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AuCdRbS2_54

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAuCdRbS2
Crystal Systemorthorhombic
Input SG54
Solved SG54
R20.9986
Chi20.0192
Rwp/Wr3.7023
Statusaccepted
Valid Structures101
Candidates115
Total Time28m 05.1s
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Search Details

Phase 1 SGs44
Phase 2 Pairs31
Refined Structures71
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview

ID 24-28: * 20   9   54 Pcca           5.29 4c 4d 4e 8f ,  vol=576.3 Å³ 0.748, -2.806, 0.003, 0.095 88.132,  0.186, 10.903, -37.2, 2.1s
ID 25-30: * 20   9   54 Pcca           5.29 4c 4d 4e 8f ,  vol=576.3 Å³ 0.714, -2.837, 0.015, 0.347 91.004,  0.132, 11.625, -38.5, 10.7s
ID 26-31: * 20   9   54 Pcca           5.29 4c 4d 4e 8f ,  vol=576.3 Å³ 0.766, -2.812, 0.003, 0.075 85.731,  0.229, 10.317, -36.0, 7.4s
  Refinement failed; continuing search without refined metrics.
ID 27-32: * 20   9   54 Pcca           5.29 4c 4d 4e 8f ,  vol=576.3 Å³ 0.725, -2.647, 0.019, 0.098 [refine-failed]
ID 28-35: * 20   9   54 Pcca           5.29 4c 4d 4e 8f ,  vol=576.3 Å³ 0.715, -2.809, 0.001, 0.075 82.860,  0.280,  9.638, -34.7, 21.7s
ID 29-36: * 20   9   54 Pcca           5.29 4c 4d 4e 8f ,  vol=576.3 Å³ 0.616, -2.981, 0.039, 0.094
ID 30-38: * 20   9   54 Pcca           5.29 4c 4d 4e 8f ,  vol=576.3 Å³ 0.634, -2.979, 0.044, 0.089
ID 31-39: * 20   9   54 Pcca           5.29 4c 4d 4e 8f ,  vol=576.3 Å³ 0.697, -2.841, 0.017, 0.250
ID 32-40: * 20   9   54 Pcca           5.29 4c 4d 4e 8f ,  vol=576.3 Å³ 0.665, -2.929, 0.019, 0.096
WP #2: spg=54, count=1, dof=6, n_wps=4, wyckoff=[['4d'], ['4c'], ['4e'], ['8f']]
ID 33-2: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.826, -2.876, 0.008, 0.084 76.210,  0.391,  8.153, -31.5, 4.4s
ID 34-3: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.796, -3.295, 0.015, 0.362 83.859,  0.263,  9.872, -35.1, 4.4s [best-energy-ok]
ID 35-4: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.802, -3.308, 0.015, 0.095 83.041,  0.277,  9.680, -34.7, 6.3s [best-energy-ok]
ID 36-5: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.862, -3.023, 0.018, 0.095 60.850,  0.612,  5.198, -24.5, 8.4s
ID 37-6: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.799, -3.309, 0.016, 0.100 83.205,  0.274,  9.718, -34.8, 7.0s
ID 38-7: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.732, -2.809, 0.009, 0.151
ID 39-8: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.801, -3.281, 0.013, 0.379 81.595,  0.302,  9.346, -34.1, 6.9s [best-energy-ok]
ID 40-9: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.803, -3.305, 0.017, 0.285 82.932,  0.279,  9.654, -34.7, 5.7s
ID 41-11: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.828, -3.005, 0.023, 0.096 75.525,  0.402,  8.007, -31.2, 8.0s
ID 42-13: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.845, -3.288, 0.014, 0.260 78.107,  0.360,  8.564, -32.4, 2.1s [best-energy-ok]
ID 43-14: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.842, -2.879, 0.008, 0.099 77.192,  0.375,  8.364, -32.0, 6.7s
