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BNb_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBNb
Crystal Systemorthorhombic
Input SG63
Solved SG58
R20.9988
Chi20.0316
Rwp/Wr3.3716
Statusaccepted
Valid Structures10
Candidates513
Total Time15m 51.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs256
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
206 2 53 395.1 0.1272 140 19 2.592 8.776 4.392 10.252 207 2 53 395.1 0.1272 140 19 2.592 10.252 4.392 8.776 208 2 60 367.4 0.0925 196 19 2.603 3.195 13.090 8.783 209 2 53 358.2 0.0589 250 23 2.655 4.095 26.365 3.318 210 2 62 504.7 0.0297 296 24 2.662 9.256 6.208 8.783 211 2 62 504.7 0.0297 296 24 2.662 8.783 6.208 9.256 212 2 53 344.0 0.1465 146 20 2.678 5.156 4.609 14.476 213 2 60 531.5 0.0279 358 20 2.685 27.220 4.446 4.392 214 2 53 344.0 0.1465 148 20 2.696 14.476 5.156 4.609 215 2 53 344.0 0.1465 148 20 2.696 4.609 5.156 14.476 216 2 53 358.2 0.0647 206 27 2.704 3.318 4.095 26.365 217 2 60 344.0 0.1465 154 20 2.750 14.476 4.609 5.156 218 2 62 437.4 0.0339 560 14 2.784 3.168 4.436 31.127 219 2 53 367.4 0.1048 170 23 2.793 8.783 13.090 3.195 220 2 60 531.5 0.0273 404 20 2.828 4.446 27.220 4.392 221 2 60 367.4 0.1891 156 16 2.851 13.090 3.195 8.783 222 2 53 344.0 0.1465 166 20 2.855 5.156 14.476 4.609 223 3 62 358.2 0.0589 320 21 2.876 4.095 26.365 3.318 224 3 62 359.2 0.0496 288 27 2.879 3.104 18.637 6.210 225 2 53 367.4 0.1891 160 16 2.887 3.195 8.783 13.090 226 2 53 367.4 0.1891 160 16 2.887 13.090 8.783 3.195 227 1 36 541.5 0.1049 156 18 2.891 12.014 6.208 7.260 228 2 60 344.0 0.1465 194 20 3.087 4.609 14.476 5.156 229 2 62 444.5 0.0291 572 20 3.157 31.127 3.120 4.578 230 3 62 359.2 0.0496 408 25 3.302 6.210 3.104 18.637 231 3 62 359.2 0.0493 384 27 3.315 3.104 6.210 18.637 232 2 60 514.5 0.0644 292 21 3.412 18.640 6.208 4.446 233 2 55 367.4 0.1891 224 16 3.416 3.195 13.090 8.783 234 2 55 367.4 0.1891 224 16 3.416 13.090 3.195 8.783 235 3 62 359.2 0.0493 408 27 3.417 18.637 3.104 6.210 236 2 55 395.1 0.1272 252 19 3.477 8.776 10.252 4.392 237 2 55 395.1 0.1272 252 19 3.477 10.252 8.776 4.392 238 2 55 344.0 0.1465 252 20 3.518 4.609 14.476 5.156 239 2 55 344.0 0.1465 252 20 3.518 14.476 4.609 5.156 240 3 62 344.0 0.1465 256 20 3.546 5.156 14.476 4.609 241 2 60 514.5 0.0644 316 21 3.549 6.208 18.640 4.446 242 1 36 541.5 0.0973 228 21 3.649 6.208 12.014 7.260 243 2 60 541.5 0.0569 264 30 3.759 12.014 7.260 6.208 244 2 55 367.4 0.0962 294 26 3.764 13.090 8.783 3.195 245 2 55 367.4 0.0962 294 26 3.764 8.783 13.090 3.195 246 3 62 367.4 0.1891 280 16 3.819 8.783 13.090 3.195 247 3 62 367.4 0.1048 320 23 3.831 13.090 8.783 3.195 248 3 62 367.4 0.0925 360 24 3.945 8.783 3.195 13.090 249 2 60 541.5 0.0973 274 21 4.001 6.208 12.014 7.260 250 3 62 344.0 0.1465 328 20 4.014 14.476 5.156 4.609 251 3 62 344.0 0.1465 328 20 4.014 4.609 5.156 14.476 252 3 62 344.0 0.1465 336 20 4.062 5.156 4.609 14.476 253 3 62 358.2 0.0647 504 25 4.075 4.095 3.318 26.365 254 3 62 367.4 0.1891 320 16 4.083 3.195 8.783 13.090 255 2 62 487.3 0.1240 608 