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As3Ba_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAs3Ba
Crystal Systemmonoclinic
Input SG12
Solved SG5
R20.9981
Chi20.0257
Rwp/Wr4.2431
Statusaccepted
Valid Structures178
Candidates18
Total Time2h 29m 01.8s
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Search Details

Phase 1 SGs18
Phase 2 Pairs4
Refined Structures133
Refine Failures45
Reached maximum structure limit and Stop further generation.
Log Preview

ID 108-173: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.863, -4.482, 0.001, 0.091 92.017,  0.097, 12.066, -39.1, 53.1s
ID 109-176: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.863, -4.498, 0.021, 0.083 85.286,  0.224, 10.365, -35.9, 18.9s
ID 110-177: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.859, -4.464, 0.005, 0.072 92.463,  0.088, 12.183, -39.3, 36.2s
ID 111-178: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.880, -4.513, 0.017, 0.063 91.851,  0.100, 12.022, -39.0, 10.7s
ID 112-179: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.988, -4.608, 0.001, 0.086  4.282,  0.998,  0.026, -0.2, 9.2s
  Refinement failed; continuing search without refined metrics.
ID 113-184: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.921, -4.505, 0.013, 0.081 [refine-failed]
ID 114-186: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.918, -4.507, 0.011, 0.083 61.174,  0.601,  5.333, -24.6, 45.9s
ID 115-187: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.864, -4.498, 0.021, 0.071 85.642,  0.218, 10.452, -36.0, 47.0s
  Refinement failed; continuing search without refined metrics.
ID 116-189: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.923, -4.505, 0.011, 0.090 [refine-failed]
ID 117-190: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.989, -4.608, 0.001, 0.090  4.280,  0.998,  0.026, -0.2, 19.8s
ID 118-191: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.773, -4.392, 0.013, 0.075 88.640,  0.162, 11.196, -37.5, 49.9s
ID 119-193: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.871, -4.467, 0.010, 0.080 78.424,  0.344,  8.764, -32.6, 8.5s
  Refinement failed; continuing search without refined metrics.
ID 120-194: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.871, -4.495, 0.019, 0.067 [refine-failed]
ID 121-197: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.837, -4.515, 0.013, 0.078 88.534,  0.164, 11.170, -37.4, 13.5s
ID 122-198: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.912, -4.496, 0.008, 0.203 57.586,  0.646,  4.726, -23.0, 29.5s
ID 123-200: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.844, -4.280, 0.008, 0.075 90.713,  0.123, 11.726, -38.4, 53.6s
ID 124-201: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.909, -4.439, 0.007, 0.080 74.301,  0.411,  7.867, -30.7, 54.7s
ID 125-202: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.928, -4.479, 0.014, 0.063 54.344,  0.685,  4.208, -21.6, 6.8s
ID 126-204: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.836, -4.438, 0.007, 0.084 91.111,  0.115, 11.829, -38.6, 5.6s
  Refinement failed; continuing search without refined metrics.
ID 127-205: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.880, -4.457, 0.014, 0.076 [refine-failed]
ID 128-206: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.895, -4.361, 0.007, 0.089 89.618,  0.144, 11.445, -37.9, 37.5s
  Refinement failed; continuing search without refined metrics.
ID 129-207: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.924, -4.508, 0.010, 0.055 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 130-208: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.883, -4.458, 0.013, 0.083 [refine-failed]
ID 131-209: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.925, -4.472, 0.013, 0.087 52.551,  0.706,  3.935, -20.7, 21.3s
ID 132-210: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.815, -4.513, 0.007, 0.073 90.692,  0.123, 11.721, -38.4, 6.5s
ID 133-211: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.989, -4.609, 0.001, 0.069  4.243,  0.998,  0.026, -0.2, 8.9s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 134-212: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.924, -4.507, 0.011, 0.060 [refine-failed]
ID 135-213: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.882, -4.453, 0.005, 0.064 79.862,  0.320,  9.089, -33.3, 30.2s
ID 136-214: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.880, -4.466, 0.002, 0.090 72.568,  0.439,  7.504, -29.9, 13.5s
ID 137-216: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.903, -4.513, 0.004, 0.075 64.195,  0.561,  5.873, -26.0, 25.2s
ID 138-217: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.859, -4.233, 0.010, 0.064 83.659,  0.254,  9.973, -35.1, 24.8s
ID 139-218: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.842, -4.454, 0.018, 0.068 89.301,  0.150, 11.364, -37.8, 16.0s
ID 140-219: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.864, -4.517, 0.017, 0.046 91.736,  0.103, 11.992, -38.9, 12.5s
ID 141-220: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.750, -4.410, 0.005, 0.063 90.995,  0.117, 11.799, -38.6, 6.3s
ID 142-222: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.826, -4.427, 0.009, 0.067 90.309,  0.130, 11.622, -38.3, 51.7s
ID 143-225: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.932, -4.478, 0.014, 0.060 54.629,  0.682,  4.253, -21.7, 14.8s
ID 144-228: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.799, -4.318, 0.009, 0.056 78.861,  0.337,  8.862, -32.8, 20.7s
