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K4N2O5_71
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaK4N2O5
Crystal Systemorthorhombic
Input SG71
Solved SG8
R20.9975
Chi20.051
Rwp/Wr4.5271
Statusaccepted
Valid Structures595
Candidates70
Total Time6h 41m 09.8s
Search Details
Phase 1 SGs79
Phase 2 Pairs31
Refined Structures175
Refine Failures113
Reached maximum structure limit and Stop further generation.
Log Preview
[Pair 15/31] vol=443.2 ų, spg=8, dims= 7.439 16.029 5.144 46.270: 3 WP choices. WP #1: spg=8, count=1, dof=18, n_wps=7, wyckoff=[['4b', '2a', '2a'], ['4b'], ['4b', '4b', '2a']] ID 541-2: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.818, -4.466, 0.006, 0.083 70.397, 0.395, 12.324, -30.0, 38.1s Refinement failed; continuing search without refined metrics. ID 542-3: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.838, -4.679, 0.007, 0.122 [refine-failed] Refinement failed; continuing search without refined metrics. ID 543-8: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.861, -5.060, 0.004, 0.086 [refine-failed] Refinement failed; continuing search without refined metrics. ID 544-11: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.856, -4.482, 0.001, 0.076 [refine-failed] ID 545-13: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.893, -4.484, 0.000, 0.090 55.851, 0.619, 7.757, -23.0, 19.1s Refinement failed; continuing search without refined metrics. ID 546-16: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.868, -4.916, 0.013, 0.354 [refine-failed] Refinement failed; continuing search without refined metrics. ID 547-18: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.859, -4.353, 0.002, 0.093 [refine-failed] Refinement failed; continuing search without refined metrics. ID 548-19: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.939, -5.114, 0.008, 0.082 [refine-failed] Refinement failed; continuing search without refined metrics. ID 549-22: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.895, -5.054, 0.005, 0.219 [refine-failed] ID 550-26: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.945, -5.125, 0.003, 0.072 9.030, 0.990, 0.203, -2.2, 18.6s [best-energy-ok] ID 551-30: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.917, -5.117, 0.000, 0.081 11.436, 0.984, 0.325, -3.2, 8.6s Refinement failed; continuing search without refined metrics. ID 552-33: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.912, -4.436, 0.004, 0.122 [refine-failed] ID 553-37: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.933, -4.459, 0.004, 0.085 7.869, 0.992, 0.154, -1.7, 34.2s ID 554-42: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.947, -4.479, 0.006, 0.082 4.541, 0.997, 0.051, -0.3, 7.1s ID 555-45: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.954, -5.127, 0.001, 0.063 4.527, 0.997, 0.051, -0.3, 12.1s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 556-46: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.831, -4.931, 0.005, 0.252 [refine-failed] Refinement failed; continuing search without refined metrics. ID 557-47: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.888, -4.447, 0.001, 0.075 [refine-failed] ID 558-49: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.688, -4.272, 0.002, 0.090 ID 559-50: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.949, -5.128, 0.001, 0.069 4.529, 0.997, 0.051, -0.3, 19.6s ID 560-51: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.928, -5.127, 0.000, 0.052 9.616, 0.989, 0.230, -2.4, 14.0s ID 561-53: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.951, -5.127, 0.001, 0.093 4.541, 0.997, 0.051, -0.3, 13.0s Refinement failed; continuing search without refined metrics. ID 562-59: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.842, -5.082, 0.003, 0.159 [refine-failed] ID 563-64: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.937, -5.099, 0.001, 0.190 12.319, 0.981, 0.377, -3.5, 44.1s Refinement failed; continuing search without refined metrics. ID 564-65: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.949, -5.095, 0.002, 0.248 [refine-failed] Refinement failed; continuing search without refined metrics. ID 565-68: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.893, -4.451, 0.004, 0.081 [refine-failed] Refinement failed; continuing search without refined metrics. ID 566-69: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.781, -4.600, 0.007, 0.079 [refine-failed] Refinement failed; continuing search without refined metrics. ID 567-70: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.950, -4.405, 0.004, 0.092 [refine-failed] Refinement failed; continuing search without refined metrics. ID 