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Br3Cs_62

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBr3Cs
Crystal Systemorthorhombic
Input SG62
Solved SG33
R20.9984
Chi20.0318
Rwp/Wr3.7924
Statusaccepted
Valid Structures95
Candidates63
Total Time52m 12.4s
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Search Details

Phase 1 SGs31
Phase 2 Pairs37
Refined Structures68
Refine Failures17
Reached maximum structure limit and Stop further generation.
Log Preview

ID 21-21: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.793, -2.387, 0.002, 0.074 80.854,  0.292, 14.461, -34.8, 17.4s
ID 22-22: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.831, -2.442, 0.004, 0.091 73.833,  0.410, 12.058, -31.3, 5.5s
ID 23-23: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.765, -2.322, 0.008, 0.075 76.249,  0.370, 12.860, -32.5, 26.7s
ID 24-24: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.757, -2.311, 0.009, 0.089 89.018,  0.142, 17.528, -38.9, 5.2s
ID 25-25: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.888, -2.295, 0.002, 0.093 72.180,  0.436, 11.524, -30.5, 4.1s
ID 26-26: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.726, -2.344, 0.000, 0.075 79.049,  0.323, 13.822, -33.9, 17.4s
ID 27-28: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.679, -2.321, 0.006, 0.081
  Refinement failed; continuing search without refined metrics.
ID 28-29: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.783, -2.159, 0.002, 0.077 [refine-failed]
ID 29-30: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.763, -2.288, 0.000, 0.088 88.794,  0.146, 17.440, -38.8, 10.6s
ID 30-31: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.680, -2.183, 0.010, 0.071
ID 31-32: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.650, -2.244, 0.010, 0.063
ID 32-33: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.976, -2.412, 0.002, 0.077  3.792,  0.998,  0.032, -0.0, 6.2s [best-energy-ok]
ID 33-34: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.704, -2.302, 0.011, 0.071 87.543,  0.170, 16.952, -38.2, 5.1s
ID 34-35: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.681, -2.324, 0.007, 0.075
ID 35-36: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.841, -2.347, 0.001, 0.082 68.746,  0.488, 10.454, -28.9, 14.1s
ID 36-37: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.846, -2.445, 0.002, 0.093 69.595,  0.475, 10.714, -29.3, 30.0s
  Refinement failed; continuing search without refined metrics.
ID 37-38: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.782, -2.222, 0.008, 0.093 [refine-failed]
ID 38-39: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.816, -2.382, 0.001, 0.086 72.073,  0.437, 11.490, -30.5, 13.0s
ID 39-40: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.765, -2.310, 0.006, 0.078 79.346,  0.318, 13.926, -34.0, 11.6s
ID 40-41: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.825, -2.444, 0.003, 0.076 72.777,  0.426, 11.716, -30.8, 8.1s
  Refinement failed; continuing search without refined metrics.
ID 41-42: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.765, -2.344, 0.005, 0.091 [refine-failed]
ID 42-43: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.758, -2.343, 0.003, 0.059 83.016,  0.254, 15.244, -35.9, 13.6s
ID 43-44: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.861, -2.312, 0.002, 0.076 71.584,  0.445, 11.335, -30.2, 5.3s
  Refinement failed; continuing search without refined metrics.
ID 44-45: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.906, -2.400, 0.000, 0.069 [refine-failed]
ID 45-46: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.861, -2.196, 0.006, 0.063 79.228,  0.320, 13.885, -34.0, 31.0s
ID 46-47: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.839, -2.446, 0.002, 0.067 70.872,  0.456, 11.111, -29.9, 9.4s
ID 47-48: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.622, -2.298, 0.013, 0.058
  Refinement failed; continuing search without refined metrics.
ID 48-49: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.817, -2.379, 0.002, 0.069 [refine-failed]
ID 49-50: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.834, -2.449, 0.002, 0.046 71.296,  0.450, 11.244, -30.1, 27.8s
ID 50-51: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.703, -2.328, 0.008, 0.073 84.555,  0.226, 15.815, -36.6, 39.7s
ID 51-52: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.838, -2.257, 0.005, 0.076 64.698,  0.547,  9.259, -26.9, 4.6s
ID 52-53: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.753, -2.361, 0.004, 0.096 86.028,  0.199, 16.371, -37.4, 6.3s
  Refinement failed; continuing search without refined metrics.
ID 53-54: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.768, -2.245, 0.006, 0.083 [refine-failed]
ID 54-55: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.673, -2.242, 0.004, 0.090
  Refinement failed; continuing search without refined metrics.
ID 55-56: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.797, -2.350, 0.002, 0.087 [refine-failed]
ID 56-57: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.698, -2.195, 0.012, 0.077
ID 57-58: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.990, -2.415, 0.002, 0.070  3.798,  0.998,  0.032, -0.0, 13.4s
ID 58-60: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.809, -2.315, 0.005, 0.098 77.065,  0.357, 13.137, -32.9, 38.0s
