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AgNO2_5
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAgNO2
Crystal Systemmonoclinic
Input SG5
Solved SG5
R20.9978
Chi20.0444
Rwp/Wr4.4191
Statusaccepted
Valid Structures53
Candidates88
Total Time39m 35.7s
Search Details
Phase 1 SGs31
Phase 2 Pairs30
Refined Structures32
Refine Failures4
Reached maximum structure limit and Stop further generation.
Log Preview
7 4 5 519.2 0.0041 762 9 0.238 7.737 5.070 15.538 58.400 8 14 12 519.2 0.0041 1763 9 0.363 7.737 5.070 15.538 58.400 9 2 71 1039.6 0.0257 182 13 0.407 13.534 10.169 7.554 10 2 71 1039.6 0.0257 188 13 0.414 10.169 13.534 7.554 11 2 71 1039.6 0.0257 194 13 0.421 13.534 7.554 10.169 12 1 44 1039.6 0.0257 199 13 0.426 10.169 13.534 7.554 13 1 44 1039.6 0.0257 199 13 0.426 13.534 10.169 7.554 14 1 58 1039.6 0.0257 205 13 0.432 10.169 7.554 13.534 15 1 58 1039.6 0.0257 205 13 0.432 7.554 10.169 13.534 16 2 71 1039.6 0.0257 206 13 0.433 7.554 13.534 10.169 17 2 71 1039.6 0.0257 212 13 0.440 10.169 7.554 13.534 18 2 71 1039.6 0.0257 218 13 0.446 7.554 10.169 13.534 19 1 58 1039.6 0.0257 220 13 0.448 13.534 7.554 10.169 20 1 58 1039.6 0.0257 220 13 0.448 7.554 13.534 10.169 21 1 44 1039.6 0.0257 220 13 0.448 13.534 7.554 10.169 22 1 44 1039.6 0.0257 220 13 0.448 7.554 13.534 10.169 23 1 58 1039.6 0.0257 235 13 0.463 10.169 13.534 7.554 24 1 58 1039.6 0.0257 235 13 0.463 13.534 10.169 7.554 25 1 44 1039.6 0.0257 241 13 0.469 10.169 7.554 13.534 26 1 44 1039.6 0.0257 241 13 0.469 7.554 10.169 13.534 27 3 74 1039.6 0.0264 315 11 0.502 10.169 7.554 13.534 28 3 74 1039.6 0.0264 339 11 0.521 7.554 10.169 13.534 29 1 58 1098.4 0.0227 354 22 0.713 12.150 26.470 3.416 30 1 58 1098.4 0.0227 354 22 0.713 26.470 12.150 3.416 [Pair 1/30] vol=259.2 ų, spg=5, dims= 7.737 5.065 7.562 61.000: 2 WP choices. WP #1: spg=5, count=4, dof=12, n_wps=4, wyckoff=[['4c'], ['4c'], ['4c', '4c']] ID 1-2: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.829, -4.786, 0.013, 0.076 68.736, 0.480, 10.751, -28.9, 31.9s [best-energy-ok] ID 2-3: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.834, -5.396, 0.002, 0.164 71.655, 0.434, 11.683, -30.3, 2.3s ID 3-4: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.915, -5.351, 0.018, 0.048 82.241, 0.255, 15.390, -35.6, 6.5s ID 4-5: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.781, -4.848, 0.008, 0.144 76.223, 0.360, 13.220, -32.6, 2.3s Refinement failed; continuing search without refined metrics. ID 5-7: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.785, -4.867, 0.012, 0.151 [refine-failed] ID 6-8: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.663, -5.058, 0.011, 0.158 ID 7-9: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.739, -4.863, 0.021, 0.072 ID 8-10: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.738, -5.084, 0.000, 0.075 85.170, 0.201, 16.506, -37.1, 16.1s ID 9-11: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.950, -5.389, 0.003, 0.096 70.307, 0.456, 11.248, -29.7, 6.1s ID 10-12: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.924, -5.409, 0.001, 0.097 56.573, 0.647, 7.282, -23.1, 2.3s [best-energy-ok] ID 11-13: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.816, -5.024, 0.032, 0.119 84.014, 0.223, 16.061, -36.5, 3.1s ID 12-14: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.960, -4.855, 0.004, 0.067 4.060, 0.998, 0.038, -0.1, 7.5s ID 13-16: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.783, -4.502, 0.003, 0.081 80.621, 0.284, 14.790, -34.8, 5.0s ID 14-17: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.918, -5.065, 0.004, 0.077 4.060, 0.998, 0.038, -0.1, 6.6s Refinement failed; continuing search without refined metrics. ID 15-18: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.705, -5.280, 0.011, 0.061 [refine-failed] ID 16-19: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.941, -5.385, 0.002, 0.097 71.603, 0.435, 11.666, -30.3, 13.6s ID 17-20: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.792, -4.867, 0.002, 0.363 84.010, 0.223, 16.059, -36.5, 5.5s ID 18-21: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.840, -4.952, 0.003, 0.197 77.597, 0.337, 13.701, -33.3, 30.6s ID 19-23: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.924, -5.353, 0.015, 0.052 4.419, 0.998, 0.044, -0.3, 7.2s [best-energy-ok] ID 20-25: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.757, -5.216, 0.005, 0.451 79.388, 