Back to search page
S8V7_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

FormulaS8V7
Crystal Systemmonoclinic
Input SG12
Solved SG5
R20.9857
Chi20.1674
Rwp/Wr11.7556
Statusbest_result
Valid Structures154
Candidates36
Total Time3h 31m 50.0s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs91
Phase 2 Pairs24
Refined Structures58
Refine Failures42
Reached maximum structure limit and Stop further generation.
Log Preview

ID 100-133: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.6 Å³ 0.747, -6.884, 0.054, 0.092 [refine-failed]
ID 101-140: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.6 Å³ 0.771, -7.030, 0.064, 0.092 82.025,  0.303,  8.150, -34.0, 59.1s
ID 102-142: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.6 Å³ 0.678, -6.972, 0.054, 0.090
ID 103-156: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.6 Å³ 0.730, -7.023, 0.050, 0.077 91.298,  0.137, 10.097, -38.3, 48.5s
  Refinement failed; continuing search without refined metrics.
ID 104-163: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.6 Å³ 0.752, -7.056, 0.040, 0.087 [refine-failed]
ID 105-169: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.6 Å³ 0.565, -6.979, 0.055, 0.088
Metrics: Wr=50.8016, R2=0.7327, Chi2=3.1262, score=-19.8468, accepted=False, E=-7.0211, dE=0.1111

Final refinement results: Wr=50.8016, R2=0.7327, Chi2=3.1262
Best structure saved to 0518/cifs/Match_S8V7_5.cif

