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B2NbNi_62
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2NbNi
Crystal Systemorthorhombic
Input SG62
Solved SG19
R20.9981
Chi20.0211
Rwp/Wr4.2141
Statusaccepted
Valid Structures81
Candidates111
Total Time36m 20.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs57
Refined Structures27
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 4-9: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.576, -7.743, 0.068, 0.072 ID 5-11: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.577, -7.180, 0.276, 0.078 ID 6-12: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.553, -7.511, 0.194, 0.054 ID 7-13: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.868, -7.712, 0.085, 0.068 51.157, 0.725, 3.112, -20.0, 15.8s [best-energy-ok] ID 8-14: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.687, -7.241, 0.291, 0.070 ID 9-16: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.865, -7.713, 0.086, 0.051 51.665, 0.720, 3.175, -20.2, 5.7s ID 10-17: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.507, -7.187, 0.284, 0.065 ID 11-18: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.590, -7.675, 0.098, 0.085 ID 12-20: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.684, -7.589, 0.108, 0.083 ID 13-22: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.352, -7.487, 0.183, 0.092 ID 14-23: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.579, -7.371, 0.178, 0.087 ID 15-26: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.594, -7.689, 0.072, 0.050 ID 16-30: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.598, -7.708, 0.039, 0.079 ID 17-31: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.357, -7.489, 0.171, 0.065 ID 18-36: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.597, -7.708, 0.035, 0.048 ID 19-37: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.864, -7.712, 0.085, 0.069 51.496, 0.722, 3.154, -20.1, 6.7s ID 20-38: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.650, -7.314, 0.244, 0.074 ID 21-43: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.605, -7.707, 0.046, 0.082 ID 22-48: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.550, -7.592, 0.102, 0.058 ID 23-49: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.600, -7.700, 0.042, 0.089 ID 24-51: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.701, -7.697, 0.057, 0.084 76.117, 0.392, 6.891, -31.2, 9.2s ID 25-52: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.588, -7.742, 0.067, 0.069 ID 26-54: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.597, -7.708, 0.038, 0.081 ID 27-59: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.565, -7.589, 0.106, 0.091 ID 28-60: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.396, -7.489, 0.117, 0.058 ID 29-62: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.865, -7.713, 0.086, 0.069 51.411, 0.723, 3.143, -20.1, 11.4s ID 30-67: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.715, -7.707, 0.059, 0.055 76.356, 0.388, 6.934, -31.3, 2.6s ID 31-68: * 16 15 18 P21212 7.40 4c 4c 4c 4c , vol=155.4 ų 0.553, -7.591, 0.109, 0.077 Metrics: Wr=51.1569, R2=0.7252, Chi2=3.1125, score=-19.9974, accepted=False, E=-7.7123, dE=0.0310 Final refinement results: Wr=51.1569, R2=0.7252, Chi2=3.1125 Best structure saved to 0510/cifs/Match_B2NbNi_18.cif [Pair 6/57] vol=155.4 ų, spg=19, dims= 8.209 6.050 3.129: 1 WP choices. WP #1: spg=19, count=28, dof=12, n_wps=4, wyckoff=[['4a', '4a'], ['4a'], ['4a']] ID 32-1: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.536, -7.722, 0.047, 0.080 ID 33-2: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.649, -7.667, 0.050, 0.071 ID 34-3: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.980, -7.924, 0.004, 0.080 56.185, 0.669, 3.754, -22.2, 2.5s [best-energy-ok] ID 35-4: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.654, -7.666, 0.051, 0.065 ID 36-6: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.535, -7.658, 0.065, 0.088 ID 37-7: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.980, -7.924, 0.005, 0.069 4.214, 0.998, 0.021, -0.2, 2.6s [best-energy-ok] ID 38-8: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.535, -7.658, 0.065, 0.079 ID 39-9: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.534, -7.658, 0.064, 0.056 ID 40-11: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.980, -7.924, 0.006, 0.094 4.219, 0.998, 0.021, -0.2, 2.8s ID 41-12: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.530, -7.658, 0.063, 0.069 ID 42-14: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.619, -7.679, 0.006, 0.076 ID 43-18: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.536, -7.658, 0.064, 0.065 ID 