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K_62

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaK
Crystal Systemorthorhombic
Input SG62
Solved SG62
R20.9977
Chi20.0432
Rwp/Wr4.4371
Statusaccepted
Valid Structures65
Candidates43
Total Time41m 58.8s
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Search Details

Phase 1 SGs69
Phase 2 Pairs35
Refined Structures50
Refine Failures15
Reached maximum structure limit and Stop further generation.
Log Preview

ID  7-14: *  6   6   47 Pmmm           0.61 2t 2r 2o ,  vol=642.0 Å³ 0.634, -0.469, 0.007, 0.088 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID  8-15: *  6   6   47 Pmmm           0.61 2t 2r 2o ,  vol=642.0 Å³ 0.665, -0.471, 0.007, 0.096 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID  9-19: *  6   6   47 Pmmm           0.61 2t 2r 2o ,  vol=642.0 Å³ 0.637, -0.468, 0.007, 0.091 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 10-20: *  6   6   47 Pmmm           0.61 2t 2r 2o ,  vol=642.0 Å³ 0.662, -0.473, 0.007, 0.051 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 11-22: *  6   6   47 Pmmm           0.61 2t 2r 2o ,  vol=642.0 Å³ 0.638, -0.470, 0.007, 0.038 [refine-failed]
Metrics: Wr=84.4445, R2=0.1646, Chi2=15.6401, score=-36.6589, accepted=False, E=-0.4689, dE=0.0040

Final refinement results: Wr=84.4445, R2=0.1646, Chi2=15.6401
Best structure saved to 0510/cifs/Match_K_47.cif

[Pair 3/35] vol=642.0 Å³, spg=47, dims=   5.432    10.919    10.823: 1 WP choices.
WP #1: spg=47, count=1, dof=3, n_wps=3, wyckoff=[['2t', '2r', '2o']]
ID 12-3: *  6   6   47 Pmmm           0.61 2t 2r 2o ,  vol=642.0 Å³ 0.708, -0.544, 0.007, 0.188 83.214,  0.189, 15.188, -36.0, 24.0s [best-energy-ok]
ID 13-4: *  6   6   47 Pmmm           0.61 2t 2r 2o ,  vol=642.0 Å³ 0.898, -0.671, 0.005, 0.193 61.043,  0.563,  8.173, -25.2, 7.5s [best-energy-ok]
ID 14-5: *  6   6   47 Pmmm           0.61 2t 2r 2o ,  vol=642.0 Å³ 0.902, -0.677, 0.005, 0.093 62.646,  0.540,  8.608, -26.0, 7.3s
ID 15-8: *  6   6   47 Pmmm           0.61 2t 2r 2o ,  vol=642.0 Å³ 0.887, -0.662, 0.006, 0.262 61.217,  0.561,  8.219, -25.3, 10.9s
ID 16-9: *  6   6   47 Pmmm           0.61 2t 2r 2o ,  vol=642.0 Å³ 0.887, -0.662, 0.006, 0.262 61.217,  0.561,  8.219, -25.3, 10.8s
ID 17-13: *  6   6   47 Pmmm           0.61 2t 2r 2o ,  vol=642.0 Å³ 0.894, -0.669, 0.005, 0.192 60.937,  0.565,  8.144, -25.2, 8.5s [best-energy-ok]
ID 18-14: *  6   6   47 Pmmm           0.61 2t 2r 2o ,  vol=642.0 Å³ 0.901, -0.677, 0.005, 0.071 63.093,  0.534,  8.731, -26.2, 7.7s
ID 19-15: *  6   6   47 Pmmm           0.61 2t 2r 2o ,  vol=642.0 Å³ 0.695, -0.551, 0.007, 0.041 83.579,  0.182, 15.321, -36.2, 6.3s
ID 20-19: *  6   6   47 Pmmm           0.61 2t 2r 2o ,  vol=642.0 Å³ 0.899, -0.669, 0.005, 0.253 61.661,  0.555,  8.339, -25.5, 5.5s
ID 21-20: *  6   6   47 Pmmm           0.61 2t 2r 2o ,  vol=642.0 Å³ 0.693, -0.550, 0.007, 0.090 84.163,  0.170, 15.536, -36.5, 14.5s
ID 22-22: *  6   6   47 Pmmm           0.61 2t 2r 2o ,  vol=642.0 Å³ 0.902, -0.677, 0.005, 0.090 62.626,  0.541,  8.602, -26.0, 7.5s
ID 23-23: *  6   6   47 Pmmm           0.61 2t 2r 2o ,  vol=642.0 Å³ 0.901, -0.670, 0.005, 0.264 61.735,  0.554,  8.359, -25.5, 6.1s
ID 24-28: *  6   6   47 Pmmm           0.61 2t 2r 2o ,  vol=642.0 Å³ 0.899, -0.669, 0.005, 0.253 61.661,  0.555,  8.339, -25.5, 5.5s
ID 25-29: *  6   6   47 Pmmm           0.61 2t 2r 2o ,  vol=642.0 Å³ 0.898, -0.671, 0.005, 0.193 61.043,  0.563,  8.173, -25.2, 7.3s
ID 26-30: *  6   6   47 Pmmm           0.61 2t 2r 2o ,  vol=642.0 Å³ 0.696, -0.550, 0.007, 0.094 84.284,  0.168, 15.581, -36.6, 11.2s
Metrics: Wr=60.9368, R2=0.5650, Chi2=8.1444, score=-25.1561, accepted=False, E=-0.6692, dE=0.0079