12 4.788 3.227 4.429 34.098 256 2 62 487.3 0.1240 620 12 4.835 4.429 3.227 34.098 [Pair 1/256] vol=92.8 ų, spg=65, dims= 3.318 8.782 3.183: 1 WP choices. WP #1: spg=65, count=2, dof=2, n_wps=2, wyckoff=[['4g'], ['4j']] [Pair 2/256] vol=92.8 ų, spg=65, dims= 8.782 3.318 3.183: 1 WP choices. WP #1: spg=65, count=2, dof=2, n_wps=2, wyckoff=[['4g'], ['4j']] [Pair 3/256] vol=92.8 ų, spg=53, dims= 8.782 3.183 3.318: 2 WP choices. WP #1: spg=53, count=1, dof=3, n_wps=2, wyckoff=[['4g'], ['4h']] WP #2: spg=53, count=1, dof=3, n_wps=2, wyckoff=[['4h'], ['4g']] [Pair 4/256] vol=92.8 ų, spg=58, dims= 8.782 3.183 3.318: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=2, wyckoff=[['4g'], ['4g']] ID 1-5: * 8 7 58 Pnnm 7.43 4g 4g , vol=92.8 ų 0.963, -9.155, 0.003, 0.070 3.372, 0.999, 0.032, 0.1, 8.7s [best-energy-ok] ID 2-8: * 8 7 58 Pnnm 7.43 4g 4g , vol=92.8 ų 0.963, -9.155, 0.003, 0.073 3.406, 0.999, 0.032, 0.1, 2.2s ID 3-11: * 8 7 58 Pnnm 7.43 4g 4g , vol=92.8 ų 0.963, -9.155, 0.003, 0.090 3.413, 0.999, 0.032, 0.1, 2.4s ID 4-15: * 8 7 58 Pnnm 7.43 4g 4g , vol=92.8 ų 0.963, -9.155, 0.003, 0.073 3.406, 0.999, 0.032, 0.1, 2.4s ID 5-18: * 8 7 58 Pnnm 7.43 4g 4g , vol=92.8 ų 0.963, -9.155, 0.003, 0.091 8.765, 0.992, 0.214, -2.1, 1.8s ID 6-22: * 8 7 58 Pnnm 7.43 4g 4g , vol=92.8 ų 0.691, -8.699, 0.123, 0.023 Metrics: Wr=3.3716, R2=0.9988, Chi2=0.0316, score=0.1432, accepted=True, E=-9.1552, dE=0.0001 Final refinement results: Wr=3.3716, R2=0.9988, Chi2=0.0316 Best structure saved to 0510/cifs/Match_BNb_58.cif Accepted solution: spg=58, Wr=3.3716, R2=0.9988, Chi2=0.0316, score=0.1432, E=-9.1552, dE=0.0001, Good fit found for spg=58, but skipping early stop because only 6 structures have been explored [Pair 5/256] vol=92.8 ų, spg=58, dims= 3.183 8.782 3.318: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=2, wyckoff=[['4g'], ['4g']] ID 7-1: * 8 7 58 Pnnm 7.43 4g 4g , vol=92.8 ų 0.963, -9.155, 0.003, 0.094 3.382, 0.999, 0.032, 0.1, 2.0s [best-energy-ok] ID 8-3: * 8 7 58 Pnnm 7.43 4g 4g , vol=92.8 ų 0.963, -9.155, 0.003, 0.070 3.372, 0.999, 0.032, 0.1, 2.1s [best-energy-ok] ID 9-5: * 8 7 58 Pnnm 7.43 4g 4g , vol=92.8 ų 0.963, -9.155, 0.003, 0.073 3.406, 0.999, 0.032, 0.1, 2.2s ID 10-9: * 8 7 58 Pnnm 7.43 4g 4g , vol=92.8 ų 0.963, -9.155, 0.003, 0.090 3.413, 0.999, 0.032, 0.1, 2.3s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.3716, R2=0.9988, Chi2=0.0316, score=0.1432, accepted=True, E=-9.1552, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.3716, R2=0.9988, Chi2=0.0316 Best structure saved to 0510/cifs/Match_BNb_58.cif Accepted solution: spg=58, Wr=3.3716, R2=0.9988, Chi2=0.0316, score=0.1432, E=-9.1552, dE=0.0001, Good fit found early: spg=58, R2=0.9988, Chi2=0.0316, dE_global=0.0001. Stopping search after pair 5/256 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 06.9s 2) Structure inference: 2m 44.8s Total: 15m 51.7s Best solution: spg=58, Wr=3.3716, R2=0.9988, Chi2=0.0316, score=0.1432, E=-9.1552, dE=0.0001, Return best result in spg=58. Best inferred-SG score observed: 0.1432