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BIrPd_43
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBIrPd
Crystal Systemorthorhombic
Input SG43
Solved SG43
R20.9991
Chi20.0243
Rwp/Wr2.904
Statusaccepted
Valid Structures44
Candidates158
Total Time31m 41.8s
Search Details
Phase 1 SGs136
Phase 2 Pairs53
Refined Structures24
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
17 3 64 608.3 0.0004 216 3 0.031 6.699 8.855 10.255 18 3 64 608.3 0.0004 216 3 0.031 6.699 10.255 8.855 19 3 64 608.3 0.0004 216 3 0.031 10.255 6.699 8.855 20 3 64 608.3 0.0004 216 3 0.031 8.855 10.255 6.699 21 3 64 608.3 0.0004 216 3 0.031 10.255 8.855 6.699 22 3 63 608.3 0.0004 234 3 0.032 8.855 6.699 10.255 23 3 63 608.3 0.0004 246 3 0.033 10.255 8.855 6.699 24 3 63 608.3 0.0004 282 3 0.035 6.699 8.855 10.255 25 3 63 608.3 0.0004 294 3 0.036 8.855 10.255 6.699 26 3 63 608.3 0.0004 312 3 0.037 6.699 10.255 8.855 27 3 59 608.3 0.0004 432 3 0.044 10.255 8.855 6.699 28 3 59 608.3 0.0004 450 3 0.045 10.255 6.699 8.855 29 3 59 608.3 0.0004 486 3 0.046 8.855 10.255 6.699 30 3 59 608.3 0.0004 522 3 0.048 8.855 6.699 10.255 31 3 59 608.3 0.0004 558 3 0.050 6.699 10.255 8.855 32 3 59 608.3 0.0004 576 3 0.051 6.699 8.855 10.255 33 1 43 608.4 0.0160 72 1 0.057 10.255 6.700 8.855 34 1 43 608.4 0.0160 72 1 0.057 6.700 10.255 8.855 35 6 62 608.3 0.0004 936 3 0.064 6.699 10.255 8.855 36 6 62 608.3 0.0004 936 3 0.064 8.855 10.255 6.699 37 6 62 608.3 0.0004 1008 3 0.067 6.699 8.855 10.255 38 6 62 608.3 0.0004 1008 3 0.067 10.255 8.855 6.699 39 6 62 608.3 0.0004 1080 3 0.069 8.855 6.699 10.255 40 6 62 608.3 0.0004 1080 3 0.069 10.255 6.699 8.855 41 3 59 508.1 0.0073 288 22 0.258 21.802 4.427 5.264 42 3 59 508.1 0.0073 747 22 0.416 4.427 21.802 5.264 43 5 62 508.9 0.0182 828 21 0.618 21.802 4.434 5.264 44 5 62 508.9 0.0183 828 22 0.633 5.264 4.434 21.802 45 3 59 508.9 0.0165 864 26 0.671 5.264 4.434 21.802 46 3 59 508.9 0.0165 891 26 0.681 4.434 5.264 21.802 47 3 62 746.1 0.0465 708 11 0.742 14.492 18.937 2.718 48 3 62 767.1 0.0237 834 19 0.805 3.235 9.480 25.014 49 3 62 746.1 0.0374 804 15 0.837 18.937 2.718 14.492 50 6 55 508.9 0.0185 1404 23 0.844 5.264 21.802 4.434 51 6 55 508.9 0.0185 1404 23 0.844 21.802 5.264 4.434 52 3 62 767.1 0.0295 870 20 0.920 25.014 3.235 9.480 53 6 62 645.3 0.0219 1872 18 1.045 25.014 2.672 9.655 [Pair 1/53] vol=608.3 ų, spg=43, dims= 8.855 10.255 6.699: 1 WP choices. WP #1: spg=43, count=3, dof=9, n_wps=3, wyckoff=[['16b'], ['16b'], ['16b']] ID 1-1: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.965, -6.925, 0.035, 0.096 2.966, 0.999, 0.025, 0.3, 10.7s [best-energy-ok] ID 2-2: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.339, -7.082, 0.034, 0.065 ID 3-5: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.621, -6.963, 0.058, 0.059 ID 4-6: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.823, -6.981, 0.052, 0.088 64.079, 0.574, 11.833, -27.1, 1.4s ID 5-8: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.335, -7.082, 0.033, 0.080 ID 6-9: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.990, -7.194, 0.001, 0.077 2.917, 0.999, 0.025, 0.3, 2.5s [best-energy-ok] ID 7-10: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.987, -7.194, 0.001, 0.069 2.919, 0.999, 0.025, 0.3, 2.4s ID 8-12: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.527, -7.035, 0.044, 0.062 ID 9-13: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.845, -6.981, 0.049, 0.083 60.578, 0.619, 10.576, -25.4, 1.1s ID 10-15: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.947, -7.068, 0.005, 0.067 8.978, 0.992, 0.232, -2.2, 6.1s ID 11-17: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.988, -7.194, 0.003, 0.130 2.904, 0.999, 0.024, 0.3, 2.3s [best-energy-ok] ID 12-19: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.458, -6.990, 0.053, 0.072 ID 13-20: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.445, -6.992, 0.055, 0.086 ID 14-21: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.844, -6.981, 