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B4MoRu2_71
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4MoRu2
Crystal Systemorthorhombic
Input SG71
Solved SG58
R20.9987
Chi20.0268
Rwp/Wr3.4737
Statusaccepted
Valid Structures24
Candidates647
Total Time37m 10.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs313
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
269 2 57 293.4 0.0567 191 26 1.438 13.235 4.457 4.973 270 2 59 292.6 0.0595 172 30 1.489 4.961 13.236 4.457 271 3 20 293.4 0.1000 220 15 1.491 4.457 13.235 4.973 272 1 50 516.9 0.0393 157 27 1.522 13.235 7.368 5.301 273 1 61 516.9 0.0405 175 24 1.537 5.301 7.368 13.235 274 1 61 516.9 0.0405 175 24 1.537 13.235 5.301 7.368 275 1 61 516.9 0.0405 175 24 1.537 7.368 13.235 5.301 276 1 60 516.9 0.0393 175 25 1.548 7.368 13.235 5.301 277 1 60 516.9 0.0394 175 25 1.549 13.235 7.368 5.301 278 1 50 516.9 0.0400 155 28 1.551 7.368 5.301 13.235 279 1 50 516.9 0.0393 163 27 1.551 7.368 13.235 5.301 280 3 58 292.6 0.0680 193 26 1.552 4.961 4.457 13.236 281 3 58 292.6 0.0680 193 26 1.552 4.457 4.961 13.236 282 1 50 516.9 0.0400 157 28 1.561 5.301 7.368 13.235 283 2 51 292.6 0.0553 203 30 1.571 13.236 4.961 4.457 284 1 60 516.9 0.0400 175 26 1.589 5.301 7.368 13.235 285 2 59 293.4 0.0501 244 30 1.658 4.457 4.973 13.235 286 2 59 293.4 0.0501 244 30 1.658 4.973 4.457 13.235 287 1 55 516.9 0.0395 172 30 1.680 5.301 7.368 13.235 288 1 55 516.9 0.0395 172 30 1.680 7.368 5.301 13.235 289 2 56 516.9 0.0195 351 26 1.690 5.301 7.368 13.235 290 2 56 516.9 0.0195 351 26 1.690 7.368 5.301 13.235 291 2 56 516.9 0.0214 339 25 1.690 5.301 13.235 7.368 292 2 56 516.9 0.0214 339 25 1.690 13.235 5.301 7.368 293 3 58 292.6 0.0516 292 26 1.710 4.961 13.236 4.457 294 3 58 292.6 0.0516 292 26 1.710 13.236 4.961 4.457 295 2 12 508.4 0.0880 376 7 1.724 2.810 27.346 8.316 52.730 296 2 12 508.1 0.0789 344 9 1.764 2.808 27.346 6.644 84.860 297 3 58 292.6 0.0595 292 25 1.777 4.457 13.236 4.961 298 3 58 292.6 0.0595 292 25 1.777 13.236 4.457 4.961 299 9 63 293.4 0.1065 323 14 1.794 13.235 4.457 4.973 300 2 12 508.4 0.0878 344 9 1.841 2.810 27.346 6.982 71.410 301 6 62 292.6 0.0672 334 22 1.876 4.457 13.236 4.961 302 14 12 293.4 0.0779 1187 5 1.919 4.457 4.973 13.235 89.650 303 6 62 293.4 0.0618 334 26 1.969 4.973 13.235 4.457 304 14 12 293.4 0.0800 692 10 2.005 4.457 13.235 4.973 89.870 305 14 12 291.7 0.0738 1187 6 2.023 4.443 4.961 13.922 71.920 306 2 56 516.9 0.0394 335 25 2.144 13.235 7.368 5.301 307 2 56 516.9 0.0394 335 25 2.144 7.368 13.235 5.301 308 6 62 292.6 0.0439 568 24 2.151 13.236 4.457 4.961 309 14 12 293.4 0.0733 1187 7 2.162 4.974 4.457 13.235 89.600 310 9 63 293.4 0.1000 539 14 2.259 4.457 13.235 4.973 311 6 62 292.6 0.0553 568 24 2.360 13.236 4.961 4.457 312 6 62 292.6 0.0516 568 26 2.385 4.961 4.457 13.236 313 6 62 292.6 0.0595 568 24 2.430 4.457 4.961 13.236 [Pair 1/313] vol=132.1 ų, spg=58, dims= 3.315 3.010 13.236: 1 WP choices. WP #1: spg=58, count=5, dof=6, n_wps=4, wyckoff=[['4g', '4g'], ['2c'], ['4g']] [Pair 2/313] vol=132.1 ų, spg=58, dims= 3.010 3.315 13.236: 1 WP choices. WP #1: spg=58, count=5, dof=6, n_wps=4, wyckoff=[['4g', '4g'], ['2c'], ['4g']] [Pair 3/313] vol=132.1 ų, spg=59, dims= 13.236 3.010 3.315: 1 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['4e', '2b', '2a'], ['2a'], ['4e']] [Pair 4/313] vol=132.1 ų, spg=59, dims= 3.010 13.236 3.315: 1 