[Pair 5/24] vol=426.9 Å³, spg=5, dims=  11.079     6.393     8.193    47.360: 1 WP choices.
WP #1: spg=5, count=1, dof=21, n_wps=9, wyckoff=[['4c', '4c', '4c', '4c'], ['4c', '4c', '2b', '2b', '2a']]
  Refinement failed; continuing search without refined metrics.
ID 106-1: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.926, -7.161, 0.064, 0.068 [refine-failed]
ID 107-4: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.776, -6.924, 0.052, 0.081 72.256,  0.459,  6.324, -29.5, 21.3s
ID 108-9: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.927, -7.202, 0.026, 0.083 13.850,  0.980,  0.232, -4.1, 50.7s [best-energy-ok]
ID 109-15: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.926, -7.201, 0.028, 0.091 13.347,  0.982,  0.216, -3.9, 29.1s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 110-16: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.722, -7.218, 0.058, 0.085 [refine-failed]
ID 111-18: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.728, -7.144, 0.045, 0.088 90.948,  0.143, 10.020, -38.2, 13.5s
ID 112-22: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.679, -6.982, 0.020, 0.090
ID 113-23: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.971, -7.360, 0.005, 0.088 11.756,  0.986,  0.167, -3.3, 9.9s [best-energy-ok]
ID 114-24: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.758, -6.899, 0.036, 0.067 93.410,  0.096, 10.569, -39.3, 23.7s
ID 115-25: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.739, -6.834, 0.071, 0.093
ID 116-35: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.751, -7.171, 0.035, 0.078 86.533,  0.225,  9.070, -36.1, 58.5s
ID 117-36: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.931, -7.131, 0.055, 0.057 45.813,  0.783,  2.542, -17.7, 49.9s
  Refinement failed; continuing search without refined metrics.
ID 118-41: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.726, -7.219, 0.058, 0.070 [refine-failed]
ID 119-44: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.751, -7.171, 0.036, 0.087 86.144,  0.231,  8.989, -35.9, 41.7s
ID 120-45: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.776, -7.335, 0.020, 0.078 79.697,  0.342,  7.694, -32.9, 9.4s
ID 121-51: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.929, -7.202, 0.025, 0.076 13.312,  0.982,  0.215, -3.9, 39.7s
  Refinement failed; continuing search without refined metrics.
ID 122-54: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.780, -6.888, 0.039, 0.074 [refine-failed]
ID 123-58: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.722, -7.218, 0.057, 0.074 84.786,  0.256,  8.708, -35.3, 29.7s
ID 124-62: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.920, -7.200, 0.056, 0.080 18.173,  0.966,  0.400, -5.9, 22.6s
  Refinement failed; continuing search without refined metrics.
ID 125-64: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.928, -7.201, 0.026, 0.069 [refine-failed]
ID 126-66: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.924, -7.146, 0.046, 0.069 12.897,  0.983,  0.201, -3.7, 45.3s
  Refinement failed; continuing search without refined metrics.
ID 127-72: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.853, -6.694, 0.078, 0.079 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 128-73: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.862, -7.134, 0.016, 0.093 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 129-76: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.926, -7.201, 0.027, 0.086 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 130-82: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.782, -7.170, 0.064, 0.052 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 131-86: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.774, -7.187, 0.066, 0.089 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 132-87: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.771, -7.187, 0.065, 0.087 [refine-failed]
ID 133-90: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.775, -7.334, 0.021, 0.084 78.034,  0.369,  7.376, -32.1, 18.7s
  Refinement failed; continuing search without refined metrics.
ID 134-93: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.722, -7.217, 0.055, 0.098 [refine-failed]
ID 135-95: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.773, -7.335, 0.020, 0.070 78.257,  0.366,  7.418, -32.2, 22.3s
  Refinement failed; continuing search without refined metrics.
ID 136-97: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.925, -7.201, 0.026, 0.073 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 137-99: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.921, -7.070, 0.038, 0.082 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 138-100: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.971, -7.360, 0.005, 0.034 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 139-107: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.805, -7.041, 0.064, 0.078 [refine-failed]
ID 140-108: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.774, -7.084, 0.054, 0.074 71.200,  0.475,  6.141, -29.0, 35.2s
  Refinement failed; continuing search without refined metrics.
ID 141-114: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.732, -6.998, 0.004, 0.069 [refine-failed]
ID 142-118: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.773, -7.335, 0.021, 0.073 78.163,  0.367,  7.401, -32.2, 36.8s
ID 143-120: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.720, -6.878, 0.032, 0.092 90.446,  0.153,  9.909, -37.9, 22.2s
ID 144-123: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.924, -7.144, 0.045, 0.085 14.077,  0.979,  0.240, -4.2, 21.2s
  Refinement failed; continuing search without refined metrics.
ID 145-124: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.782, -6.888, 0.042, 0.069 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 146-125: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.798, -7.123, 0.055, 0.090 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 147-129: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.777, -7.186, 0.065, 0.082 [refine-failed]
ID 148-131: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.835, -7.071, 0.044, 0.067 73.316,  0.443,  6.511, -30.0, 19.4s
ID 149-133: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.971, -7.360, 0.005, 0.052 12.865,  0.983,  0.200, -3.7, 54.9s
  Refinement failed; continuing search without refined metrics.
ID 150-136: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.848, -6.928, 0.058, 0.094 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 151-141: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.917, -7.186, 0.049, 0.080 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 152-155: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.815, -7.053, 0.063, 0.049 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 153-156: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.772, -7.186, 0.064, 0.090 [refine-failed]
ID 154-162: * 30  25    5 C2             4.77 4c 4c 4c 4c 4c 4c 2b 2b 2a ,  vol=426.9 Å³ 0.601, -7.105, 0.005, 0.167
Metrics: Wr=11.7556, R2=0.9857, Chi2=0.1674, score=-3.2572, accepted=False, E=-7.3603, dE=0.0001

Final refinement results: Wr=11.7556, R2=0.9857, Chi2=0.1674
Best structure saved to 0518/cifs/Match_S8V7_5.cif
Excellent r2 fit (not strictly accepted: R2=0.9857, Chi2=0.1674, dE_global=0.0001) for spg=5. Will finish remaining WPs for pair 5, then stop.
Stopping after pair 5/24 (excellent r2 fit found; all WPs for this pair have been explored).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 9m 59.1s
  2) Structure inference: 3h 21m 51.0s
  Total: 3h 31m 50.0s
No acceptance; return best result in spg=5
Best inferred-SG score observed: -3.2572