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B2Co2Sm_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2Co2Sm
Crystal Systemtetragonal
Input SG139
Solved SG58
R20.9987
Chi20.0233
Rwp/Wr3.553
Statusaccepted
Valid Structures10
Candidates744
Total Time29m 46.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs309
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
266 1 64 990.8 0.1092 145 11 2.760 29.463 4.877 6.895 267 1 64 990.8 0.1092 149 11 2.798 29.463 6.895 4.877 268 2 60 529.5 0.0915 304 12 2.834 29.463 2.607 6.893 269 2 63 523.1 0.0797 368 13 3.042 2.539 26.241 7.851 270 2 60 523.1 0.0797 384 13 3.108 2.539 26.241 7.851 271 2 25 227.6 0.1201 408 21 3.122 2.527 4.852 18.555 272 2 60 529.5 0.0893 412 11 3.139 2.607 29.463 6.893 273 1 64 990.8 0.1092 191 11 3.168 6.895 4.877 29.463 274 4 63 754.1 0.0702 396 10 3.194 14.294 5.404 9.762 275 4 63 704.2 0.0705 390 11 3.204 19.484 5.055 7.150 276 1 64 990.8 0.1092 199 11 3.234 4.877 6.895 29.463 277 2 141 950.5 0.0832 226 13 3.270 7.388 17.413 278 4 63 704.2 0.0705 414 11 3.302 19.484 7.150 5.055 279 4 63 754.1 0.0702 444 10 3.382 14.294 9.762 5.404 280 4 63 754.1 0.0702 456 10 3.427 9.762 5.404 14.294 281 2 25 266.4 0.2082 208 28 3.449 6.712 15.701 2.527 282 1 26 266.4 0.2082 210 28 3.466 2.527 15.701 6.712 283 4 63 753.5 0.0537 510 12 3.539 29.598 10.134 2.512 284 1 64 990.8 0.1092 241 11 3.559 6.895 29.463 4.877 285 1 64 990.8 0.1092 245 11 3.588 4.877 29.463 6.895 286 5 62 517.0 0.0299 550 28 3.594 4.489 19.484 5.911 287 5 62 517.0 0.0299 550 29 3.655 5.911 19.484 4.489 288 4 63 704.2 0.0705 534 11 3.750 7.150 5.055 19.484 289 4 63 754.1 0.0702 552 10 3.771 5.404 9.762 14.294 290 4 63 754.1 0.0702 564 10 3.811 9.762 14.294 5.404 291 2 25 266.4 0.2082 256 28 3.827 2.527 15.701 6.712 292 4 63 704.2 0.0705 582 11 3.915 5.055 7.150 19.484 293 4 63 754.1 0.0702 612 10 3.970 5.404 14.294 9.762 294 5 62 529.5 0.0869 610 13 4.081 6.893 29.463 2.607 295 5 62 517.0 0.0319 970 21 4.268 4.489 5.911 19.484 296 4 63 704.2 0.0705 702 11 4.299 7.150 19.484 5.055 297 5 62 517.0 0.0319 1000 21 4.333 5.911 4.489 19.484 298 4 63 704.2 0.0705 726 11 4.372 5.055 19.484 7.150 299 2 25 266.4 0.2082 364 28 4.563 2.527 6.712 15.701 300 2 164 481.8 0.1650 236 30 4.655 7.750 9.261 301 4 63 720.0 0.0851 636 13 4.817 3.575 11.927 16.885 302 5 62 517.0 0.0299 970 29 4.855 19.484 5.911 4.489 303 5 62 529.5 0.0670 1300 11 4.968 29.463 6.893 2.607 304 5 62 517.0 0.0299 1000 30 5.010 19.484 4.489 5.911 305 4 63 753.5 0.0540 966 13 5.063 10.134 29.598 2.512 306 5 62 529.5 0.0550 1300 14 5.135 2.607 6.893 29.463 307 5 62 523.1 0.0797 1190 13 5.471 26.241 7.851 2.539 308 5 62 523.1 0.0797 1340 13 5.806 7.851 2.539 26.241 309 5 62 529.5 0.0697 1420 16 6.281 6.893 2.607 29.463 [Pair 1/309] vol=124.6 ų, spg=58, dims= 3.574 3.574 9.754: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['4g'], ['2d']] [Pair 2/309] vol=249.2 ų, spg=69, dims= 5.056 9.754 5.054: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['8i'], ['4a']] WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['8f'], ['4a']] ID 1-1: * 20 4 69 Fmmm 