Back to search page
BaBiSn2_8

Solved Structure

Open ASE's GUI
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit

Open PNG
Run Summary

FormulaBaBiSn2
Crystal Systemmonoclinic
Input SG8
Solved SG4
R20.9944
Chi20.1149
Rwp/Wr7.4044
Statusaccepted
Valid Structures71
Candidates233
Total Time1h 8m 06.5s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs34
Phase 2 Pairs86
Refined Structures27
Refine Failures28
Reached maximum structure limit and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 13-14: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.820, -3.738, 0.015, 0.063 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 14-15: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.704, -3.827, 0.008, 0.086 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 15-16: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.856, -3.704, 0.011, 0.077 [refine-failed]
ID 16-17: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.701, -3.828, 0.008, 0.084 86.288,  0.234, 15.608, -37.3, 45.0s
ID 17-18: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.822, -3.767, 0.011, 0.077 80.865,  0.328, 13.708, -34.6, 6.8s
ID 18-20: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.648, -3.679, 0.013, 0.077
  Refinement failed; continuing search without refined metrics.
ID 19-21: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.945, -3.755, 0.009, 0.084 [refine-failed]
ID 20-22: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.912, -3.768, 0.010, 0.078 57.427,  0.661,  6.913, -23.4, 14.8s
ID 21-23: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.741, -3.803, 0.009, 0.080 90.048,  0.166, 16.998, -39.2, 5.8s
  Refinement failed; continuing search without refined metrics.
ID 22-24: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.703, -3.825, 0.005, 0.078 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 23-25: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.725, -3.623, 0.031, 0.074 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 24-26: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.869, -3.808, 0.002, 0.083 [refine-failed]
ID 25-27: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.860, -3.739, 0.011, 0.058 75.881,  0.408, 12.070, -32.2, 14.2s
  Refinement failed; continuing search without refined metrics.
ID 26-29: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.815, -3.643, 0.014, 0.099 [refine-failed]
ID 27-30: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.628, -3.653, 0.013, 0.099
ID 28-31: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.728, -3.829, 0.006, 0.075 80.468,  0.334, 13.574, -34.4, 39.1s
  Refinement failed; continuing search without refined metrics.
ID 29-32: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.896, -3.706, 0.012, 0.082 [refine-failed]
ID 30-33: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.765, -3.810, 0.006, 0.081 80.305,  0.337, 13.519, -34.3, 14.2s
  Refinement failed; continuing search without refined metrics.
ID 31-35: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.867, -3.755, 0.014, 0.067 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 32-36: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.899, -3.736, 0.011, 0.071 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 33-37: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.700, -3.826, 0.006, 0.062 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 34-38: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.796, -3.843, 0.005, 0.086 [refine-failed]
ID 35-39: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.694, -3.684, 0.013, 0.095
ID 36-40: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.814, -3.823, 0.006, 0.087 89.918,  0.169, 16.949, -39.1, 16.0s
  Refinement failed; continuing search without refined metrics.
ID 37-41: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.925, -3.771, 0.010, 0.077 [refine-failed]
ID 38-42: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.728, -3.796, 0.011, 0.072 85.849,  0.242, 15.450, -37.1, 16.2s
  Refinement failed; continuing search without refined metrics.
ID 39-43: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.727, -3.691, 0.015, 0.066 [refine-failed]
ID 40-47: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.740, -3.801, 0.005, 0.089 83.586,  0.282, 14.646, -35.9, 47.0s
  Refinement failed; continuing search without refined metrics.
ID 41-48: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.839, -3.754, 0.013, 0.086 [refine-failed]
