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Cl2Si_19

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCl2Si
Crystal Systemorthorhombic
Input SG19
Solved SG19
R20.9973
Chi20.029
Rwp/Wr4.9493
Statusaccepted
Valid Structures156
Candidates319
Total Time1h 5m 13.8s
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Search Details

Phase 1 SGs28
Phase 2 Pairs117
Refined Structures83
Refine Failures17
Reached maximum structure limit and Stop further generation.
Log Preview

ID 89-60: * 12  11   17 P2221          1.64 4e 2b 2a 4e ,  vol=400.0 Å³ 0.755, -3.254, 0.003, 0.053
  Refinement failed; continuing search without refined metrics.
ID 90-62: * 12  11   17 P2221          1.64 4e 2b 2a 4e ,  vol=400.0 Å³ 0.730, -3.439, 0.001, 0.071 [refine-failed]
Metrics: Wr=79.8104, R2=0.3004, Chi2=7.5451, score=-32.9825, accepted=False, E=-3.7578, dE=0.0274

Final refinement results: Wr=79.8104, R2=0.3004, Chi2=7.5451
Best structure saved to 0510/cifs/Match_Cl2Si_17.cif

[Pair 3/117] vol=400.0 Å³, spg=19, dims=   7.192    13.804     4.029: 1 WP choices.
WP #1: spg=19, count=10, dof=9, n_wps=3, wyckoff=[['4a', '4a'], ['4a']]
  Refinement failed; continuing search without refined metrics.
ID 91-1: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.899, -4.012, 0.004, 0.087 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 92-2: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.839, -3.484, 0.010, 0.095 [refine-failed]
ID 93-3: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.763, -3.447, 0.010, 0.050
ID 94-4: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.886, -4.022, 0.003, 0.096 81.982,  0.262,  7.961, -34.0, 11.2s [best-energy-ok]
ID 95-5: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.770, -3.497, 0.012, 0.078
ID 96-6: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.743, -3.486, 0.005, 0.090
ID 97-7: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.798, -3.417, 0.011, 0.081 89.265,  0.125,  9.439, -37.4, 5.1s
ID 98-8: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.915, -4.009, 0.005, 0.069 61.294,  0.587,  4.450, -24.5, 53.0s [best-energy-ok]
ID 99-9: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.728, -3.453, 0.012, 0.076
  Refinement failed; continuing search without refined metrics.
ID 100-10: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.938, -3.963, 0.003, 0.455 [refine-failed]
ID 101-11: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.887, -4.024, 0.002, 0.052 85.030,  0.206,  8.564, -35.4, 16.0s
ID 102-12: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.784, -3.510, 0.003, 0.088 93.036,  0.049, 10.253, -39.2, 29.7s
ID 103-13: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.882, -4.016, 0.004, 0.100 68.886,  0.479,  5.621, -28.0, 36.4s
ID 104-14: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.899, -3.444, 0.005, 0.074 68.628,  0.483,  5.579, -27.8, 4.8s
ID 105-15: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.941, -4.024, 0.002, 0.073  4.953,  0.997,  0.029, -0.5, 10.8s [best-energy-ok]
ID 106-16: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.895, -4.025, 0.002, 0.048  8.261,  0.993,  0.081, -1.8, 5.7s
ID 107-17: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.781, -3.486, 0.007, 0.081 87.537,  0.158,  9.077, -36.6, 39.1s
ID 108-18: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.575, -3.442, 0.011, 0.091
ID 109-19: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.881, -3.997, 0.004, 0.347 74.986,  0.382,  6.660, -30.8, 2.5s
  Refinement failed; continuing search without refined metrics.
ID 110-20: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.875, -3.369, 0.005, 0.091 [refine-failed]
ID 111-21: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.533, -3.434, 0.003, 0.082
ID 112-23: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.722, -3.451, 0.007, 0.085
ID 113-24: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.778, -3.446, 0.014, 0.094
ID 114-25: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.889, -4.020, 0.004, 0.089 77.493,  0.340,  7.113, -31.9, 10.7s
ID 115-27: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.885, -4.018, 0.002, 0.082 74.149,  0.396,  6.513, -30.4, 2.4s
ID 116-28: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.739, -3.500, 0.011, 0.238
ID 117-29: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.811, -3.323, 0.020, 0.086 85.880,  0.190,  8.736, -35.8, 2.9s
  Refinement failed; continuing search without refined metrics.
ID 118-30: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.888, -3.998, 0.010, 0.385 [refine-failed]
ID 119-31: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.627, -3.480, 0.002, 0.084
ID 120-32: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.900, -4.022, 0.002, 0.099 84.240,  0.221,  8.406, -35.0, 16.5s
ID 121-33: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.773, -3.506, 0.005, 0.073
ID 122-34: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.523, -2.005, 0.078, 0.093
