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BNbRu_51
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBNbRu
Crystal Systemorthorhombic
Input SG51
Solved SG51
R20.9985
Chi20.0262
Rwp/Wr3.7798
Statusaccepted
Valid Structures106
Candidates74
Total Time51m 36.4s
Search Details
Phase 1 SGs78
Phase 2 Pairs15
Refined Structures73
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Best structure saved to 0510/cifs/Match_BNbRu_31.cif WP #2: spg=31, count=4, dof=18, n_wps=9, wyckoff=[['2a', '2a', '2a'], ['2a', '2a', '2a'], ['2a', '2a', '2a']] [Pair 2/15] vol=223.3 ų, spg=51, dims= 10.966 3.175 6.414: 6 WP choices. WP #1: spg=51, count=2, dof=9, n_wps=6, wyckoff=[['4i', '2e'], ['4j', '2e'], ['4j', '2f']] ID 29-2: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.469, -8.776, 0.117, 0.098 ID 30-4: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.474, -8.776, 0.116, 0.081 ID 31-6: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.756, -8.893, 0.078, 0.098 75.627, 0.396, 10.473, -31.8, 3.7s ID 32-8: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.750, -8.893, 0.076, 0.075 76.403, 0.384, 10.689, -32.1, 3.7s ID 33-9: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.764, -8.893, 0.078, 0.074 74.544, 0.413, 10.175, -31.2, 4.3s ID 34-10: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.740, -8.601, 0.211, 0.071 ID 35-11: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.745, -8.892, 0.078, 0.091 76.899, 0.376, 10.828, -32.4, 3.7s ID 36-12: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.536, -8.658, 0.090, 0.066 ID 37-14: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.703, -7.527, 0.198, 0.220 ID 38-16: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.475, -8.775, 0.117, 0.070 ID 39-17: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.761, -8.893, 0.078, 0.084 75.640, 0.396, 10.477, -31.8, 28.0s ID 40-19: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.751, -8.893, 0.077, 0.090 76.191, 0.387, 10.630, -32.0, 3.9s ID 41-21: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.750, -8.893, 0.076, 0.066 76.238, 0.386, 10.643, -32.0, 4.1s ID 42-23: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.749, -8.893, 0.077, 0.056 76.575, 0.381, 10.737, -32.2, 3.7s ID 43-24: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.748, -8.893, 0.077, 0.097 76.853, 0.376, 10.815, -32.3, 21.2s ID 44-32: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.534, -8.658, 0.090, 0.065 ID 45-36: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.751, -8.893, 0.078, 0.081 75.816, 0.393, 10.525, -31.8, 19.6s ID 46-37: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.756, -8.893, 0.078, 0.095 75.514, 0.398, 10.442, -31.7, 3.8s ID 47-38: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.752, -8.893, 0.078, 0.100 75.662, 0.395, 10.483, -31.8, 4.0s ID 48-39: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.629, -8.498, 0.230, 0.087 ID 49-40: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.718, -7.387, 0.286, 0.097 ID 50-47: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.713, -8.855, 0.067, 0.083 79.080, 0.340, 11.451, -33.4, 4.0s ID 51-49: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.680, -7.940, 0.086, 0.080 ID 52-51: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.709, -8.855, 0.069, 0.094 79.445, 0.333, 11.557, -33.6, 3.8s ID 53-52: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.710, -8.855, 0.069, 0.084 79.139, 0.339, 11.469, -33.4, 4.2s ID 54-54: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.709, -8.855, 0.067, 0.075 79.072, 0.340, 11.449, -33.4, 4.6s ID 55-58: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.646, -8.748, 0.147, 0.074 ID 56-61: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.717, -8.855, 0.067, 0.096 78.193, 0.354, 11.196, -33.0, 5.8s ID 57-62: * 18 12 51 Pmma 9.14 4i 2e 4j 2e 4j 2f , vol=223.3 ų 0.706, -8.855, 0.067, 0.098 79.264, 0.337, 11.505, -33.5, 5.0s WP #2: spg=51, count=2, dof=9, n_wps=6, wyckoff=[['4i', '2e'], ['4j', '2f'], ['4j', '2e']] ID 58-2: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.697, -8.769, 0.154, 0.063 ID 59-8: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.674, -8.270, 0.003, 0.083 ID 60-9: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.742, -8.866, 0.087, 0.076 75.179, 0.403, 10.349, -31.5, 7.5s ID 61-10: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.708, -8.769, 0.155, 0.089 81.053, 0.306, 12.030, -34.4, 10.0s ID 62-16: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.567, -8.711, 0.108, 0.091 ID 63-21: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.652, -7.207, 0.281, 0.087 ID 64-22: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.508, -8.616, 0.204, 0.071 ID 65-23: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.457, -8.516, 0.193, 0.081 ID 66-24: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.528, -8.677, 0.106, 0.093 ID 67-26: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.756, -8.834, 0.097, 0.088 75.760, 0.394, 10.510, -31.8, 16.8s ID 68-31: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.531, -8.676, 0.106, 0.069 ID 69-37: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.701, -8.769, 0.154, 