0.050, 0.080 60.725, 0.617, 10.627, -25.5, 1.1s ID 15-22: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.960, -6.926, 0.032, 0.061 2.916, 0.999, 0.025, 0.3, 1.9s ID 16-24: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.990, -7.193, 0.000, 0.063 2.916, 0.999, 0.025, 0.3, 2.4s ID 17-26: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.827, -6.980, 0.053, 0.085 63.783, 0.578, 11.724, -27.0, 1.2s ID 18-29: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.940, -7.067, 0.010, 0.081 9.450, 0.991, 0.257, -2.3, 3.0s ID 19-31: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.990, -7.194, 0.002, 0.052 2.917, 0.999, 0.025, 0.3, 2.6s ID 20-32: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.434, -7.043, 0.038, 0.134 ID 21-35: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.961, -6.925, 0.033, 0.080 2.956, 0.999, 0.025, 0.3, 2.9s ID 22-36: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.989, -7.193, 0.001, 0.138 2.916, 0.999, 0.025, 0.3, 2.3s ID 23-37: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.516, -6.846, 0.059, 0.071 ID 24-38: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.954, -7.067, 0.004, 0.082 8.716, 0.992, 0.219, -2.0, 3.4s ID 25-39: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.536, -7.034, 0.050, 0.089 ID 26-40: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.327, -7.081, 0.032, 0.070 ID 27-41: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.959, -6.925, 0.034, 0.090 2.952, 0.999, 0.025, 0.3, 2.8s ID 28-42: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.964, -6.925, 0.035, 0.067 2.909, 0.999, 0.024, 0.3, 3.1s ID 29-43: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.335, -7.082, 0.030, 0.083 ID 30-45: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.360, -7.061, 0.038, 0.195 ID 31-47: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.812, -6.980, 0.052, 0.073 65.557, 0.554, 12.385, -27.9, 1.2s ID 32-48: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.638, -6.964, 0.062, 0.091 ID 33-50: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.959, -6.925, 0.034, 0.068 3.120, 0.999, 0.028, 0.2, 2.6s ID 34-53: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.519, -6.788, 0.074, 0.086 ID 35-54: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.989, -7.193, 0.000, 0.060 2.917, 0.999, 0.025, 0.3, 2.4s ID 36-55: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.926, -7.068, 0.010, 0.080 9.728, 0.990, 0.273, -2.5, 2.8s ID 37-58: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.521, -7.035, 0.041, 0.067 ID 38-59: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.495, -6.966, 0.070, 0.475 ID 39-60: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.525, -7.033, 0.055, 0.096 ID 40-61: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.955, -6.925, 0.030, 0.079 2.903, 0.999, 0.024, 0.3, 2.0s ID 41-64: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.331, -7.081, 0.033, 0.088 ID 42-67: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.503, -6.992, 0.017, 0.090 ID 43-70: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.329, -7.083, 0.031, 0.035 ID 44-71: * 48 12 43 Fdd2 13.52 16b 16b 16b , vol=608.3 ų 0.989, -7.194, 0.000, 0.055 2.917, 0.999, 0.025, 0.3, 2.4s Metrics: Wr=2.9040, R2=0.9991, Chi2=0.0243, score=0.3322, accepted=True, E=-7.1940, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=2.9040, R2=0.9991, Chi2=0.0243 Best structure saved to 0510/cifs/Match_BIrPd_43.cif Accepted solution: spg=43, Wr=2.9040, R2=0.9991, Chi2=0.0243, score=0.3322, E=-7.1940, dE=0.0000, Good fit found early: spg=43, R2=0.9991, Chi2=0.0243, dE_global=0.0000. Stopping search after pair 1/53 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 38.2s 2) Structure inference: 20m 03.6s Total: 31m 41.8s Best solution: spg=43, Wr=2.9040, R2=0.9991, Chi2=0.0243, score=0.3322, E=-7.1940, dE=0.0000, Return best result in spg=43. Best inferred-SG score observed: 0.3322