Back to search page
B3Ru2_194
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaB3Ru2
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.9949
Chi20.088
Rwp/Wr7.0411
Statusaccepted
Valid Structures18
Candidates381
Total Time16m 46.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs284
Refined Structures11
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
230 5 62 235.0 0.0520 212 16 2.596 5.069 12.853 3.608 231 1 63 836.8 0.0294 188 8 2.672 25.705 5.069 6.423 232 1 60 423.3 0.0326 182 16 2.677 3.237 25.803 5.069 233 1 36 381.3 0.0369 170 18 2.728 5.069 12.853 5.854 234 1 60 457.1 0.0318 182 16 2.755 6.423 25.803 2.758 235 1 60 381.3 0.0566 98 23 2.764 12.853 5.069 5.854 236 2 62 383.8 0.0946 403 3 2.818 2.945 5.069 25.705 237 2 62 383.8 0.0946 403 3 2.818 25.705 5.069 2.945 238 1 63 867.8 0.0105 270 15 2.877 6.635 25.803 5.069 239 2 62 457.1 0.0223 237 18 2.882 6.423 25.803 2.758 240 2 62 330.2 0.0237 200 29 2.900 5.069 12.853 5.069 241 1 63 423.3 0.0822 145 11 2.906 3.237 25.803 5.069 242 2 62 383.8 0.0946 430 3 2.911 5.069 2.945 25.705 243 2 62 383.8 0.0946 430 3 2.911 25.705 2.945 5.069 244 2 62 470.1 0.0383 417 6 2.921 3.608 5.069 25.705 245 2 62 470.1 0.0383 417 6 2.921 25.705 5.069 3.608 246 2 62 470.1 0.0383 435 6 2.984 25.705 3.608 5.069 247 2 62 470.1 0.0383 435 6 2.984 5.069 3.608 25.705 248 1 20 423.3 0.0822 160 12 3.177 25.803 3.237 5.069 249 1 63 836.8 0.0294 268 8 3.190 5.069 25.705 6.423 250 2 62 330.2 0.0235 263 27 3.201 12.853 5.069 5.069 251 2 62 455.4 0.0186 214 30 3.252 6.423 12.853 5.517 252 5 62 235.0 0.0520 338 16 3.278 5.069 3.608 12.853 253 5 62 235.0 0.0520 338 16 3.278 12.853 3.608 5.069 254 1 63 666.2 0.1040 130 8 3.285 8.325 6.226 12.853 255 2 62 457.1 0.0317 237 18 3.317 2.758 25.803 6.423 256 1 63 666.2 0.1040 138 8 3.385 12.853 6.226 8.325 257 1 63 666.2 0.1040 138 8 3.385 6.226 8.325 12.853 258 2 62 423.3 0.0371 237 18 3.402 5.069 25.803 3.237 259 2 62 420.2 0.0260 346 17 3.456 12.853 2.534 12.901 260 2 62 457.1 0.0175 408 19 3.522 2.758 6.423 25.803 261 1 63 666.2 0.1040 150 8 3.529 12.853 8.325 6.226 262 1 36 457.1 0.0551 310 10 3.602 2.758 6.423 25.803 263 1 63 666.2 0.1040 162 8 3.667 6.226 12.853 8.325 264 1 63 666.2 0.1040 166 8 3.712 8.325 12.853 6.226 265 2 62 381.3 0.0369 263 22 3.733 12.853 5.069 5.854 266 2 62 381.3 0.0369 263 22 3.733 12.853 5.854 5.069 267 2 62 381.3 0.0369 263 22 3.733 5.854 5.069 12.853 268 2 62 423.3 0.0341 417 14 3.878 3.237 5.069 25.803 269 2 62 381.3 0.0566 200 23 3.948 5.854 12.853 5.069 270 2 62 381.3 0.0566 200 23 3.948 5.069 12.853 5.854 271 2 62 423.3 0.0341 435 14 3.961 5.069 3.237 25.803 272 1 20 455.4 0.1223 110 19 3.973 6.423 12.853 5.517 273 1 63 795.6 0.0424 213 13 4.003 30.415 6.575 3.979 274 1 39 455.4 0.1223 114 19 4.045 5.517 12.853 6.423 275 1 63 840.4 0.0418 141 20 4.077 12.901 5.069 12.853 276 2 62 422.0 0.0355 227 30 4.170 5.069 9.721 8.565 277 1 36 423.3 0.0822 300 11 4.180 3.237 25.803 5.069 278 2 62 423.3 0.0275 417 20 4.211 25.803 5.069 3.237 279 1 39 455.4 0.1223 126 19 4.253 5.517 6.423 12.853 280 2 62 422.0 0.0355 263 29 4.416 9.721 5.069 8.565 281 2 62 381.3 0.0566 263 23 4.527 5.069 5.854 12.853 282 2 62 457.1 0.0285 444 20 4.580 25.803 2.758 6.423 283 1 63 795.6 0.0410 309 14 4.924 6.575 