0.078 80.058, 0.323, 11.736, -33.9, 15.8s ID 70-38: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.735, -8.866, 0.087, 0.080 77.201, 0.371, 10.914, -32.5, 6.1s ID 71-39: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.734, -8.866, 0.086, 0.094 75.885, 0.392, 10.545, -31.9, 45.1s ID 72-43: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.556, -8.710, 0.109, 0.086 ID 73-45: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.754, -8.834, 0.095, 0.087 73.641, 0.427, 9.930, -30.8, 5.4s ID 74-49: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.457, -8.516, 0.192, 0.066 ID 75-50: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.740, -8.866, 0.087, 0.075 76.606, 0.380, 10.746, -32.2, 4.6s ID 76-51: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.656, -8.679, 0.138, 0.079 ID 77-52: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.563, -8.711, 0.108, 0.096 ID 78-58: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.746, -8.866, 0.087, 0.069 75.896, 0.392, 10.548, -31.9, 4.7s ID 79-60: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.743, -8.866, 0.087, 0.077 76.123, 0.388, 10.611, -32.0, 4.7s ID 80-64: * 18 12 51 Pmma 9.14 4i 2e 4j 2f 4j 2e , vol=223.3 ų 0.756, -8.835, 0.096, 0.083 75.688, 0.395, 10.490, -31.8, 18.2s WP #3: spg=51, count=2, dof=9, n_wps=6, wyckoff=[['4j', '2e'], ['4i', '2e'], ['4j', '2f']] ID 81-2: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.992, -9.233, 0.001, 0.100 3.786, 0.998, 0.026, -0.0, 3.8s [best-energy-ok] ID 82-3: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.951, -8.793, 0.107, 0.092 3.794, 0.998, 0.026, -0.0, 8.5s ID 83-6: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.505, -6.608, 0.086, 0.148 ID 84-7: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.793, -8.841, 0.087, 0.082 73.024, 0.437, 9.765, -30.5, 4.8s ID 85-8: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.951, -8.793, 0.107, 0.083 3.791, 0.998, 0.026, -0.0, 7.5s ID 86-9: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.993, -9.235, 0.001, 0.077 3.780, 0.998, 0.026, -0.0, 6.5s [best-energy-ok] ID 87-10: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.993, -9.235, 0.000, 0.094 3.784, 0.998, 0.026, -0.0, 4.4s ID 88-14: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.993, -9.235, 0.001, 0.089 3.783, 0.998, 0.026, -0.0, 4.8s ID 89-16: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.949, -8.794, 0.107, 0.081 3.791, 0.998, 0.026, -0.0, 7.2s ID 90-18: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.638, -8.060, 0.060, 0.088 ID 91-21: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.993, -9.235, 0.000, 0.073 3.785, 0.998, 0.026, -0.0, 4.7s ID 92-24: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.993, -9.235, 0.000, 0.071 3.784, 0.998, 0.026, -0.0, 4.7s ID 93-26: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.942, -8.958, 0.065, 0.092 58.377, 0.640, 6.240, -23.6, 10.2s ID 94-30: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.992, -9.235, 0.001, 0.082 3.784, 0.998, 0.026, -0.0, 4.6s ID 95-32: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.907, -8.768, 0.129, 0.086 52.826, 0.705, 5.110, -21.1, 3.4s ID 96-38: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.993, -9.235, 0.001, 0.075 3.781, 0.998, 0.026, -0.0, 5.0s ID 97-39: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.992, -9.235, 0.001, 0.093 3.785, 0.998, 0.026, -0.0, 4.7s ID 98-40: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.771, -8.088, 0.022, 0.147 ID 99-43: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.953, -8.793, 0.108, 0.098 3.782, 0.998, 0.026, -0.0, 7.5s ID 100-47: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.819, -8.706, 0.089, 0.084 70.261, 0.479, 9.040, -29.2, 2.3s ID 101-49: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.803, -8.840, 0.088, 0.091 73.722, 0.426, 9.952, -30.8, 5.5s ID 102-51: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.993, -9.235, 0.001, 0.084 3.782, 0.998, 0.026, -0.0, 4.2s ID 103-52: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.993, -9.235, 0.001, 0.087 3.782, 0.998, 0.026, -0.0, 3.8s ID 104-58: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.993, -9.235, 0.001, 0.093 3.782, 0.998, 0.026, -0.0, 5.0s ID 105-60: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.993, -9.235, 0.001, 0.099 3.784, 0.998, 0.026, -0.0, 4.2s ID 106-61: * 18 12 51 Pmma 9.14 4j 2e 4i 2e 4j 2f , vol=223.3 ų 0.835, -8.475, 0.256, 0.098 61.416, 0.602, 6.907, -25.0, 2.2s Metrics: Wr=3.7798, R2=0.9985, Chi2=0.0262, score=-0.0194, accepted=True, E=-9.2347, dE=0.0005 Early stop: excellent solution found. Final refinement results: Wr=3.7798, R2=0.9985, Chi2=0.0262 Best structure saved to 0510/cifs/Match_BNbRu_51.cif Accepted solution: spg=51, Wr=3.7798, R2=0.9985, Chi2=0.0262, score=-0.0194, E=-9.2347, dE=0.0005, Good fit found early: spg=51, R2=0.9985, Chi2=0.0262, dE_global=0.0005. Stopping search after pair 2/15 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 18.1s 2) Structure inference: 44m 18.3s Total: 51m 36.4s Best solution: spg=51, Wr=3.7798, R2=0.9985, Chi2=0.0262, score=-0.0194, E=-9.2347, dE=0.0005, Return best result in spg=51. Best inferred-SG score observed: -0.0194