Final refinement results: Wr=60.9368, R2=0.5650, Chi2=8.1444
Best structure saved to 0510/cifs/Match_K_47.cif

[Pair 4/35] vol=642.0 Å³, spg=62, dims=  10.823     5.432    10.919: 1 WP choices.
WP #1: spg=62, count=6, dof=4, n_wps=2, wyckoff=[['4c', '4c']]
ID 27-1: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.613, -0.775, 0.006, 0.255 86.017,  0.133, 16.228, -37.5, 4.8s [best-energy-ok]
ID 28-2: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.687, -0.722, 0.006, 0.098 71.143,  0.407, 11.101, -30.1, 12.1s [best-energy-ok]
ID 29-3: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.690, -0.575, 0.009, 0.070 74.461,  0.350, 12.161, -31.7, 19.4s
ID 30-4: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.826, -0.837, 0.004, 0.304 69.583,  0.433, 10.620, -29.3, 3.2s [best-energy-ok]
ID 31-5: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.930, -0.946, 0.001, 0.285 52.465,  0.678,  6.037, -21.2, 4.8s [best-energy-ok]
ID 32-6: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.950, -0.974, 0.001, 0.120  8.305,  0.992,  0.151, -1.9, 5.9s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 33-7: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.488, -0.719, 0.006, 0.228 [refine-failed]
ID 34-8: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.852, -0.933, 0.002, 0.099 62.649,  0.540,  8.608, -26.0, 18.6s
ID 35-9: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.839, -0.897, 0.002, 0.213 67.031,  0.474,  9.855, -28.1, 7.3s
ID 36-10: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.575, -0.754, 0.006, 0.260 86.848,  0.116, 16.543, -37.9, 11.8s
ID 37-11: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.936, -0.933, 0.002, 0.201 54.818,  0.648,  6.591, -22.3, 4.2s
ID 38-12: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.965, -0.992, 0.001, 0.151  4.439,  0.998,  0.043, -0.3, 6.3s [best-energy-ok]
ID 39-13: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.851, -0.813, 0.006, 0.142 73.573,  0.366, 11.872, -31.3, 7.6s
ID 40-14: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.710, -0.777, 0.006, 0.082 83.696,  0.179, 15.364, -36.3, 17.1s
ID 41-15: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.850, -0.871, 0.005, 0.153 60.277,  0.574,  7.969, -24.8, 16.2s
ID 42-16: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.474, 0.079, 0.025, 0.077 88.301,  0.087, 17.101, -38.6, 28.0s
ID 43-17: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.675, -0.728, 0.006, 0.046 73.415,  0.369, 11.821, -31.2, 38.9s
ID 44-18: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.973, -0.999, 0.001, 0.150  4.443,  0.998,  0.043, -0.3, 7.3s
ID 45-19: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.511, 0.106, 0.023, 0.084 84.222,  0.169, 15.558, -36.5, 20.0s
ID 46-20: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.881, -0.877, 0.002, 0.356 59.313,  0.588,  7.716, -24.4, 5.5s
ID 47-22: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.685, -0.575, 0.009, 0.087 72.794,  0.379, 11.622, -30.9, 22.4s
  Refinement failed; continuing search without refined metrics.