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['4e', '2b', '2a'], ['2a'], ['4e']] [Pair 5/313] vol=132.1 ų, spg=58, dims= 3.315 13.236 3.010: 1 WP choices. WP #1: spg=58, count=5, dof=6, n_wps=4, wyckoff=[['4g', '4g'], ['2c'], ['4g']] ID 1-2: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.667, -7.853, 0.116, 0.089 ID 2-3: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.663, -7.985, 0.161, 0.180 ID 3-9: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.659, -7.903, 0.175, 0.094 ID 4-11: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.759, -7.866, 0.068, 0.078 80.336, 0.322, 14.356, -34.5, 13.8s ID 5-12: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.973, -8.314, 0.029, 0.094 3.504, 0.999, 0.027, 0.1, 3.0s [best-energy-ok] ID 6-15: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.714, -7.782, 0.091, 0.089 ID 7-18: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.610, -7.902, 0.245, 0.070 ID 8-19: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.590, -8.281, 0.035, 0.092 ID 9-20: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.676, -7.855, 0.106, 0.090 ID 10-22: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.432, -7.726, 0.275, 0.103 ID 11-23: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.670, -7.900, 0.188, 0.087 ID 12-25: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.974, -8.314, 0.028, 0.062 3.491, 0.999, 0.027, 0.1, 2.9s [best-energy-ok] ID 13-26: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.618, -7.702, 0.237, 0.090 ID 14-29: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.665, -7.986, 0.161, 0.154 ID 15-31: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.748, -7.867, 0.081, 0.090 80.857, 0.313, 14.543, -34.8, 7.7s ID 16-32: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.668, -7.901, 0.186, 0.098 ID 17-33: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.972, -8.314, 0.031, 0.172 3.535, 0.999, 0.028, 0.1, 2.8s ID 18-39: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.612, -7.902, 0.246, 0.076 ID 19-40: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.754, -7.867, 0.075, 0.057 80.765, 0.315, 14.510, -34.7, 3.8s ID 20-41: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.954, -8.274, 0.023, 0.343 3.474, 0.999, 0.027, 0.1, 2.7s [best-energy-ok] ID 21-45: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.676, -7.882, 0.205, 0.409 ID 22-46: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.974, -8.314, 0.026, 0.086 3.496, 0.999, 0.027, 0.1, 4.9s ID 23-47: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.429, -7.733, 0.286, 0.359 ID 24-48: * 14 9 58 Pnnm 8.58 4g 4g 2c 4g , vol=132.1 ų 0.676, -7.894, 0.197, 0.146 Metrics: Wr=3.4737, R2=0.9987, Chi2=0.0268, score=0.1032, accepted=True, E=-8.2743, dE=0.0397 Early stop: excellent solution found. Final refinement results: Wr=3.4737, R2=0.9987, Chi2=0.0268 Best structure saved to 0510/cifs/Match_B4MoRu2_58.cif Accepted solution: spg=58, Wr=3.4737, R2=0.9987, Chi2=0.0268, score=0.1032, E=-8.2743, dE=0.0397, Good fit found early: spg=58, R2=0.9987, Chi2=0.0268, dE_global=0.0397. Stopping search after pair 5/313 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 11.5s 2) Structure inference: 22m 59.0s Total: 37m 10.5s Best solution: spg=58, Wr=3.4737, R2=0.9987, Chi2=0.0268, score=0.1032, E=-8.2743, dE=0.0397, Return best result in spg=58. Best inferred-SG score observed: 0.1032