Back to search page
AsS2Sb2_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

FormulaAsS2Sb2
Crystal Systemmonoclinic
Input SG12
Solved SG5
R20.9983
Chi20.0299
Rwp/Wr3.9918
Statusaccepted
Valid Structures310
Candidates23
Total Time2h 55m 28.7s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs8
Phase 2 Pairs3
Refined Structures75
Refine Failures65
Reached maximum structure limit and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 244-319: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.708, -4.123, 0.017, 0.087 [refine-failed]
ID 245-320: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.763, -4.107, 0.010, 0.064 84.188,  0.242, 13.302, -36.0, 47.1s
  Refinement failed; continuing search without refined metrics.
ID 246-321: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.802, -4.149, 0.019, 0.094 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 247-322: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.702, -4.252, 0.012, 0.066 [refine-failed]
ID 248-323: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.634, -4.012, 0.044, 0.081
ID 249-324: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.514, -4.128, 0.013, 0.074
  Refinement failed; continuing search without refined metrics.
ID 250-325: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.733, -4.187, 0.014, 0.060 [refine-failed]
ID 251-326: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.918, -4.194, 0.020, 0.085 58.497,  0.634,  6.422, -23.7, 16.4s
ID 252-327: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.611, -4.171, 0.018, 0.082
ID 253-328: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.712, -4.082, 0.016, 0.080 84.946,  0.229, 13.543, -36.3, 9.0s
ID 254-329: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.667, -4.073, 0.015, 0.082
  Refinement failed; continuing search without refined metrics.
ID 255-330: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.709, -4.204, 0.012, 0.085 [refine-failed]
ID 256-331: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.570, -4.217, 0.008, 0.080
ID 257-332: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.641, -4.137, 0.021, 0.075
  Refinement failed; continuing search without refined metrics.
ID 258-333: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.742, -4.134, 0.004, 0.070 [refine-failed]
ID 259-334: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.674, -4.286, 0.014, 0.090
ID 260-336: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.766, -4.079, 0.018, 0.074 91.910,  0.097, 15.854, -39.8, 15.0s
ID 261-337: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.663, -4.188, 0.025, 0.087
ID 262-338: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.575, -4.206, 0.018, 0.066
ID 263-342: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.754, -4.185, 0.020, 0.081 86.157,  0.207, 13.931, -36.9, 45.1s
ID 264-344: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.802, -4.111, 0.018, 0.049 77.425,  0.359, 11.251, -32.7, 9.6s
  Refinement failed; continuing search without refined metrics.
ID 265-346: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.959, -4.290, 0.011, 0.094 [refine-failed]
ID 266-347: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.562, -4.283, 0.015, 0.094
  Refinement failed; continuing search without refined metrics.
ID 267-350: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.779, -4.263, 0.013, 0.062 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 268-351: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.763, -4.245, 0.016, 0.095 [refine-failed]
ID 269-356: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.681, -4.214, 0.007, 0.090
ID 270-357: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.663, -4.230, 0.007, 0.064
ID 271-358: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.504, -4.172, 0.018, 0.069
  Refinement failed; continuing search without refined metrics.
ID 272-359: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.712, -4.198, 0.015, 0.082 [refine-failed]
ID 273-360: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.578, -4.183, 0.021, 0.074
ID 274-362: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.619, -4.211, 0.009, 0.082
  Refinement failed; continuing search without refined metrics.
ID 275-363: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.856, -4.269, 0.024, 0.069 [refine-failed]
ID 276-364: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.649, -4.255, 0.015, 0.075
ID 277-367: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.671, -4.076, 0.022, 0.070
  Refinement failed; continuing search without refined metrics.
ID 278-368: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.845, -4.084, 0.005, 0.071 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 279-369: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.854, -4.124, 0.024, 0.074 [refine-failed]
ID 280-370: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.590, -4.116, 0.015, 0.075
ID 281-371: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.618, -4.058, 0.018, 0.067
ID 282-372: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.680, -4.082, 0.012, 0.091
ID 283-373: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.453, -3.947, 0.036, 0.092
ID 284-374: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.650, -4.039, 0.030, 0.095
  Refinement failed; continuing search without refined metrics.
ID 285-375: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.810, -4.201, 0.017, 0.075 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 286-376: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.717, -4.327, 0.012, 0.054 [refine-failed]
ID 287-377: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.705, -4.096, 0.016, 0.076 88.996,  0.153, 14.865, -38.3, 17.8s
ID 288-378: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.690, -4.215, 0.015, 0.083
  Refinement failed; continuing search without refined metrics.
ID 289-380: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.731, -4.190, 0.016, 0.092 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 290-381: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.770, -4.222, 0.014, 0.067 [refine-failed]
ID 291-382: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.624, -4.050, 0.014, 0.070
ID 292-384: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.615, -4.177, 0.014, 0.057
ID 293-385: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.605, -4.176, 0.012, 0.092
ID 294-386: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.540, -4.136, 0.012, 0.088
ID 295-387: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.535, -4.241, 0.024, 0.093
ID 296-391: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.882, -4.102, 0.029, 0.067 67.145,  0.518,  8.461, -27.8, 18.8s
ID 297-392: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.548, -4.144, 0.014, 0.092
ID 298-393: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.727, -4.005, 0.010, 0.079 80.894,  0.300, 12.282, -34.4, 9.6s
ID 299-394: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.552, -4.137, 0.026, 0.090
ID 300-395: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.568, -4.192, 0.016, 0.085
ID 301-396: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.750, -4.103, 0.009, 0.073 75.991,  0.383, 10.838, -32.0, 6.9s
ID 302-397: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.580, -4.300, 0.013, 0.049
  Refinement failed; continuing search without refined metrics.
ID 303-398: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.833, -4.209, 0.014, 0.060 [refine-failed]
ID 304-399: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.895, -4.263, 0.003, 0.091 74.084,  0.413, 10.301, -31.1, 14.4s
ID 305-400: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.404, -4.197, 0.015, 0.070
ID 306-401: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.546, -4.174, 0.012, 0.087
ID 307-402: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.632, -4.154, 0.011, 0.079
ID 308-403: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.654, -4.192, 0.013, 0.071
ID 309-404: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.679, -4.194, 0.012, 0.072
ID 310-405: * 20  19    5 C2             5.00 4c 4c 4c 4c 4c ,  vol=507.8 Å³ 0.553, -4.146, 0.014, 0.067
Metrics: Wr=3.9918, R2=0.9983, Chi2=0.0299, score=-0.1053, accepted=True, E=-4.3813, dE=0.0021
Early stop: excellent solution found.

Final refinement results: Wr=3.9918, R2=0.9983, Chi2=0.0299
Best structure saved to 0518/cifs/Match_AsS2Sb2_5.cif
Accepted solution: spg=5, Wr=3.9918, R2=0.9983, Chi2=0.0299, score=-0.1053, E=-4.3813, dE=0.0021, 
Good fit found early: spg=5, R2=0.9983, Chi2=0.0299, dE_global=0.0021. Stopping search after pair 1/3 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 52.4s
  2) Structure inference: 2h 44m 36.3s
  Total: 2h 55m 28.7s
Best solution: spg=5, Wr=3.9918, R2=0.9983, Chi2=0.0299, score=-0.1053, E=-4.3813, dE=0.0021, 
Return best result in spg=5.
Best inferred-SG score observed: -0.1053