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AgCeSi2_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAgCeSi2
Crystal Systemorthorhombic
Input SG63
Solved SG4
R20.998
Chi20.0175
Rwp/Wr4.4488
Statusaccepted
Valid Structures119
Candidates391
Total Time1h 6m 13.8s
Search Details
Phase 1 SGs91
Phase 2 Pairs137
Refined Structures92
Refine Failures9
Reached maximum structure limit and Stop further generation.
Log Preview
ID 51-8: * 8 9 13 P2/c 6.45 2f 2e 4g , vol=156.6 ų 0.741, -4.905, 0.006, 0.067 66.702, 0.540, 3.925, -26.7, 18.0s ID 52-9: * 8 9 13 P2/c 6.45 2f 2e 4g , vol=156.6 ų 0.742, -4.905, 0.005, 0.091 66.530, 0.543, 3.904, -26.6, 9.7s [best-energy-ok] ID 53-12: * 8 9 13 P2/c 6.45 2f 2e 4g , vol=156.6 ų 0.740, -4.905, 0.007, 0.093 68.040, 0.522, 4.084, -27.3, 23.3s ID 54-13: * 8 9 13 P2/c 6.45 2f 2e 4g , vol=156.6 ų 0.742, -4.905, 0.004, 0.073 67.586, 0.528, 4.029, -27.0, 23.7s ID 55-14: * 8 9 13 P2/c 6.45 2f 2e 4g , vol=156.6 ų 0.744, -4.905, 0.003, 0.095 67.641, 0.527, 4.036, -27.1, 22.7s ID 56-15: * 8 9 13 P2/c 6.45 2f 2e 4g , vol=156.6 ų 0.739, -4.906, 0.008, 0.081 67.883, 0.524, 4.065, -27.2, 22.1s ID 57-16: * 8 9 13 P2/c 6.45 2f 2e 4g , vol=156.6 ų 0.474, -3.910, 0.109, 0.136 ID 58-18: * 8 9 13 P2/c 6.45 2f 2e 4g , vol=156.6 ų 0.741, -4.906, 0.006, 0.084 67.631, 0.527, 4.035, -27.1, 24.1s ID 59-19: * 8 9 13 P2/c 6.45 2f 2e 4g , vol=156.6 ų 0.741, -4.905, 0.006, 0.067 66.702, 0.540, 3.925, -26.7, 17.9s ID 60-20: * 8 9 13 P2/c 6.45 2f 2e 4g , vol=156.6 ų 0.755, -4.873, 0.011, 0.071 67.215, 0.533, 3.985, -26.9, 14.9s ID 61-22: * 8 9 13 P2/c 6.45 2f 2e 4g , vol=156.6 ų 0.741, -4.905, 0.006, 0.086 67.709, 0.526, 4.044, -27.1, 22.9s ID 62-23: * 8 9 13 P2/c 6.45 2f 2e 4g , vol=156.6 ų 0.755, -4.873, 0.009, 0.035 63.393, 0.585, 3.545, -25.2, 11.1s [best-energy-ok] ID 63-25: * 8 9 13 P2/c 6.45 2f 2e 4g , vol=156.6 ų 0.270, -3.498, 0.203, 0.053 Metrics: Wr=63.3929, R2=0.5847, Chi2=3.5448, score=-25.1891, accepted=False, E=-4.8734, dE=0.0323 Final refinement results: Wr=63.3929, R2=0.5847, Chi2=3.5448 Best structure saved to 0510/cifs/Match_AgCeSi2_13.cif [Pair 5/137] vol=156.6 ų, spg=4, dims= 9.095 4.218 4.194 76.710: 1 WP choices. WP #1: spg=4, count=13, dof=12, n_wps=4, wyckoff=[['2a'], ['2a'], ['2a', '2a']] ID 64-1: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.987, -5.402, 0.003, 0.062 8.255, 0.993, 0.060, -1.8, 5.9s [best-energy-ok] ID 65-2: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.655, -5.116, 0.018, 0.080 ID 66-3: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.673, -5.115, 0.017, 0.085 ID 67-4: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.866, -5.258, 0.017, 0.075 64.646, 0.568, 3.686, -25.7, 6.9s ID 68-5: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.964, -5.209, 0.023, 0.059 10.410, 0.989, 0.096, -2.7, 6.9s ID 69-6: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.987, -5.403, 0.003, 0.078 8.079, 0.993, 0.058, -1.8, 4.7s [best-energy-ok] ID 70-7: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.658, -5.116, 0.018, 0.081 ID 71-8: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.802, -5.184, 0.023, 0.062 65.914, 0.551, 3.832, -26.3, 50.4s ID 72-9: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.801, -5.183, 0.023, 0.078 66.166, 0.548, 3.862, -26.4, 35.2s ID 73-11: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.987, -5.402, 0.003, 0.072 4.449, 0.998, 0.017, -0.3, 5.4s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 74-13: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.869, -5.259, 0.017, 0.090 [refine-failed] ID 75-14: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.945, -4.818, 0.008, 0.072 14.422, 0.979, 0.183, -4.3, 19.6s ID 76-15: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.786, -4.929, 0.010, 0.098 65.757, 0.553, 3.814, -26.2, 34.6s ID 77-17: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.803, -5.183, 0.022, 0.081 66.494, 0.543, 3.900, -26.6, 19.4s Refinement failed; continuing search without refined metrics. ID 78-18: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.773, -5.085, 0.021, 0.097 [refine-failed] ID 79-19: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.664, -5.115, 0.018, 0.078 ID 80-20: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.797, -5.185, 0.020, 0.078 69.570, 0.500, 4.269, -27.9, 39.4s ID 81-21: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.643, -5.117, 0.018, 0.092 ID 82-23: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.988, -5.402, 0.003, 0.066 8.158, 0.993, 0.059, -1.8, 4.9s ID 83-24: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.669, -5.115, 0.018, 0.080 ID 84-25: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.757, -5.187, 0.019, 0.087 80.229, 0.335, 5.678, -32.7, 32.7s ID 85-26: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.869, -5.258, 0.016, 0.081 63.987, 0.577, 3.612, -25.5, 22.1s Refinement failed; continuing search without refined metrics. ID 