30.415 3.979 284 1 122 795.5 0.1611 121 13 5.145 9.549 8.724 [Pair 1/284] vol=95.3 ų, spg=176, dims= 2.927 12.841: 1 WP choices. WP #1: spg=176, count=2, dof=2, n_wps=3, wyckoff=[['6h'], ['2d', '2b']] [Pair 2/284] vol=95.3 ų, spg=194, dims= 2.927 12.841: 4 WP choices. WP #1: spg=194, count=1, dof=2, n_wps=3, wyckoff=[['4f', '2c'], ['4f']] ID 1-7: * 10 4 194 P63/mmc 8.18 4f 2c 4f , vol=95.3 ų 0.638, -7.907, 0.004, 0.081 ID 2-8: * 10 4 194 P63/mmc 8.18 4f 2c 4f , vol=95.3 ų 0.984, -8.051, 0.006, 0.036 8.691, 0.992, 0.134, -2.0, 13.3s [best-energy-ok] ID 3-12: * 10 4 194 P63/mmc 8.18 4f 2c 4f , vol=95.3 ų 0.264, -4.956, 0.069, 0.100 ID 4-17: * 10 4 194 P63/mmc 8.18 4f 2c 4f , vol=95.3 ų 0.984, -8.051, 0.006, 0.056 8.606, 0.992, 0.131, -2.0, 2.5s [best-energy-ok] ID 5-23: * 10 4 194 P63/mmc 8.18 4f 2c 4f , vol=95.3 ų 0.984, -8.051, 0.006, 0.056 8.606, 0.992, 0.131, -2.0, 2.5s Metrics: Wr=8.6057, R2=0.9923, Chi2=0.1315, score=-1.9801, accepted=False, E=-8.0509, dE=0.0000 Final refinement results: Wr=8.6057, R2=0.9923, Chi2=0.1315 Best structure saved to 0510/cifs/Match_B3Ru2_194.cif WP #2: spg=194, count=2, dof=2, n_wps=3, wyckoff=[['4f', '2b'], ['4f']] ID 6-1: * 10 4 194 P63/mmc 8.18 4f 2b 4f , vol=95.3 ų 0.982, -8.067, 0.009, 0.075 7.049, 0.995, 0.088, -1.3, 2.6s [best-energy-ok] ID 7-6: * 10 4 194 P63/mmc 8.18 4f 2b 4f , vol=95.3 ų 0.588, -7.606, 0.002, 0.098 ID 8-7: * 10 4 194 P63/mmc 8.18 4f 2b 4f , vol=95.3 ų 0.590, -7.606, 0.001, 0.066 ID 9-8: * 10 4 194 P63/mmc 8.18 4f 2b 4f , vol=95.3 ų 0.982, -8.067, 0.009, 0.082 7.041, 0.995, 0.088, -1.3, 2.9s [best-energy-ok] ID 10-9: * 10 4 194 P63/mmc 8.18 4f 2b 4f , vol=95.3 ų 0.982, -8.067, 0.009, 0.082 7.041, 0.995, 0.088, -1.3, 2.9s ID 11-10: * 10 4 194 P63/mmc 8.18 4f 2b 4f , vol=95.3 ų 0.982, -8.067, 0.010, 0.053 7.081, 0.995, 0.089, -1.4, 3.0s ID 12-12: * 10 4 194 P63/mmc 8.18 4f 2b 4f , vol=95.3 ų 0.278, -6.012, 0.136, 0.091 ID 13-14: * 10 4 194 P63/mmc 8.18 4f 2b 4f , vol=95.3 ų 0.588, -7.606, 0.002, 0.098 ID 14-16: * 10 4 194 P63/mmc 8.18 4f 2b 4f , vol=95.3 ų 0.590, -7.606, 0.001, 0.066 ID 15-17: * 10 4 194 P63/mmc 8.18 4f 2b 4f , vol=95.3 ų 0.982, -8.067, 0.010, 0.088 7.041, 0.995, 0.088, -1.3, 2.7s [best-energy-ok] ID 16-18: * 10 4 194 P63/mmc 8.18 4f 2b 4f , vol=95.3 ų 0.982, -8.067, 0.010, 0.088 7.041, 0.995, 0.088, -1.3, 2.9s ID 17-21: * 10 4 194 P63/mmc 8.18 4f 2b 4f , vol=95.3 ų 0.982, -8.067, 0.009, 0.087 7.060, 0.995, 0.088, -1.3, 2.8s ID 18-23: * 10 4 194 P63/mmc 8.18 4f 2b 4f , vol=95.3 ų 0.982, -8.067, 0.010, 0.088 7.041, 0.995, 0.088, -1.3, 2.8s Metrics: Wr=7.0411, R2=0.9949, Chi2=0.0880, score=-1.3417, accepted=True, E=-8.0667, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=7.0411, R2=0.9949, Chi2=0.0880 Best structure saved to 0510/cifs/Match_B3Ru2_194.cif Accepted solution: spg=194, Wr=7.0411, R2=0.9949, Chi2=0.0880, score=-1.3417, E=-8.0667, dE=0.0001, Good fit found early: spg=194, R2=0.9949, Chi2=0.0880, dE_global=0.0001. Stopping search after pair 2/284 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 54.2s 2) Structure inference: 2m 52.5s Total: 16m 46.7s Best solution: spg=194, Wr=7.0411, R2=0.9949, Chi2=0.0880, score=-1.3417, E=-8.0667, dE=0.0001, Return best result in spg=194. Best inferred-SG score observed: -1.3417