7.72 8i 8f 4a , vol=249.2 ų 0.972, -4.355, 0.166, 0.039 7.487, 0.994, 0.103, -1.5, 10.3s [best-energy-ok] ID 2-5: * 20 4 69 Fmmm 7.72 8i 8f 4a , vol=249.2 ų 0.972, -4.355, 0.166, 0.039 7.487, 0.994, 0.103, -1.5, 2.2s Metrics: Wr=7.4868, R2=0.9942, Chi2=0.1034, score=-1.5241, accepted=True, E=-4.3551, dE=0.0000 Final refinement results: Wr=7.4868, R2=0.9942, Chi2=0.1034 Best structure saved to 0510/cifs/Match_B2Co2Sm_69.cif Accepted solution: spg=69, Wr=7.4868, R2=0.9942, Chi2=0.1034, score=-1.5241, E=-4.3551, dE=0.0000, Good fit found for spg=69, but skipping early stop because only 2 structures have been explored [Pair 3/309] vol=249.2 ų, spg=69, dims= 9.754 5.056 5.054: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['8i'], ['4a']] WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['8f'], ['4a']] ID 3-1: * 20 4 69 Fmmm 7.72 8i 8f 4a , vol=249.2 ų 0.972, -4.355, 0.166, 0.039 7.487, 0.994, 0.103, -1.5, 2.3s [best-energy-ok] ID 4-5: * 20 4 69 Fmmm 7.72 8i 8f 4a , vol=249.2 ų 0.972, -4.355, 0.166, 0.039 7.487, 0.994, 0.103, -1.5, 2.1s Metrics: Wr=7.4868, R2=0.9942, Chi2=0.1034, score=-1.5241, accepted=True, E=-4.3551, dE=0.0000 Final refinement results: Wr=7.4868, R2=0.9942, Chi2=0.1034 Best structure saved to 0510/cifs/Match_B2Co2Sm_69.cif Accepted solution: spg=69, Wr=7.4868, R2=0.9942, Chi2=0.1034, score=-1.5241, E=-4.3551, dE=0.0000, Good fit found for spg=69, but skipping early stop because only 4 structures have been explored [Pair 4/309] vol=124.6 ų, spg=59, dims= 9.754 3.574 3.574: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['4e'], ['4e'], ['2a']] [Pair 5/309] vol=124.6 ų, spg=58, dims= 9.754 3.574 3.574: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['4g'], ['2d']] ID 5-2: * 10 7 58 Pnnm 7.73 4g 4g 2d , vol=124.6 ų 0.976, -6.974, 0.003, 0.149 3.589, 0.999, 0.024, 0.1, 2.6s [best-energy-ok] ID 6-3: * 10 7 58 Pnnm 7.73 4g 4g 2d , vol=124.6 ų 0.734, -6.630, 0.139, 0.087 72.410, 0.456, 9.673, -30.2, 1.4s ID 7-4: * 10 7 58 Pnnm 7.73 4g 4g 2d , vol=124.6 ų 0.976, -6.973, 0.004, 0.081 3.598, 0.999, 0.024, 0.1, 2.2s ID 8-5: * 10 7 58 Pnnm 7.73 4g 4g 2d , vol=124.6 ų 0.683, -6.742, 0.040, 0.053 ID 9-6: * 10 7 58 Pnnm 7.73 4g 4g 2d , vol=124.6 ų 0.976, -6.974, 0.001, 0.053 3.553, 0.999, 0.023, 0.1, 2.8s [best-energy-ok] ID 10-8: * 10 7 58 Pnnm 7.73 4g 4g 2d , vol=124.6 ų 0.683, -6.742, 0.041, 0.080 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.5530, R2=0.9987, Chi2=0.0233, score=0.0722, accepted=True, E=-6.9745, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.5530, R2=0.9987, Chi2=0.0233 Best structure saved to 0510/cifs/Match_B2Co2Sm_58.cif Accepted solution: spg=58, Wr=3.5530, R2=0.9987, Chi2=0.0233, score=0.0722, E=-6.9745, dE=0.0000, Good fit found early: spg=58, R2=0.9987, Chi2=0.0233, dE_global=0.0000. Stopping search after pair 5/309 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 08.1s 2) Structure inference: 15m 38.8s Total: 29m 46.9s Best solution: spg=58, Wr=3.5530, R2=0.9987, Chi2=0.0233, score=0.0722, E=-6.9745, dE=0.0000, Return best result in spg=58. Best inferred-SG score observed: 0.0722