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B2Co2Pr_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2Co2Pr
Crystal Systemtetragonal
Input SG139
Solved SG58
R20.9987
Chi20.0221
Rwp/Wr3.5001
Statusaccepted
Valid Structures16
Candidates873
Total Time31m 14.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs335
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
277 3 55 268.0 0.0921 210 21 2.854 9.073 5.815 5.080 278 2 25 268.0 0.0921 212 21 2.868 5.815 9.073 5.080 279 2 25 268.0 0.0921 212 21 2.868 9.073 5.080 5.815 280 4 63 735.8 0.0226 420 12 2.931 20.163 7.184 5.080 281 4 38 268.0 0.0921 230 21 2.987 5.080 9.073 5.815 282 5 62 275.9 0.0467 363 23 3.031 7.619 3.592 10.081 283 2 25 264.5 0.0934 448 11 3.076 3.650 3.592 20.172 284 2 25 268.0 0.0921 260 21 3.176 5.815 5.080 9.073 285 2 63 551.8 0.0467 400 11 3.182 3.592 30.244 5.080 286 5 62 520.3 0.0051 1110 26 3.190 7.183 3.592 20.163 287 5 62 264.5 0.0934 489 11 3.214 20.172 3.592 3.650 288 5 62 264.5 0.0934 489 11 3.214 3.592 3.650 20.172 289 2 60 551.8 0.0345 424 14 3.243 3.592 30.244 5.080 290 4 38 264.5 0.0934 522 11 3.320 3.592 3.650 20.172 291 4 38 268.0 0.0921 286 21 3.331 5.080 5.815 9.073 292 4 63 735.8 0.0226 552 12 3.361 7.184 5.080 20.163 293 4 63 710.4 0.0119 708 17 3.401 9.809 20.163 3.592 294 5 62 537.7 0.0222 560 18 3.474 4.539 20.163 5.876 295 4 63 735.8 0.0226 600 12 3.504 5.080 7.184 20.163 296 4 63 806.6 0.0610 690 4 3.628 5.876 4.539 30.244 297 10 63 264.5 0.0934 642 11 3.682 3.650 20.172 3.592 298 4 63 806.6 0.0610 714 4 3.690 4.539 5.876 30.244 299 5 62 537.7 0.0080 1010 26 3.691 20.163 5.876 4.539 300 4 63 807.2 0.0517 402 10 3.847 17.622 4.539 10.093 301 4 63 735.8 0.0226 732 12 3.870 7.184 20.163 5.080 302 5 62 551.8 0.0345 620 14 3.922 5.080 30.244 3.592 303 4 63 735.8 0.0226 756 12 3.933 5.080 20.163 7.184 304 2 164 487.4 0.1001 180 26 4.081 10.505 5.100 305 4 63 807.2 0.0517 474 10 4.178 17.622 10.093 4.539 306 4 63 807.2 0.0517 486 10 4.230 10.093 4.539 17.622 307 2 60 501.7 0.0798 256 23 4.251 21.293 4.669 5.046 308 4 63 806.6 0.0610 1002 4 4.372 5.876 30.244 4.539 309 4 63 806.6 0.0610 1014 4 4.398 4.539 30.244 5.876 310 5 62 537.7 0.0222 1010 18 4.665 4.539 5.876 20.163 311 5 62 537.7 0.0222 1040 18 4.734 5.876 4.539 20.163 312 5 62 537.7 0.0222 1040 18 4.734 20.163 4.539 5.876 313 2 60 501.7 0.0798 324 23 4.782 4.669 21.293 5.046 314 4 63 807.2 0.0517 630 10 4.817 4.539 10.093 17.622 315 4 63 807.2 0.0517 642 10 4.862 10.093 17.622 4.539 316 2 164 528.2 0.0907 256 28 5.048 7.759 10.131 317 4 63 807.2 0.0517 714 10 5.128 4.539 17.622 10.093 318 2 164 540.6 0.0691 400 23 5.209 5.865 18.146 319 2 63 468.4 0.2215 372 11 5.268 2.551 27.133 6.767 320 2 60 468.4 0.2215 388 11 5.380 2.551 27.133 6.767 321 4 63 722.0 0.2169 402 7 5.505 27.133 2.637 10.093 322 5 62 551.8 0.0345 1370 14 5.830 30.244 5.080 3.592 323 5 62 551.8 0.0345 1370 14 5.830 3.592 5.080 30.244 324 5 62 551.8 0.0345 1430 14 5.956 5.080 3.592 30.244 325 4 63 722.0 0.2169 498 7 6.128 27.133 10.093 2.637 326 5 62 501.7 0.0798 570 23 6.343 5.046 21.293 4.669 327 4 63 722.0 0.2169 606 7 6.760 10.093 2.637 27.133 328 4 63 