ID 44-15: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.793, -3.293, 0.015, 0.353 83.970,  0.261,  9.898, -35.2, 5.2s
ID 45-16: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.822, -2.755, 0.004, 0.093 76.204,  0.391,  8.152, -31.5, 4.7s
ID 46-17: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.845, -3.010, 0.019, 0.146 66.456,  0.537,  6.199, -27.0, 7.5s
ID 47-18: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.842, -2.964, 0.020, 0.144 72.066,  0.455,  7.290, -29.6, 3.6s
ID 48-19: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.806, -3.307, 0.015, 0.099 83.251,  0.273,  9.729, -34.8, 8.0s
ID 49-21: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.716, -2.709, 0.075, 0.061
ID 50-22: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.796, -3.311, 0.015, 0.091 84.254,  0.256,  9.965, -35.3, 5.7s
ID 51-23: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.889, -3.019, 0.019, 0.090 58.209,  0.645,  4.756, -23.3, 2.7s
ID 52-25: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.797, -3.310, 0.014, 0.096 84.281,  0.255,  9.971, -35.3, 5.3s
ID 53-26: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.789, -2.960, 0.024, 0.090 74.870,  0.412,  7.869, -30.9, 5.9s
ID 54-27: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.731, -3.024, 0.027, 0.082 82.966,  0.278,  9.662, -34.7, 3.8s
ID 55-28: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.732, -2.727, 0.015, 0.075
ID 56-29: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.865, -3.024, 0.022, 0.100 63.271,  0.580,  5.620, -25.6, 10.1s
ID 57-30: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.735, -3.015, 0.011, 0.261 76.432,  0.387,  8.200, -31.6, 16.6s
ID 58-31: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.838, -2.739, 0.002, 0.089 71.243,  0.468,  7.125, -29.2, 4.5s
ID 59-32: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.864, -3.027, 0.020, 0.063 63.985,  0.571,  5.747, -25.9, 2.1s
ID 60-33: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.697, -3.026, 0.010, 0.081
ID 61-35: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.755, -2.861, 0.002, 0.158 76.401,  0.388,  8.194, -31.6, 6.4s
ID 62-36: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.808, -3.305, 0.014, 0.108 82.994,  0.278,  9.669, -34.7, 7.5s
ID 63-37: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.789, -3.312, 0.016, 0.071 85.143,  0.240, 10.176, -35.7, 5.1s
ID 64-38: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.860, -2.979, 0.021, 0.165 68.603,  0.507,  6.607, -28.0, 3.6s
ID 65-39: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.723, -3.024, 0.009, 0.098 80.900,  0.314,  9.187, -33.7, 5.2s
ID 66-40: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.790, -3.312, 0.015, 0.042 85.043,  0.242, 10.152, -35.7, 16.6s
ID 67-41: * 20   9   54 Pcca           5.29 4d 4c 4e 8f ,  vol=576.3 Å³ 0.791, -3.309, 0.017, 0.197 84.610,  0.249, 10.049, -35.5, 5.6s
Metrics: Wr=78.1067, R2=0.3604, Chi2=8.5638, score=-32.4149, accepted=False, E=-3.2881, dE=0.0239