ID 42-49: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.798, -3.770, 0.011, 0.055 85.887,  0.241, 15.464, -37.1, 13.1s
  Refinement failed; continuing search without refined metrics.
ID 43-50: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.962, -3.857, 0.001, 0.077 [refine-failed]
ID 44-51: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.840, -3.740, 0.012, 0.072 79.406,  0.352, 13.218, -33.9, 33.9s
ID 45-52: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.695, -3.810, 0.004, 0.058
  Refinement failed; continuing search without refined metrics.
ID 46-53: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.760, -3.822, 0.006, 0.070 [refine-failed]
ID 47-54: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.663, -3.724, 0.013, 0.046
ID 48-55: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.714, -3.764, 0.010, 0.071 85.210,  0.253, 15.221, -36.7, 27.2s
ID 49-56: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.862, -3.755, 0.012, 0.067 73.794,  0.440, 11.416, -31.1, 52.8s
  Refinement failed; continuing search without refined metrics.
ID 50-57: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.834, -3.698, 0.009, 0.078 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 51-58: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.831, -3.524, 0.023, 0.072 [refine-failed]
ID 52-59: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.815, -3.748, 0.008, 0.073 76.543,  0.398, 12.282, -32.5, 30.4s
ID 53-60: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.657, -3.798, 0.006, 0.068
  Refinement failed; continuing search without refined metrics.
ID 54-61: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.846, -3.694, 0.007, 0.090 [refine-failed]
ID 55-62: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.680, -3.701, 0.010, 0.070
  Refinement failed; continuing search without refined metrics.
ID 56-63: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.715, -3.665, 0.017, 0.070 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 57-64: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.703, -3.829, 0.007, 0.066 [refine-failed]
ID 58-65: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.690, -3.849, 0.002, 0.079
ID 59-67: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.664, -3.803, 0.008, 0.086
ID 60-68: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.872, -3.791, 0.003, 0.072 61.721,  0.608,  7.986, -25.4, 30.7s
  Refinement failed; continuing search without refined metrics.
ID 61-69: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.829, -3.738, 0.012, 0.082 [refine-failed]
ID 62-70: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.849, -3.738, 0.014, 0.070 73.361,  0.447, 11.282, -30.9, 17.0s
ID 63-72: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.635, -3.694, 0.013, 0.080
ID 64-73: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.783, -3.767, 0.012, 0.067 84.774,  0.261, 15.065, -36.5, 7.4s
ID 65-74: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.690, -3.652, 0.013, 0.066
  Refinement failed; continuing search without refined metrics.
ID 66-75: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.703, -3.825, 0.006, 0.089 [refine-failed]
ID 67-76: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.660, -3.835, 0.001, 0.071
ID 68-77: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.791, -3.775, 0.013, 0.085 78.800,  0.361, 13.017, -33.6, 21.0s
ID 69-78: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.584, -3.697, 0.011, 0.070
  Refinement failed; continuing search without refined metrics.
ID 70-79: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.754, -3.757, 0.012, 0.056 [refine-failed]
ID 71-80: *  8  16    4 P21            7.27 2a 2a 2a 2a ,  vol=266.8 Å³ 0.777, -3.774, 0.014, 0.092 82.766,  0.296, 14.360, -35.5, 43.9s
Metrics: Wr=7.4044, R2=0.9944, Chi2=0.1149, score=-1.4932, accepted=True, E=-3.7597, dE=0.0970
Early stop: excellent solution found.

Final refinement results: Wr=7.4044, R2=0.9944, Chi2=0.1149
Best structure saved to 0518/cifs/Match_BaBiSn2_4.cif
Accepted solution: spg=4, Wr=7.4044, R2=0.9944, Chi2=0.1149, score=-1.4932, E=-3.7597, dE=0.0970, 
Good fit found early: spg=4, R2=0.9944, Chi2=0.1149, dE_global=0.0970. Stopping search after pair 1/86 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 18m 02.0s
  2) Structure inference: 50m 04.5s
  Total: 1h 8m 06.5s
Best solution: spg=4, Wr=7.4044, R2=0.9944, Chi2=0.1149, score=-1.4932, E=-3.7597, dE=0.0970, 
Return best result in spg=4.
Best inferred-SG score observed: -1.4932