  Refinement failed; continuing search without refined metrics.
ID 145-229: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.884, -4.451, 0.014, 0.114 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 146-230: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.921, -4.375, 0.019, 0.089 [refine-failed]
ID 147-231: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.884, -4.516, 0.015, 0.074 80.410,  0.311,  9.214, -33.5, 32.4s
ID 148-232: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.989, -4.609, 0.001, 0.082  4.244,  0.998,  0.026, -0.2, 8.4s
ID 149-234: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.923, -4.325, 0.006, 0.075 74.388,  0.410,  7.885, -30.7, 4.5s
ID 150-235: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.947, -4.424, 0.000, 0.064 53.828,  0.691,  4.129, -21.3, 4.6s
ID 151-236: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.951, -4.474, 0.002, 0.072 30.055,  0.904,  1.287, -10.9, 26.8s
ID 152-239: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.864, -4.437, 0.008, 0.078 80.977,  0.301,  9.344, -33.8, 11.6s
ID 153-240: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.833, -4.475, 0.021, 0.079 86.828,  0.196, 10.743, -36.6, 22.7s
  Refinement failed; continuing search without refined metrics.
ID 154-241: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.926, -4.507, 0.011, 0.059 [refine-failed]
ID 155-242: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.836, -4.437, 0.008, 0.069 88.154,  0.171, 11.074, -37.2, 39.6s
  Refinement failed; continuing search without refined metrics.
ID 156-243: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.870, -4.453, 0.016, 0.074 [refine-failed]
ID 157-245: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.876, -4.445, 0.002, 0.068 80.342,  0.312,  9.198, -33.5, 25.6s
ID 158-247: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.861, -4.482, 0.000, 0.085 91.578,  0.106, 11.951, -38.9, 54.3s
ID 159-250: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.925, -4.479, 0.014, 0.091 54.460,  0.684,  4.226, -21.6, 13.4s
ID 160-251: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.921, -4.506, 0.010, 0.090 56.431,  0.660,  4.538, -22.5, 45.6s
ID 161-252: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.921, -4.508, 0.011, 0.071 60.814,  0.606,  5.270, -24.5, 52.0s
ID 162-253: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.908, -4.232, 0.017, 0.075 71.174,  0.460,  7.219, -29.2, 14.2s
ID 163-254: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.793, -4.441, 0.010, 0.076 81.901,  0.285,  9.559, -34.2, 15.5s
ID 164-257: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.874, -4.438, 0.018, 0.065 83.175,  0.262,  9.858, -34.8, 14.3s
ID 165-258: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.941, -4.542, 0.013, 0.078 19.103,  0.961,  0.520, -6.3, 15.5s
  Refinement failed; continuing search without refined metrics.
ID 166-260: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.889, -4.488, 0.006, 0.065 [refine-failed]
ID 167-261: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.988, -4.609, 0.001, 0.088  4.278,  0.998,  0.026, -0.2, 18.3s
ID 168-262: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.975, -4.569, 0.002, 0.072  4.810,  0.998,  0.033, -0.4, 10.5s
ID 169-263: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.861, -4.473, 0.007, 0.078 84.171,  0.245, 10.096, -35.3, 22.4s
  Refinement failed; continuing search without refined metrics.
ID 170-264: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.926, -4.507, 0.011, 0.067 [refine-failed]
ID 171-265: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.873, -4.495, 0.023, 0.071 87.692,  0.180, 10.958, -37.0, 21.0s
ID 172-266: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.939, -4.426, 0.004, 0.075 56.527,  0.659,  4.553, -22.5, 8.8s
ID 173-267: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.924, -4.506, 0.012, 0.069 58.412,  0.636,  4.862, -23.4, 37.8s
ID 174-271: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.817, -4.415, 0.008, 0.078 82.067,  0.282,  9.598, -34.3, 34.7s
  Refinement failed; continuing search without refined metrics.
ID 175-272: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.884, -4.487, 0.005, 0.084 [refine-failed]
ID 176-273: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.838, -4.430, 0.006, 0.063 91.324,  0.111, 11.885, -38.7, 14.4s
ID 177-275: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.813, -4.451, 0.008, 0.088 84.680,  0.235, 10.218, -35.6, 12.5s
ID 178-276: * 16  16    5 C2             5.24 4c 4c 4c 4c ,  vol=459.4 Å³ 0.908, -4.446, 0.005, 0.067 79.380,  0.328,  8.979, -33.1, 4.1s
Metrics: Wr=4.2431, R2=0.9981, Chi2=0.0257, score=-0.2053, accepted=True, E=-4.6089, dE=0.0004
Early stop: excellent solution found.

Final refinement results: Wr=4.2431, R2=0.9981, Chi2=0.0257
Best structure saved to 0518/cifs/Match_As3Ba_5.cif
Accepted solution: spg=5, Wr=4.2431, R2=0.9981, Chi2=0.0257, score=-0.2053, E=-4.6089, dE=0.0004, 
Good fit found early: spg=5, R2=0.9981, Chi2=0.0257, dE_global=0.0004. Stopping search after pair 1/4 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 17m 40.6s
  2) Structure inference: 2h 11m 21.2s
  Total: 2h 29m 01.8s
Best solution: spg=5, Wr=4.2431, R2=0.9981, Chi2=0.0257, score=-0.2053, E=-4.6089, dE=0.0004, 
Return best result in spg=5.
Best inferred-SG score observed: -0.2053