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NaPd3Si2_44
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNaPd3Si2
Crystal Systemorthorhombic
Input SG44
Solved SG34
R20.999
Chi20.0252
Rwp/Wr3.0831
Statusaccepted
Valid Structures80
Candidates49
Total Time34m 13.8s
Search Details
Phase 1 SGs46
Phase 2 Pairs33
Refined Structures44
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
WP #1: spg=59, count=1, dof=12, n_wps=8, wyckoff=[['2a', '2a'], ['4f', '4f', '2a', '2a'], ['4e', '4e']] [Pair 3/33] vol=405.2 ų, spg=34, dims= 7.076 9.922 5.771: 1 WP choices. WP #1: spg=34, count=1, dof=17, n_wps=7, wyckoff=[['2b', '2a'], ['4c', '4c', '4c'], ['4c', '4c']] ID 1-2: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.772, -4.911, 0.044, 0.071 78.447, 0.349, 16.287, -34.1, 14.4s [best-energy-ok] ID 2-3: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.537, -4.864, 0.028, 0.076 ID 3-4: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.992, -5.248, 0.006, 0.086 3.093, 0.999, 0.025, 0.3, 6.1s [best-energy-ok] ID 4-5: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.830, -5.088, 0.025, 0.091 64.527, 0.560, 11.019, -27.2, 5.5s ID 5-7: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.837, -4.963, 0.034, 0.082 59.687, 0.623, 9.428, -24.8, 6.8s Refinement failed; continuing search without refined metrics. ID 6-8: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.750, -5.004, 0.044, 0.086 [refine-failed] ID 7-9: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.687, -4.899, 0.025, 0.089 ID 8-11: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.539, -5.018, 0.022, 0.077 ID 9-13: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.530, -4.841, 0.033, 0.071 ID 10-14: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.641, -5.016, 0.030, 0.080 ID 11-15: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.662, -4.845, 0.069, 0.090 ID 12-16: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.568, -4.725, 0.038, 0.094 ID 13-18: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.613, -4.188, 0.044, 0.068 ID 14-19: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.644, -4.842, 0.044, 0.096 ID 15-20: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.513, -4.905, 0.014, 0.056 ID 16-21: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.608, -4.769, 0.063, 0.092 ID 17-23: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.655, -5.023, 0.035, 0.043 ID 18-24: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.557, -4.892, 0.026, 0.097 ID 19-26: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.992, -5.248, 0.006, 0.098 3.086, 0.999, 0.025, 0.3, 11.0s [best-energy-ok] ID 20-28: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.757, -4.929, 0.029, 0.085 79.105, 0.338, 16.561, -34.4, 4.8s ID 21-29: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.992, -5.248, 0.006, 0.070 3.085, 0.999, 0.025, 0.3, 4.2s [best-energy-ok] ID 22-30: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.561, -4.927, 0.021, 0.090 ID 23-32: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.992, -5.248, 0.006, 0.041 3.084, 0.999, 0.025, 0.3, 5.4s [best-energy-ok] ID 24-33: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.992, -5.248, 0.006, 0.075 3.091, 0.999, 0.025, 0.3, 4.3s ID 25-35: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.526, -4.864, 0.027, 0.093 ID 26-36: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.992, -5.247, 0.007, 0.086 3.085, 0.999, 0.025, 0.3, 4.5s ID 27-37: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.864, -4.830, 0.030, 0.090 62.293, 0.590, 10.270, -26.1, 2.0s ID 28-38: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.776, -5.026, 0.030, 0.071 71.096, 0.465, 13.377, -30.4, 46.7s ID 29-39: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.992, -5.247, 0.006, 0.087 3.083, 0.999, 0.025, 0.3, 4.4s [best-energy-ok] ID 30-40: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.800, -5.069, 0.056, 0.090 68.798, 0.499, 12.526, -29.3, 1.9s ID 31-43: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.817, -4.962, 0.035, 0.082 62.418, 0.588, 10.311, -26.1, 9.4s ID 32-45: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.993, -5.246, 0.006, 0.092 3.086, 0.999, 0.025, 0.3, 5.5s ID 33-46: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.732, -5.028, 0.031, 0.076 74.917, 0.406, 14.854, -32.3, 42.1s ID 34-47: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.768, -5.072, 0.050, 0.085 72.078, 0.450, 13.749, -30.9, 1.9s ID 35-48: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.561, -4.905, 0.007, 0.066 ID 36-49: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.562, -4.810, 0.018, 0.029 ID 37-50: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.520, -4.859, 0.045, 0.091 ID 38-51: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.992, -5.248, 0.006, 0.088 3.091, 0.999, 0.025, 0.3, 4.6s ID 39-53: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.993, -5.247, 0.005, 0.086 3.093, 0.999, 0.025, 0.3, 4.7s ID 40-54: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.652, -4.907, 0.037, 0.083 ID 