86-27: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.867, -5.259, 0.017, 0.072 [refine-failed] Refinement failed; continuing search without refined metrics. ID 87-28: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.922, -4.874, 0.037, 0.071 [refine-failed] Refinement failed; continuing search without refined metrics. ID 88-29: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.866, -5.259, 0.018, 0.063 [refine-failed] ID 89-30: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.646, -5.117, 0.018, 0.076 ID 90-32: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.942, -4.819, 0.010, 0.090 22.897, 0.946, 0.462, -7.8, 17.3s ID 91-33: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.677, -5.115, 0.017, 0.074 ID 92-34: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.704, -5.090, 0.019, 0.075 77.088, 0.386, 5.242, -31.3, 28.6s ID 93-35: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.843, -4.800, 0.041, 0.073 55.256, 0.684, 2.693, -21.6, 7.3s ID 94-36: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.705, -5.089, 0.019, 0.080 77.161, 0.385, 5.252, -31.3, 44.5s ID 95-37: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.799, -5.184, 0.023, 0.069 66.497, 0.543, 3.900, -26.6, 33.0s ID 96-39: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.770, -5.040, 0.013, 0.075 66.057, 0.549, 3.849, -26.4, 28.5s ID 97-43: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.724, -5.090, 0.020, 0.064 74.476, 0.427, 4.893, -30.1, 43.8s Refinement failed; continuing search without refined metrics. ID 98-44: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.800, -5.186, 0.021, 0.084 [refine-failed] ID 99-45: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.945, -4.820, 0.008, 0.080 16.438, 0.972, 0.238, -5.2, 21.4s ID 100-46: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.654, -5.117, 0.017, 0.085 ID 101-47: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.866, -5.259, 0.017, 0.077 67.910, 0.523, 4.068, -27.2, 59.1s Refinement failed; continuing search without refined metrics. ID 102-48: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.767, -5.086, 0.020, 0.079 [refine-failed] ID 103-49: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.828, -5.050, 0.011, 0.096 57.973, 0.653, 2.965, -22.8, 26.5s Refinement failed; continuing search without refined metrics. ID 104-50: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.885, -4.814, 0.064, 0.093 [refine-failed] ID 105-51: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.938, -4.832, 0.039, 0.092 67.645, 0.527, 4.036, -27.1, 54.8s ID 106-52: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.739, -5.031, 0.039, 0.069 66.038, 0.549, 3.847, -26.4, 9.4s ID 107-53: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.804, -5.184, 0.022, 0.087 65.592, 0.555, 3.795, -26.2, 20.2s ID 108-55: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.867, -5.258, 0.017, 0.076 64.368, 0.572, 3.655, -25.6, 7.0s ID 109-56: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.752, -4.191, 0.057, 0.099 ID 110-57: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.866, -5.259, 0.018, 0.081 66.816, 0.539, 3.938, -26.7, 45.6s ID 111-58: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.476, -4.936, 0.054, 0.085 ID 112-59: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.800, -5.185, 0.023, 0.052 66.722, 0.540, 3.927, -26.7, 33.9s ID 113-60: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.866, -5.258, 0.017, 0.096 64.599, 0.569, 3.681, -25.7, 6.9s ID 114-61: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.866, -5.258, 0.017, 0.093 68.637, 0.513, 4.156, -27.5, 32.8s ID 115-62: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.987, -5.403, 0.003, 0.082 8.105, 0.993, 0.058, -1.8, 4.8s ID 116-63: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.866, -5.259, 0.017, 0.073 64.467, 0.570, 3.666, -25.7, 30.7s ID 117-65: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.826, -4.801, 0.041, 0.059 59.083, 0.639, 3.079, -23.3, 11.9s Refinement failed; continuing search without refined metrics. ID 118-67: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.864, -5.258, 0.018, 0.082 [refine-failed] ID 119-68: * 8 16 4 P21 6.45 2a 2a 2a 2a , vol=156.6 ų 0.861, -5.249, 0.015, 0.079 70.860, 0.481, 4.429, -28.5, 41.5s Metrics: Wr=4.4488, R2=0.9980, Chi2=0.0175, score=-0.2861, accepted=True, E=-5.4022, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=4.4488, R2=0.9980, Chi2=0.0175 Best structure saved to 0510/cifs/Match_AgCeSi2_4.cif Accepted solution: spg=4, Wr=4.4488, R2=0.9980, Chi2=0.0175, score=-0.2861, E=-5.4022, dE=0.0003, Good fit found early: spg=4, R2=0.9980, Chi2=0.0175, dE_global=0.0003. Stopping search after pair 5/137 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 02.0s 2) Structure inference: 52m 11.9s Total: 1h 6m 13.8s Best solution: spg=4, Wr=4.4488, R2=0.9980, Chi2=0.0175, score=-0.2861, E=-5.4022, dE=0.0003, Return best result in spg=4. Best inferred-SG score observed: -0.2861