Back to search page
BiS2_12

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

FormulaBiS2
Crystal Systemmonoclinic
Input SG12
Solved SG5
R20.9982
Chi20.0382
Rwp/Wr3.9906
Statusaccepted
Valid Structures525
Candidates26
Total Time8h 57m 33.6s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs3
Phase 2 Pairs3
Refined Structures325
Refine Failures183
Reached maximum structure limit and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 467-454: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.841, -4.007, 0.022, 0.090 [refine-failed]
ID 468-457: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.834, -4.082, 0.017, 0.099 87.477,  0.156, 18.341, -38.4, 15.1s
ID 469-458: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.855, -4.093, 0.004, 0.081 76.929,  0.347, 14.184, -33.1, 32.4s
  Refinement failed; continuing search without refined metrics.
ID 470-459: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.831, -4.110, 0.014, 0.053 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 471-461: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.879, -4.136, 0.008, 0.049 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 472-462: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.861, -4.082, 0.033, 0.089 [refine-failed]
ID 473-464: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.911, -4.239, 0.012, 0.080 55.670,  0.658,  7.428, -22.8, 14.3s
ID 474-465: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.894, -4.034, 0.022, 0.076 75.770,  0.367, 13.760, -32.5, 50.0s
ID 475-466: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.814, -3.952, 0.023, 0.089 68.437,  0.483, 11.225, -28.9, 12.6s
  Refinement failed; continuing search without refined metrics.
ID 476-467: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.878, -4.122, 0.019, 0.060 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 477-469: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.899, -4.067, 0.016, 0.095 [refine-failed]
ID 478-470: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.817, -4.124, 0.010, 0.084 88.605,  0.134, 18.817, -39.0, 49.6s
ID 479-472: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.882, -4.108, 0.008, 0.045 73.451,  0.405, 12.931, -31.4, 12.2s
ID 480-475: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.855, -3.875, 0.029, 0.058 86.691,  0.171, 18.012, -38.0, 11.7s
ID 481-476: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.834, -4.108, 0.013, 0.076 79.931,  0.295, 15.313, -34.6, 33.9s
ID 482-478: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.669, -3.976, 0.019, 0.081
  Refinement failed; continuing search without refined metrics.
ID 483-480: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.840, -4.094, 0.021, 0.060 [refine-failed]
ID 484-481: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.775, -4.100, 0.016, 0.069 87.618,  0.153, 18.399, -38.5, 49.1s
ID 485-482: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.813, -4.005, 0.019, 0.083 84.489,  0.213, 17.109, -36.9, 13.1s
  Refinement failed; continuing search without refined metrics.
ID 486-484: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.863, -3.992, 0.016, 0.081 [refine-failed]
ID 487-485: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.875, -4.082, 0.022, 0.085 86.354,  0.177, 17.872, -37.8, 28.5s
  Refinement failed; continuing search without refined metrics.
ID 488-486: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.807, -4.069, 0.017, 0.084 [refine-failed]
ID 489-488: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.686, -3.994, 0.038, 0.078
ID 490-489: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.890, -4.061, 0.007, 0.056 72.218,  0.425, 12.500, -30.8, 18.0s
ID 491-490: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.901, -4.182, 0.021, 0.079 81.118,  0.274, 15.771, -35.2, 50.6s
  Refinement failed; continuing search without refined metrics.
ID 492-491: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.850, -4.183, 0.017, 0.080 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 493-492: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.728, -4.308, 0.008, 0.081 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 494-493: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.824, -4.066, 0.015, 0.074 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 495-495: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.839, -4.242, 0.015, 0.076 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 496-498: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.743, -3.930, 0.006, 0.063 [refine-failed]
ID 497-499: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.869, -4.137, 0.023, 0.088 71.595,  0.435, 12.285, -30.4, 49.6s
  Refinement failed; continuing search without refined metrics.