41-56: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.829, -5.086, 0.022, 0.070 65.971, 0.540, 11.518, -27.9, 2.9s ID 42-57: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.570, -4.812, 0.047, 0.073 ID 43-58: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.572, -4.889, 0.064, 0.048 ID 44-59: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.662, -5.023, 0.035, 0.082 ID 45-61: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.773, -5.073, 0.054, 0.081 71.154, 0.464, 13.399, -30.4, 1.5s ID 46-62: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.574, -4.904, 0.007, 0.066 ID 47-63: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.468, -4.765, 0.070, 0.067 ID 48-65: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.992, -5.248, 0.006, 0.066 3.094, 0.999, 0.025, 0.3, 4.5s ID 49-67: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.582, -4.783, 0.030, 0.083 ID 50-68: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.992, -5.247, 0.006, 0.073 3.088, 0.999, 0.025, 0.3, 4.2s ID 51-69: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.821, -4.875, 0.073, 0.068 72.206, 0.448, 13.798, -31.0, 56.6s ID 52-73: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.832, -4.963, 0.033, 0.078 60.841, 0.608, 9.796, -25.4, 5.1s ID 53-74: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.992, -5.248, 0.006, 0.065 3.094, 0.999, 0.025, 0.3, 4.7s ID 54-76: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.725, -4.976, 0.035, 0.076 75.640, 0.395, 15.142, -32.7, 2.7s ID 55-79: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.992, -5.248, 0.006, 0.065 3.091, 0.999, 0.025, 0.3, 5.0s ID 56-80: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.569, -4.906, 0.008, 0.098 ID 57-83: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.992, -5.248, 0.006, 0.080 3.086, 0.999, 0.025, 0.3, 4.3s ID 58-85: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.993, -5.247, 0.006, 0.086 3.095, 0.999, 0.025, 0.3, 4.4s ID 59-86: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.769, -5.074, 0.050, 0.070 71.492, 0.459, 13.527, -30.6, 2.1s ID 60-87: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.774, -5.074, 0.052, 0.067 70.215, 0.478, 13.048, -30.0, 2.6s ID 61-88: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.572, -4.905, 0.007, 0.090 ID 62-90: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.589, -4.868, 0.030, 0.068 ID 63-92: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.993, -5.247, 0.005, 0.077 3.092, 0.999, 0.025, 0.3, 4.8s ID 64-93: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.531, -4.860, 0.041, 0.060 ID 65-94: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.681, -5.005, 0.044, 0.084 ID 66-95: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.521, -4.860, 0.043, 0.087 ID 67-97: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.992, -5.247, 0.006, 0.089 3.089, 0.999, 0.025, 0.3, 13.5s ID 68-98: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.827, -5.086, 0.022, 0.082 65.194, 0.550, 11.248, -27.5, 3.8s ID 69-99: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.835, -4.964, 0.037, 0.050 66.200, 0.536, 11.598, -28.0, 3.0s ID 70-100: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.725, -5.018, 0.068, 0.087 75.275, 0.401, 14.996, -32.5, 2.0s ID 71-101: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.619, -4.932, 0.022, 0.090 ID 72-103: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.992, -5.247, 0.006, 0.068 3.091, 0.999, 0.025, 0.3, 5.3s ID 73-105: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.853, -4.830, 0.032, 0.078 63.850, 0.569, 10.789, -26.8, 2.2s ID 74-106: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.745, -4.930, 0.031, 0.087 79.532, 0.331, 16.740, -34.7, 5.3s ID 75-107: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.571, -4.928, 0.020, 0.077 ID 76-108: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.672, -5.021, 0.036, 0.095 ID 77-109: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.808, -5.011, 0.031, 0.069 65.576, 0.545, 11.380, -27.7, 53.0s ID 78-110: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.992, -5.247, 0.005, 0.065 3.088, 0.999, 0.025, 0.3, 4.8s ID 79-111: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.993, -5.247, 0.005, 0.084 3.084, 0.999, 0.025, 0.3, 4.8s ID 80-114: * 24 20 34 Pnn2 6.53 2b 2a 4c 4c 4c 4c 4c , vol=405.2 ų 0.508, -4.921, 0.003, 0.093 Metrics: Wr=3.0831, R2=0.9990, Chi2=0.0252, score=0.2602, accepted=True, E=-5.2473, dE=0.0008 Early stop: excellent solution found. Final refinement results: Wr=3.0831, R2=0.9990, Chi2=0.0252 Best structure saved to 0510/cifs/Match_NaPd3Si2_34.cif Accepted solution: spg=34, Wr=3.0831, R2=0.9990, Chi2=0.0252, score=0.2602, E=-5.2473, dE=0.0008, Good fit found early: spg=34, R2=0.9990, Chi2=0.0252, dE_global=0.0008. Stopping search after pair 3/33 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 48.4s 2) Structure inference: 30m 25.5s Total: 34m 13.8s Best solution: spg=34, Wr=3.0831, R2=0.9990, Chi2=0.0252, score=0.2602, E=-5.2473, dE=0.0008, Return best result in spg=34. Best inferred-SG score observed: 0.2602