ID 59-61: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.792, -2.119, 0.005, 0.091 85.648,  0.206, 16.226, -37.2, 15.1s
ID 60-62: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.849, -2.446, 0.003, 0.081 70.980,  0.454, 11.144, -29.9, 7.0s
ID 61-63: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.795, -2.304, 0.004, 0.089 73.899,  0.409, 12.080, -31.4, 9.1s
ID 62-64: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.833, -2.386, 0.001, 0.080 76.944,  0.359, 13.096, -32.9, 5.5s
ID 63-65: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.793, -2.346, 0.004, 0.081 85.207,  0.214, 16.060, -37.0, 9.3s
ID 64-66: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.831, -2.355, 0.003, 0.079 73.156,  0.420, 11.838, -31.0, 3.7s
ID 65-67: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.758, -2.274, 0.009, 0.095 84.989,  0.218, 15.978, -36.9, 9.1s
ID 66-68: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.636, -2.279, 0.011, 0.057
ID 67-69: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.829, -2.446, 0.004, 0.073 74.292,  0.402, 12.209, -31.6, 18.0s
ID 68-71: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.664, -2.325, 0.008, 0.095
ID 69-72: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.951, -2.403, 0.000, 0.090  3.793,  0.998,  0.032, -0.0, 5.8s
ID 70-73: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.834, -2.257, 0.004, 0.058 90.995,  0.103, 18.316, -39.9, 4.8s
ID 71-74: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.804, -2.438, 0.004, 0.097 73.424,  0.416, 11.925, -31.1, 30.4s
ID 72-75: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.845, -2.379, 0.001, 0.077 74.768,  0.395, 12.366, -31.8, 5.0s
ID 73-76: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.843, -2.307, 0.004, 0.091 69.766,  0.473, 10.767, -29.4, 9.1s
ID 74-77: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.755, -2.347, 0.010, 0.071 74.283,  0.402, 12.206, -31.6, 16.4s
ID 75-78: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.863, -2.290, 0.001, 0.080 66.662,  0.519,  9.830, -27.9, 51.9s
ID 76-79: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.942, -2.403, 0.001, 0.068  3.811,  0.998,  0.032, -0.0, 8.6s
ID 77-80: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.859, -2.375, 0.001, 0.080 66.698,  0.518,  9.840, -27.9, 6.8s
ID 78-81: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.743, -2.383, 0.005, 0.070 84.659,  0.224, 15.854, -36.7, 5.9s
ID 79-82: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.882, -2.302, 0.003, 0.091 77.951,  0.342, 13.441, -33.4, 11.2s
ID 80-84: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.840, -2.350, 0.002, 0.087 73.972,  0.407, 12.104, -31.4, 9.0s
ID 81-85: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.752, -2.338, 0.005, 0.079 79.330,  0.318, 13.921, -34.0, 17.2s
ID 82-86: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.825, -2.354, 0.007, 0.094 73.890,  0.409, 12.077, -31.4, 10.7s
ID 83-87: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.726, -2.326, 0.009, 0.065 86.561,  0.189, 16.574, -37.7, 35.0s
ID 84-88: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.835, -2.370, 0.001, 0.071 77.145,  0.356, 13.165, -33.0, 8.8s
ID 85-89: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.739, -2.232, 0.003, 0.079 91.057,  0.102, 18.341, -39.9, 7.7s
  Refinement failed; continuing search without refined metrics.
ID 86-90: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.710, -2.334, 0.009, 0.069 [refine-failed]
ID 87-91: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.822, -2.255, 0.006, 0.081 90.361,  0.116, 18.061, -39.6, 13.0s
ID 88-93: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.886, -2.314, 0.002, 0.063 75.044,  0.390, 12.457, -31.9, 5.5s
  Refinement failed; continuing search without refined metrics.
ID 89-94: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.747, -2.243, 0.007, 0.089 [refine-failed]
ID 90-95: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.891, -2.311, 0.001, 0.068 76.156,  0.372, 12.829, -32.5, 10.6s
ID 91-96: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.796, -2.353, 0.003, 0.079 86.854,  0.183, 16.686, -37.8, 3.3s
ID 92-97: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.668, -2.331, 0.006, 0.080
ID 93-98: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.823, -2.365, 0.001, 0.067 78.495,  0.333, 13.629, -33.6, 7.7s
ID 94-99: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.982, -2.414, 0.002, 0.069  3.794,  0.998,  0.032, -0.0, 6.3s
  Refinement failed; continuing search without refined metrics.
ID 95-101: * 16  15   33 Pna21          3.55 4a 4a 4a 4a ,  vol=697.6 Å³ 0.842, -2.323, 0.006, 0.066 [refine-failed]
Metrics: Wr=3.7924, R2=0.9984, Chi2=0.0318, score=-0.0257, accepted=True, E=-2.4124, dE=0.0377
Early stop: excellent solution found.

Final refinement results: Wr=3.7924, R2=0.9984, Chi2=0.0318
Best structure saved to 0510/cifs/Match_Br3Cs_33.cif
Accepted solution: spg=33, Wr=3.7924, R2=0.9984, Chi2=0.0318, score=-0.0257, E=-2.4124, dE=0.0377, 
Good fit found early: spg=33, R2=0.9984, Chi2=0.0318, dE_global=0.0377. Stopping search after pair 1/37 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 6m 47.6s
  2) Structure inference: 45m 24.8s
  Total: 52m 12.4s
Best solution: spg=33, Wr=3.7924, R2=0.9984, Chi2=0.0318, score=-0.0257, E=-2.4124, dE=0.0377, 
Return best result in spg=33.
Best inferred-SG score observed: -0.0257