0.306, 14.341, -34.2, 25.9s ID 21-26: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.720, -4.764, 0.006, 0.217 ID 22-27: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.662, -4.759, 0.009, 0.084 ID 23-29: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.702, -4.927, 0.004, 0.071 86.088, 0.184, 16.864, -37.5, 14.5s ID 24-30: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.799, -5.331, 0.011, 0.119 74.709, 0.385, 12.700, -31.8, 19.5s ID 25-31: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.873, -5.396, 0.002, 0.191 72.047, 0.428, 11.811, -30.5, 4.4s ID 26-32: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.845, -5.343, 0.018, 0.125 81.373, 0.271, 15.067, -35.2, 2.6s Refinement failed; continuing search without refined metrics. ID 27-33: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.747, -4.926, 0.009, 0.062 [refine-failed] ID 28-34: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.724, -4.756, 0.011, 0.155 ID 29-35: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.917, -5.333, 0.009, 0.170 61.516, 0.583, 8.611, -25.5, 10.7s ID 30-36: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.950, -5.409, 0.001, 0.095 71.945, 0.430, 11.778, -30.5, 3.8s ID 31-38: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.740, -4.905, 0.002, 0.202 ID 32-40: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.695, -4.972, 0.017, 0.081 ID 33-41: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.696, -5.017, 0.019, 0.114 ID 34-42: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.639, -5.231, 0.020, 0.072 ID 35-44: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.788, -5.003, 0.006, 0.081 85.264, 0.199, 16.542, -37.1, 5.4s ID 36-46: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.699, -5.325, 0.006, 0.117 ID 37-49: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.739, -4.852, 0.005, 0.176 Refinement failed; continuing search without refined metrics. ID 38-50: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.704, -5.274, 0.007, 0.069 [refine-failed] ID 39-52: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.742, -4.868, 0.009, 0.073 ID 40-53: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.700, -4.916, 0.008, 0.220 84.357, 0.216, 16.192, -36.7, 11.0s ID 41-55: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.963, -5.389, 0.003, 0.091 14.620, 0.976, 0.486, -4.5, 5.3s ID 42-57: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.781, -4.888, 0.014, 0.090 71.851, 0.431, 11.747, -30.4, 44.2s ID 43-59: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.755, -4.972, 0.021, 0.083 77.546, 0.338, 13.683, -33.2, 20.6s ID 44-60: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.712, -5.266, 0.015, 0.368 81.093, 0.276, 14.963, -35.0, 11.0s ID 45-61: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.760, -4.855, 0.010, 0.070 ID 46-63: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.666, -4.897, 0.017, 0.126 ID 47-67: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.645, -4.970, 0.043, 0.173 ID 48-68: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.927, -5.411, 0.000, 0.092 75.333, 0.375, 12.913, -32.2, 2.8s ID 49-69: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.552, -4.826, 0.002, 0.077 ID 50-70: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.910, -5.327, 0.020, 0.088 82.624, 0.248, 15.534, -35.8, 4.6s ID 51-72: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.928, -5.385, 0.004, 0.265 62.335, 0.572, 8.841, -25.8, 2.6s ID 52-73: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.702, -4.958, 0.013, 0.069 85.251, 0.199, 16.537, -37.1, 2.9s ID 53-76: * 16 16 5 C2 3.94 4c 4c 4c 4c , vol=259.2 ų 0.684, -4.928, 0.016, 0.155 Metrics: Wr=4.4191, R2=0.9978, Chi2=0.0444, score=-0.2797, accepted=True, E=-5.3525, dE=0.0580 Early stop: excellent solution found. Final refinement results: Wr=4.4191, R2=0.9978, Chi2=0.0444 Best structure saved to 0518/cifs/Match_AgNO2_5.cif Accepted solution: spg=5, Wr=4.4191, R2=0.9978, Chi2=0.0444, score=-0.2797, E=-5.3525, dE=0.0580, Good fit found early: spg=5, R2=0.9978, Chi2=0.0444, dE_global=0.0580. Stopping search after pair 1/30 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 25.4s 2) Structure inference: 26m 10.3s Total: 39m 35.7s Best solution: spg=5, Wr=4.4191, R2=0.9978, Chi2=0.0444, score=-0.2797, E=-5.3525, dE=0.0580, Return best result in spg=5. Best inferred-SG score observed: -0.2797