ID 48-23: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.852, -0.844, 0.006, 0.076 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 49-24: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.668, -0.628, 0.009, 0.120 [refine-failed]
ID 50-25: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.854, -0.909, 0.003, 0.145 59.360,  0.587,  7.728, -24.4, 10.4s
ID 51-26: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.559, -0.667, 0.008, 0.093 83.956,  0.174, 15.460, -36.4, 5.8s
ID 52-27: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.864, -0.892, 0.005, 0.214 54.986,  0.646,  6.631, -22.4, 15.2s
  Refinement failed; continuing search without refined metrics.
ID 53-28: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.668, -0.628, 0.009, 0.120 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 54-29: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.712, -0.742, 0.005, 0.357 [refine-failed]
ID 55-30: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.684, -0.801, 0.006, 0.287 79.182,  0.266, 13.752, -34.0, 16.0s
ID 56-31: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.575, -0.754, 0.006, 0.260 86.848,  0.116, 16.543, -37.9, 11.7s
ID 57-32: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.922, -0.909, 0.002, 0.342 54.257,  0.655,  6.457, -22.0, 9.9s
ID 58-33: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.951, -0.953, 0.002, 0.199  8.798,  0.991,  0.170, -2.1, 7.2s
  Refinement failed; continuing search without refined metrics.
ID 59-34: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.848, -0.843, 0.005, 0.071 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 60-35: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.680, -0.653, 0.009, 0.085 [refine-failed]
ID 61-36: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.707, -0.819, 0.006, 0.289 78.649,  0.275, 13.567, -33.8, 14.4s
ID 62-37: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.953, -0.980, 0.001, 0.228  4.437,  0.998,  0.043, -0.3, 18.0s [best-energy-ok]
ID 63-38: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.853, -0.936, 0.002, 0.048 57.094,  0.618,  7.149, -23.3, 3.9s
  Refinement failed; continuing search without refined metrics.
ID 64-39: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.681, -0.690, 0.008, 0.189 [refine-failed]
ID 65-40: *  8   7   62 Pnma           0.81 4c 4c ,  vol=642.0 Å³ 0.924, -0.898, 0.003, 0.263 59.879,  0.580,  7.864, -24.7, 12.7s
Metrics: Wr=4.4371, R2=0.9977, Chi2=0.0432, score=-0.2869, accepted=True, E=-0.9803, dE=0.0183
Early stop: excellent solution found.

Final refinement results: Wr=4.4371, R2=0.9977, Chi2=0.0432
Best structure saved to 0510/cifs/Match_K_62.cif
Accepted solution: spg=62, Wr=4.4371, R2=0.9977, Chi2=0.0432, score=-0.2869, E=-0.9803, dE=0.0183, 
Good fit found early: spg=62, R2=0.9977, Chi2=0.0432, dE_global=0.0183. Stopping search after pair 4/35 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 9m 58.8s
  2) Structure inference: 32m 00.1s
  Total: 41m 58.8s
Best solution: spg=62, Wr=4.4371, R2=0.9977, Chi2=0.0432, score=-0.2869, E=-0.9803, dE=0.0183, 
Return best result in spg=62.
Best inferred-SG score observed: -0.2869