082  3.260,  0.999,  0.033, 0.2, 4.9s
ID 10-4: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.755, -6.453, 0.053, 0.114
ID 11-5: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.602, -6.486, 0.063, 0.039
ID 12-6: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.989, -7.010, 0.000, 0.046  3.260,  0.999,  0.033, 0.2, 5.1s
ID 13-13: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.743, -6.043, 0.052, 0.066
ID 14-14: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.826, -6.417, 0.018, 0.026 85.370,  0.227, 22.534, -38.3, 1.8s
ID 15-15: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.990, -7.010, 0.001, 0.084  3.269,  0.999,  0.033, 0.2, 4.7s
ID 16-16: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.988, -7.010, 0.001, 0.065  3.143,  0.999,  0.031, 0.2, 3.6s [best-energy-ok]
ID 17-17: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.870, -6.574, 0.000, 0.100 56.755,  0.658,  9.959, -23.7, 2.1s
ID 18-18: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.767, -6.446, 0.026, 0.083
ID 19-19: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.565, -5.944, 0.086, 0.080
ID 20-20: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.607, -6.483, 0.063, 0.096
ID 21-21: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.838, -6.284, 0.081, 0.081 66.879,  0.526, 13.829, -28.7, 2.4s
ID 22-22: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.989, -7.010, 0.000, 0.092  3.266,  0.999,  0.033, 0.2, 4.8s
ID 23-23: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.986, -7.009, 0.001, 0.083  3.259,  0.999,  0.033, 0.2, 4.9s
ID 24-26: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.838, -6.392, 0.053, 0.155 67.107,  0.522, 13.924, -28.8, 2.3s
ID 25-32: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.896, -6.270, 0.042, 0.054 83.192,  0.266, 21.398, -37.2, 3.2s
ID 26-33: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.665, -5.034, 0.027, 0.070
ID 27-35: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.827, -6.417, 0.018, 0.067 84.145,  0.249, 21.891, -37.7, 2.1s
ID 28-36: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.826, -6.436, 0.040, 0.089 65.208,  0.549, 13.147, -27.9, 4.2s
ID 29-37: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.580, -5.942, 0.088, 0.090
ID 30-38: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.826, -6.438, 0.040, 0.075 66.184,  0.536, 13.543, -28.4, 3.4s
ID 31-39: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.672, -5.214, 0.078, 0.083
ID 32-40: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.536, -6.444, 0.098, 0.094
ID 33-42: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.839, -6.438, 0.043, 0.095 65.613,  0.544, 13.310, -28.1, 3.2s
ID 34-43: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.714, -6.450, 0.070, 0.078
ID 35-48: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.843, -6.379, 0.058, 0.231 67.352,  0.519, 14.025, -29.0, 2.9s
ID 36-49: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.741, -6.042, 0.055, 0.060
ID 37-52: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.733, -5.841, 0.008, 0.087
ID 38-53: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.744, -6.271, 0.029, 0.096
ID 39-54: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.768, -6.447, 0.027, 0.095
ID 40-57: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.833, -6.439, 0.040, 0.096 65.956,  0.539, 13.450, -28.3, 2.5s
ID 41-59: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.692, -6.780, 0.038, 0.054
ID 42-60: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.862, -6.575, 0.000, 0.065 57.303,  0.652, 10.152, -24.0, 2.3s
ID 43-62: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.864, -6.574, 0.000, 0.060 57.430,  0.650, 10.197, -24.0, 2.0s
ID 44-65: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.935, -6.418, 0.031, 0.038 75.448,  0.396, 17.600, -33.1, 2.4s
ID 45-66: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.525, -6.447, 0.100, 0.085
ID 46-67: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.867, -6.573, 0.003, 0.061 57.481,  0.650, 10.215, -24.1, 2.1s
ID 47-69: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.710, -6.264, 0.026, 0.095
ID 48-71: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.823, -6.438, 0.040, 0.073 66.011,  0.538, 13.473, -28.3, 3.9s
ID 49-72: * 45   9  148 R-3            7.21 18f 18f 6c 3a ,  vol=954.1 Å³ 0.826, -6.434, 0.039, 0.086 65.212,  0.549, 13.148, -27.9, 4.0s
Metrics: Wr=3.1428, R2=0.9990, Chi2=0.0305, score=0.2352, accepted=True, E=-7.0096, dE=0.0004
Early stop: excellent solution found.

Final refinement results: Wr=3.1428, R2=0.9990, Chi2=0.0305
Best structure saved to 0510/cifs/Match_Mo6Se8Yb_148.cif
Accepted solution: spg=148, Wr=3.1428, R2=0.9990, Chi2=0.0305, score=0.2352, E=-7.0096, dE=0.0004, 
Good fit found early: spg=148, R2=0.9990, Chi2=0.0305, dE_global=0.0004. 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: 1m 59.2s
  2) Structure inference: 16m 51.8s
  Total: 18m 50.9s
Best solution: spg=148, Wr=3.1428, R2=0.9990, Chi2=0.0305, score=0.2352, E=-7.0096, dE=0.0004, 
Return best result in spg=148.
Best inferred-SG score observed: 0.2352