Final refinement results: Wr=78.1067, R2=0.3604, Chi2=8.5638
Best structure saved to 0510/cifs/Match_AuCdRbS2_54.cif
WP #3: spg=54, count=1, dof=6, n_wps=4, wyckoff=[['4d'], ['4e'], ['4c'], ['8f']]
ID 68-2: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.962, -3.380, 0.006, 0.094  9.273,  0.991,  0.121, -2.2, 5.1s [best-energy-ok]
ID 69-3: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.879, -3.135, 0.001, 0.091 57.962,  0.648,  4.716, -23.2, 3.7s
ID 70-4: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.932, -3.380, 0.001, 0.080 18.874,  0.963,  0.500, -6.2, 12.1s
ID 71-5: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.874, -3.134, 0.002, 0.089 59.561,  0.628,  4.980, -23.9, 3.9s
ID 72-6: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.984, -3.386, 0.001, 0.050  3.786,  0.998,  0.020, -0.0, 4.0s [best-energy-ok]
ID 73-8: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.893, -3.129, 0.001, 0.180 54.873,  0.684,  4.227, -21.8, 4.3s
ID 74-9: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.892, -2.783, 0.003, 0.099 63.456,  0.578,  5.652, -25.6, 5.8s
ID 75-11: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.873, -3.136, 0.000, 0.070 58.536,  0.641,  4.810, -23.4, 6.9s
ID 76-13: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.814, -3.012, 0.007, 0.085 67.052,  0.529,  6.311, -27.3, 6.0s
ID 77-14: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.819, -2.821, 0.009, 0.130 58.052,  0.647,  4.731, -23.2, 5.2s
ID 78-15: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.979, -3.386, 0.000, 0.095  3.708,  0.999,  0.019, 0.0, 5.0s [best-energy-ok]
ID 79-16: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.974, -3.382, 0.001, 0.083  3.940,  0.998,  0.022, -0.1, 4.7s
ID 80-17: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.861, -3.137, 0.002, 0.079 60.047,  0.622,  5.061, -24.1, 4.7s
ID 81-18: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.851, -3.200, 0.011, 0.096 63.110,  0.582,  5.591, -25.5, 6.2s
ID 82-19: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.890, -3.138, 0.004, 0.089 55.532,  0.677,  4.329, -22.1, 5.4s
ID 83-22: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.956, -3.382, 0.006, 0.070  8.163,  0.993,  0.094, -1.8, 7.4s
ID 84-23: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.897, -2.820, 0.014, 0.341 58.327,  0.643,  4.776, -23.3, 5.1s
ID 85-24: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.958, -3.387, 0.001, 0.057  3.780,  0.999,  0.020, -0.0, 5.7s
ID 86-25: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.782, -2.828, 0.012, 0.089 68.776,  0.504,  6.640, -28.1, 6.9s
ID 87-26: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.949, -3.383, 0.005, 0.071  8.841,  0.992,  0.110, -2.1, 8.2s
ID 88-27: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.960, -3.372, 0.002, 0.392  3.716,  0.999,  0.019, 0.0, 6.2s
ID 89-28: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.905, -2.839, 0.005, 0.398 61.888,  0.598,  5.377, -24.9, 5.5s
ID 90-29: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.850, -3.109, 0.010, 0.179 59.895,  0.624,  5.036, -24.0, 4.4s
ID 91-30: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.987, -3.379, 0.004, 0.387  3.786,  0.998,  0.020, -0.0, 4.5s
ID 92-31: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.844, -3.200, 0.007, 0.097 57.576,  0.652,  4.653, -23.0, 6.0s
ID 93-32: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.886, -3.056, 0.002, 0.090 67.462,  0.523,  6.389, -27.5, 5.1s
ID 94-33: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.932, -3.384, 0.004, 0.082 19.125,  0.962,  0.513, -6.3, 7.8s
ID 95-35: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.785, -2.768, 0.007, 0.062 71.786,  0.460,  7.234, -29.5, 5.4s
ID 96-36: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.931, -3.386, 0.003, 0.082 10.349,  0.989,  0.150, -2.7, 16.2s
ID 97-37: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.747, -2.835, 0.014, 0.093
ID 98-38: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.819, -3.038, 0.027, 0.215 58.472,  0.642,  4.799, -23.4, 5.2s
ID 99-39: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.987, -3.383, 0.000, 0.092  3.702,  0.999,  0.019, 0.0, 5.8s [best-energy-ok]
ID 100-40: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.921, -3.114, 0.001, 0.149  8.151,  0.993,  0.093, -1.8, 15.1s
ID 101-41: * 20   9   54 Pcca           5.29 4d 4e 4c 8f ,  vol=576.3 Å³ 0.909, -3.335, 0.013, 0.087 58.985,  0.635,  4.884, -23.6, 7.0s
Metrics: Wr=3.7023, R2=0.9986, Chi2=0.0192, score=0.0131, accepted=True, E=-3.3834, dE=0.0039
Early stop: excellent solution found.

Final refinement results: Wr=3.7023, R2=0.9986, Chi2=0.0192
Best structure saved to 0510/cifs/Match_AuCdRbS2_54.cif
Accepted solution: spg=54, Wr=3.7023, R2=0.9986, Chi2=0.0192, score=0.0131, E=-3.3834, dE=0.0039, 
Good fit found early: spg=54, R2=0.9986, Chi2=0.0192, dE_global=0.0039. Stopping search after pair 1/31 and 3 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 4m 31.6s
  2) Structure inference: 23m 33.5s
  Total: 28m 05.1s
Best solution: spg=54, Wr=3.7023, R2=0.9986, Chi2=0.0192, score=0.0131, E=-3.3834, dE=0.0039, 
Return best result in spg=54.
Best inferred-SG score observed: 0.0131