ID 123-35: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.926, -4.009, 0.005, 0.055  4.954,  0.997,  0.029, -0.5, 55.8s
ID 124-36: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.875, -3.496, 0.010, 0.090 80.486,  0.289,  7.673, -33.3, 4.4s
  Refinement failed; continuing search without refined metrics.
ID 125-37: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.824, -3.716, 0.010, 0.195 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 126-38: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.892, -4.007, 0.007, 0.072 [refine-failed]
ID 127-39: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.739, -3.494, 0.005, 0.079
ID 128-40: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.890, -4.023, 0.002, 0.032 86.367,  0.181,  8.836, -36.0, 14.6s
ID 129-41: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.883, -3.466, 0.009, 0.232 52.547,  0.697,  3.271, -20.6, 2.6s
ID 130-42: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.723, -3.480, 0.009, 0.065
ID 131-43: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.775, -3.483, 0.007, 0.073
ID 132-44: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.940, -4.026, 0.001, 0.066  4.949,  0.997,  0.029, -0.5, 4.7s [best-energy-ok]
ID 133-46: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.829, -4.022, 0.002, 0.071 79.101,  0.313,  7.412, -32.7, 7.0s
ID 134-47: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.900, -3.504, 0.009, 0.089 50.101,  0.724,  2.973, -19.5, 4.0s
ID 135-48: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.781, -3.475, 0.007, 0.090 89.792,  0.114,  9.550, -37.7, 3.1s
ID 136-49: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.897, -4.018, 0.001, 0.145 78.733,  0.319,  7.343, -32.5, 6.0s
  Refinement failed; continuing search without refined metrics.
ID 137-51: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.912, -3.971, 0.006, 0.379 [refine-failed]
ID 138-52: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.796, -3.499, 0.010, 0.081 86.860,  0.171,  8.937, -36.3, 11.6s
ID 139-53: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.868, -4.019, 0.002, 0.085 81.551,  0.270,  7.878, -33.8, 4.6s
ID 140-54: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.883, -4.023, 0.002, 0.069 73.473,  0.407,  6.394, -30.1, 2.5s
ID 141-55: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.860, -3.354, 0.008, 0.067 78.731,  0.319,  7.342, -32.5, 3.2s
ID 142-56: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.620, -3.442, 0.004, 0.164
ID 143-57: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.704, -4.012, 0.004, 0.081 87.274,  0.163,  9.022, -36.5, 7.3s
ID 144-58: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.839, -4.021, 0.002, 0.081 82.123,  0.259,  7.989, -34.1, 5.3s
  Refinement failed; continuing search without refined metrics.
ID 145-59: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.789, -3.471, 0.009, 0.096 [refine-failed]
ID 146-60: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.903, -3.476, 0.009, 0.289 25.016,  0.931,  0.741, -8.8, 21.7s
ID 147-61: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.493, -3.347, 0.008, 0.071
ID 148-64: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.878, -3.503, 0.009, 0.072 69.859,  0.464,  5.781, -28.4, 5.7s
ID 149-65: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.840, -4.018, 0.003, 0.081 87.948,  0.151,  9.162, -36.8, 5.9s
ID 150-66: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.862, -3.441, 0.006, 0.082 64.697,  0.540,  4.958, -26.1, 3.1s
ID 151-67: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.730, -3.437, 0.001, 0.075
ID 152-68: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.798, -3.486, 0.006, 0.063 88.894,  0.132,  9.360, -37.2, 44.2s
ID 153-69: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.818, -3.526, 0.003, 0.159 82.993,  0.244,  8.159, -34.5, 9.5s
ID 154-70: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.908, -4.012, 0.005, 0.097 61.855,  0.580,  4.532, -24.8, 55.4s
ID 155-71: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.876, -3.401, 0.019, 0.103 81.653,  0.268,  7.898, -33.8, 2.9s
ID 156-72: * 12  12   19 P212121        1.64 4a 4a 4a ,  vol=400.0 Å³ 0.797, -3.715, 0.008, 0.090 76.900,  0.351,  7.005, -31.6, 48.3s
Metrics: Wr=4.9493, R2=0.9973, Chi2=0.0290, score=-0.4896, accepted=True, E=-4.0258, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=4.9493, R2=0.9973, Chi2=0.0290
Best structure saved to 0510/cifs/Match_Cl2Si_19.cif
Accepted solution: spg=19, Wr=4.9493, R2=0.9973, Chi2=0.0290, score=-0.4896, E=-4.0258, dE=0.0000, 
Good fit found early: spg=19, R2=0.9973, Chi2=0.0290, dE_global=0.0000. Stopping search after pair 3/117 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 5m 45.4s
  2) Structure inference: 59m 28.4s
  Total: 1h 5m 13.8s
Best solution: spg=19, Wr=4.9493, R2=0.9973, Chi2=0.0290, score=-0.4896, E=-4.0258, dE=0.0000, 
Return best result in spg=19.
Best inferred-SG score observed: -0.4896