568-77: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.818, -4.571, 0.006, 0.097 [refine-failed] Refinement failed; continuing search without refined metrics. ID 569-83: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.901, -5.087, 0.001, 0.087 [refine-failed] ID 570-85: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.801, -4.649, 0.013, 0.130 70.617, 0.391, 12.401, -30.1, 41.9s Refinement failed; continuing search without refined metrics. ID 571-87: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.815, -4.655, 0.013, 0.091 [refine-failed] Refinement failed; continuing search without refined metrics. ID 572-89: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.806, -4.654, 0.011, 0.090 [refine-failed] ID 573-92: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.868, -4.429, 0.003, 0.084 64.509, 0.492, 10.349, -27.1, 8.6s Refinement failed; continuing search without refined metrics. ID 574-94: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.870, -4.487, 0.003, 0.078 [refine-failed] ID 575-96: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.811, -5.028, 0.009, 0.074 67.606, 0.442, 11.367, -28.7, 52.3s ID 576-97: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.944, -5.129, 0.001, 0.082 8.746, 0.991, 0.190, -2.1, 20.5s ID 577-100: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.926, -5.114, 0.001, 0.094 4.527, 0.997, 0.051, -0.3, 10.9s ID 578-105: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.949, -5.128, 0.002, 0.084 4.572, 0.997, 0.052, -0.3, 12.1s ID 579-108: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.633, -4.551, 0.014, 0.059 ID 580-109: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.797, -4.587, 0.004, 0.076 64.995, 0.484, 10.505, -27.4, 39.6s Refinement failed; continuing search without refined metrics. ID 581-112: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.794, -4.605, 0.014, 0.063 [refine-failed] Refinement failed; continuing search without refined metrics. ID 582-113: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.772, -4.669, 0.018, 0.083 [refine-failed] ID 583-118: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.952, -5.123, 0.002, 0.123 6.863, 0.994, 0.117, -1.3, 13.9s Refinement failed; continuing search without refined metrics. ID 584-123: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.811, -4.620, 0.004, 0.073 [refine-failed] Refinement failed; continuing search without refined metrics. ID 585-124: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.882, -5.083, 0.001, 0.097 [refine-failed] ID 586-125: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.859, -5.027, 0.008, 0.166 64.514, 0.492, 10.350, -27.1, 12.1s Refinement failed; continuing search without refined metrics. ID 587-126: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.939, -4.462, 0.013, 0.083 [refine-failed] Refinement failed; continuing search without refined metrics. ID 588-128: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.864, -5.062, 0.003, 0.085 [refine-failed] ID 589-131: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.704, -4.706, 0.011, 0.184 80.910, 0.201, 16.280, -35.3, 24.5s Refinement failed; continuing search without refined metrics. ID 590-135: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.889, -5.051, 0.009, 0.089 [refine-failed] ID 591-137: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.937, -4.456, 0.007, 0.056 4.542, 0.997, 0.051, -0.3, 18.2s ID 592-141: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.755, -4.733, 0.013, 0.267 81.806, 0.183, 16.643, -35.8, 3.7s Refinement failed; continuing search without refined metrics. ID 593-143: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.819, -4.670, 0.008, 0.073 [refine-failed] ID 594-144: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.927, -5.109, 0.001, 0.082 4.558, 0.997, 0.052, -0.3, 13.8s ID 595-146: * 22 22 8 Cm 1.98 4b 2a 2a 4b 4b 4b 2a , vol=443.2 ų 0.748, -4.845, 0.004, 0.374 76.365, 0.288, 14.503, -33.0, 56.0s Metrics: Wr=4.5271, R2=0.9975, Chi2=0.0510, score=-0.3248, accepted=True, E=-5.1267, dE=0.0025 Early stop: excellent solution found. Final refinement results: Wr=4.5271, R2=0.9975, Chi2=0.0510 Best structure saved to 0510/cifs/Match_K4N2O5_8.cif Accepted solution: spg=8, Wr=4.5271, R2=0.9975, Chi2=0.0510, score=-0.3248, E=-5.1267, dE=0.0025, Good fit found early: spg=8, R2=0.9975, Chi2=0.0510, dE_global=0.0025. Stopping search after pair 15/31 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 38.0s 2) Structure inference: 6h 34m 31.9s Total: 6h 41m 09.8s Best solution: spg=8, Wr=4.5271, R2=0.9975, Chi2=0.0510, score=-0.3248, E=-5.1267, dE=0.0025, Return best result in spg=8. Best inferred-SG score observed: -0.3248