ID 498-500: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.774, -3.990, 0.013, 0.061 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 499-501: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.850, -3.969, 0.027, 0.056 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 500-505: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.872, -4.036, 0.022, 0.083 [refine-failed]
ID 501-506: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.893, -4.174, 0.014, 0.054 73.445,  0.405, 12.928, -31.4, 19.4s
  Refinement failed; continuing search without refined metrics.
ID 502-508: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.756, -3.963, 0.018, 0.057 [refine-failed]
ID 503-509: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.841, -4.201, 0.010, 0.070 86.773,  0.169, 18.046, -38.1, 48.6s
ID 504-510: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.859, -4.035, 0.015, 0.063 80.954,  0.277, 15.707, -35.1, 7.0s
ID 505-511: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.872, -4.163, 0.015, 0.089 77.336,  0.340, 14.335, -33.3, 8.6s
ID 506-512: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.894, -4.116, 0.019, 0.068 80.056,  0.293, 15.361, -34.7, 4.5s
ID 507-514: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.801, -4.074, 0.015, 0.068 85.457,  0.194, 17.503, -37.4, 9.0s
  Refinement failed; continuing search without refined metrics.
ID 508-516: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.801, -4.137, 0.017, 0.041 [refine-failed]
ID 509-517: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.940, -4.079, 0.010, 0.080 58.205,  0.626,  8.120, -24.0, 17.4s
  Refinement failed; continuing search without refined metrics.
ID 510-518: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.762, -4.065, 0.022, 0.056 [refine-failed]
ID 511-519: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.782, -4.159, 0.023, 0.053 81.438,  0.268, 15.895, -35.4, 43.0s
  Refinement failed; continuing search without refined metrics.
ID 512-520: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.754, -4.008, 0.019, 0.079 [refine-failed]
ID 513-521: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.680, -3.947, 0.027, 0.084
ID 514-525: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.762, -4.076, 0.020, 0.074 82.239,  0.254, 16.210, -35.8, 15.6s
  Refinement failed; continuing search without refined metrics.
ID 515-527: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.760, -4.111, 0.014, 0.074 [refine-failed]
ID 516-528: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.874, -4.110, 0.015, 0.091 82.268,  0.253, 16.221, -35.8, 33.5s
ID 517-529: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.848, -4.126, 0.001, 0.087 84.311,  0.216, 17.037, -36.8, 40.9s
  Refinement failed; continuing search without refined metrics.
ID 518-531: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.875, -4.201, 0.016, 0.077 [refine-failed]
ID 519-532: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.845, -4.259, 0.020, 0.089 87.097,  0.163, 18.181, -38.2, 20.4s
  Refinement failed; continuing search without refined metrics.
ID 520-533: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.810, -4.204, 0.022, 0.180 [refine-failed]
ID 521-534: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.894, -4.064, 0.014, 0.083 79.440,  0.304, 15.125, -34.3, 15.8s
ID 522-535: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.863, -4.235, 0.013, 0.065 81.211,  0.272, 15.807, -35.2, 21.1s
  Refinement failed; continuing search without refined metrics.
ID 523-536: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.809, -3.917, 0.033, 0.070 [refine-failed]
ID 524-537: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.838, -4.105, 0.010, 0.060 79.086,  0.310, 14.991, -34.2, 16.9s
  Refinement failed; continuing search without refined metrics.
ID 525-539: * 24  22    5 C2             6.01 4c 4c 4c 4c 4c 4c ,  vol=603.5 Å³ 0.836, -4.071, 0.023, 0.065 [refine-failed]
Metrics: Wr=3.9906, R2=0.9982, Chi2=0.0382, score=-0.1065, accepted=True, E=-4.2283, dE=0.0884
Early stop: excellent solution found.

Final refinement results: Wr=3.9906, R2=0.9982, Chi2=0.0382
Best structure saved to 0518/cifs/Match_BiS2_5.cif
Accepted solution: spg=5, Wr=3.9906, R2=0.9982, Chi2=0.0382, score=-0.1065, E=-4.2283, dE=0.0884, 
Good fit found early: spg=5, R2=0.9982, Chi2=0.0382, dE_global=0.0884. Stopping search after pair 1/3 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 9m 11.3s
  2) Structure inference: 8h 48m 22.3s
  Total: 8h 57m 33.6s
Best solution: spg=5, Wr=3.9906, R2=0.9982, Chi2=0.0382, score=-0.1065, E=-4.2283, dE=0.0884, 
Return best result in spg=5.
Best inferred-SG score observed: -0.1065