722.0 0.2169 798 7 7.757 2.637 10.093 27.133 329 4 63 722.0 0.2169 906 7 8.265 10.093 27.133 2.637 330 5 62 501.7 0.0798 1050 23 8.609 4.669 5.046 21.293 331 5 62 501.7 0.0798 1050 23 8.609 21.293 5.046 4.669 332 4 63 722.0 0.2169 1002 7 8.692 2.637 27.133 10.093 333 5 62 501.7 0.0798 1080 23 8.731 5.046 4.669 21.293 334 5 62 468.4 0.2215 1220 11 9.540 27.133 6.767 2.551 335 5 62 468.4 0.2215 1340 11 9.998 6.767 2.551 27.133 [Pair 1/335] vol=130.2 ų, spg=58, dims= 3.591 3.593 10.093: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['4g'], ['2d']] [Pair 2/335] vol=130.2 ų, spg=59, dims= 10.093 3.591 3.593: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['4e'], ['4e'], ['2a']] [Pair 3/335] vol=130.2 ų, spg=58, dims= 3.591 10.093 3.593: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['4g'], ['2d']] ID 1-1: * 10 7 58 Pnnm 7.15 4g 4g 2d , vol=130.2 ų 0.672, -6.733, 0.054, 0.086 ID 2-2: * 10 7 58 Pnnm 7.15 4g 4g 2d , vol=130.2 ų 0.672, -6.732, 0.050, 0.073 ID 3-5: * 10 7 58 Pnnm 7.15 4g 4g 2d , vol=130.2 ų 0.672, -6.733, 0.055, 0.110 ID 4-8: * 10 7 58 Pnnm 7.15 4g 4g 2d , vol=130.2 ų 0.670, -6.734, 0.046, 0.059 ID 5-10: * 10 7 58 Pnnm 7.15 4g 4g 2d , vol=130.2 ų 0.671, -6.733, 0.053, 0.075 ID 6-11: * 10 7 58 Pnnm 7.15 4g 4g 2d , vol=130.2 ų 0.974, -6.940, 0.003, 0.073 3.504, 0.999, 0.022, 0.1, 10.6s [best-energy-ok] ID 7-15: * 10 7 58 Pnnm 7.15 4g 4g 2d , vol=130.2 ų 0.974, -6.940, 0.001, 0.053 3.501, 0.999, 0.022, 0.1, 2.5s [best-energy-ok] ID 8-17: * 10 7 58 Pnnm 7.15 4g 4g 2d , vol=130.2 ų 0.974, -6.937, 0.003, 0.091 3.507, 0.999, 0.022, 0.1, 2.6s ID 9-18: * 10 7 58 Pnnm 7.15 4g 4g 2d , vol=130.2 ų 0.672, -6.733, 0.053, 0.083 ID 10-19: * 10 7 58 Pnnm 7.15 4g 4g 2d , vol=130.2 ų 0.974, -6.940, 0.004, 0.067 3.505, 0.999, 0.022, 0.1, 2.6s ID 11-20: * 10 7 58 Pnnm 7.15 4g 4g 2d , vol=130.2 ų 0.933, -6.849, 0.046, 0.354 3.500, 0.999, 0.022, 0.1, 13.5s [best-energy-ok] ID 12-21: * 10 7 58 Pnnm 7.15 4g 4g 2d , vol=130.2 ų 0.974, -6.940, 0.003, 0.082 3.504, 0.999, 0.022, 0.1, 2.7s ID 13-22: * 10 7 58 Pnnm 7.15 4g 4g 2d , vol=130.2 ų 0.671, -6.732, 0.044, 0.074 ID 14-23: * 10 7 58 Pnnm 7.15 4g 4g 2d , vol=130.2 ų 0.669, -6.734, 0.044, 0.064 ID 15-24: * 10 7 58 Pnnm 7.15 4g 4g 2d , vol=130.2 ų 0.943, -4.815, 0.167, 0.072 8.630, 0.992, 0.134, -2.0, 14.3s ID 16-26: * 10 7 58 Pnnm 7.15 4g 4g 2d , vol=130.2 ų 0.913, -5.237, 0.155, 0.100 12.152, 0.985, 0.266, -3.4, 9.2s Metrics: Wr=3.5001, R2=0.9987, Chi2=0.0221, score=0.0936, accepted=True, E=-6.8491, dE=0.0913 Early stop: excellent solution found. Final refinement results: Wr=3.5001, R2=0.9987, Chi2=0.0221 Best structure saved to 0510/cifs/Match_B2Co2Pr_58.cif Accepted solution: spg=58, Wr=3.5001, R2=0.9987, Chi2=0.0221, score=0.0936, E=-6.8491, dE=0.0913, Good fit found early: spg=58, R2=0.9987, Chi2=0.0221, dE_global=0.0913. Stopping search after pair 3/335 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 25.9s 2) Structure inference: 16m 48.9s Total: 31m 14.7s Best solution: spg=58, Wr=3.5001, R2=0.9987, Chi2=0.0221, score=0.0936, E=-6.8491, dE=0.0913, Return best result in spg=58. Best inferred-SG score observed: 0.0936