44-19: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.980, -7.924, 0.005, 0.049 4.215, 0.998, 0.021, -0.2, 2.4s ID 45-20: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.784, -7.336, 0.142, 0.085 66.569, 0.535, 5.270, -26.9, 8.9s ID 46-21: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.980, -7.924, 0.005, 0.087 4.221, 0.998, 0.021, -0.2, 2.3s ID 47-22: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.979, -7.923, 0.008, 0.093 4.221, 0.998, 0.021, -0.2, 2.4s ID 48-23: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.509, -7.549, 0.123, 0.076 ID 49-25: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.531, -7.500, 0.111, 0.077 ID 50-27: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.841, -7.638, 0.065, 0.095 58.177, 0.645, 4.025, -23.1, 10.5s ID 51-28: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.798, -7.614, 0.079, 0.064 64.454, 0.564, 4.941, -25.9, 6.2s ID 52-29: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.530, -7.658, 0.064, 0.074 ID 53-30: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.502, -7.540, 0.134, 0.085 ID 54-31: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.645, -7.468, 0.126, 0.091 ID 55-32: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.794, -7.606, 0.171, 0.068 67.993, 0.515, 5.498, -27.5, 4.2s ID 56-33: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.622, -7.679, 0.004, 0.099 ID 57-34: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.631, -7.553, 0.075, 0.074 ID 58-35: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.875, -7.639, 0.125, 0.058 54.428, 0.689, 3.523, -21.4, 1.3s ID 59-36: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.979, -7.924, 0.005, 0.089 4.217, 0.998, 0.021, -0.2, 2.4s ID 60-37: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.980, -7.924, 0.006, 0.087 6.051, 0.996, 0.044, -0.9, 2.4s ID 61-38: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.534, -7.658, 0.064, 0.058 ID 62-42: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.591, -7.642, 0.078, 0.051 ID 63-43: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.832, -7.640, 0.070, 0.073 59.328, 0.630, 4.186, -23.6, 6.8s ID 64-45: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.533, -7.658, 0.064, 0.079 ID 65-46: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.801, -7.500, 0.154, 0.069 57.374, 0.654, 3.915, -22.8, 42.8s ID 66-48: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.672, -7.840, 0.048, 0.077 ID 67-51: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.806, -7.613, 0.081, 0.067 63.821, 0.572, 4.844, -25.6, 6.6s ID 68-52: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.647, -7.667, 0.049, 0.066 ID 69-53: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.670, -7.840, 0.049, 0.064 ID 70-54: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.648, -7.667, 0.049, 0.081 ID 71-55: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.792, -7.614, 0.079, 0.077 65.108, 0.555, 5.042, -26.2, 6.4s ID 72-56: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.504, -7.502, 0.107, 0.085 ID 73-57: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.594, -7.641, 0.078, 0.079 ID 74-58: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.539, -7.418, 0.148, 0.062 ID 75-60: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.648, -7.667, 0.048, 0.084 ID 76-61: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.980, -7.924, 0.007, 0.094 10.404, 0.989, 0.129, -2.7, 2.4s ID 77-62: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.633, -7.553, 0.076, 0.072 ID 78-63: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.828, -7.517, 0.098, 0.067 59.029, 0.634, 4.144, -23.5, 4.7s ID 79-64: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.591, -7.642, 0.079, 0.087 ID 80-67: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.981, -7.924, 0.004, 0.074 8.991, 0.992, 0.096, -2.1, 4.0s ID 81-68: * 16 15 19 P212121 7.40 4a 4a 4a 4a , vol=155.4 ų 0.890, -7.415, 0.088, 0.085 55.466, 0.677, 3.659, -21.9, 2.7s Metrics: Wr=4.2141, R2=0.9981, Chi2=0.0211, score=-0.1927, accepted=True, E=-7.9240, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=4.2141, R2=0.9981, Chi2=0.0211 Best structure saved to 0510/cifs/Match_B2NbNi_19.cif Accepted solution: spg=19, Wr=4.2141, R2=0.9981, Chi2=0.0211, score=-0.1927, E=-7.9240, dE=0.0001, Good fit found early: spg=19, R2=0.9981, Chi2=0.0211, dE_global=0.0001. Stopping search after pair 6/57 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 16m 17.2s 2) Structure inference: 20m 03.6s Total: 36m 20.8s Best solution: spg=19, Wr=4.2141, R2=0.9981, Chi2=0.0211, score=-0.1927, E=-7.9240, dE=0.0001, Return best result in spg=19. Best inferred-SG score observed: -0.1927