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CuOsPm2_225
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCuOsPm2
Crystal Systemcubic
Input SG225
Solved SG166
R20.999
Chi20.0086
Rwp/Wr3.1498
Statusaccepted
Valid Structures10
Candidates1176
Total Time10m 38.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs410
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
363 3 82 696.1 0.0005 308 14 1.847 7.041 14.043 364 4 25 242.8 0.0007 632 16 1.857 4.245 4.066 14.071 365 1 17 201.6 0.0731 22 13 1.863 3.520 8.132 7.042 366 4 25 235.9 0.0013 292 22 1.867 5.323 7.035 6.299 367 1 88 1397.0 0.0006 128 17 1.918 9.957 14.091 368 1 18 201.6 0.0731 24 13 1.946 7.042 8.132 3.520 369 1 17 211.6 0.0458 34 13 1.966 14.160 3.520 4.245 370 1 31 158.1 0.0788 28 14 1.985 8.132 4.979 3.905 371 1 31 158.1 0.0788 28 14 1.985 8.132 3.905 4.979 372 4 25 235.9 0.0013 332 22 1.990 5.323 6.299 7.035 373 1 58 201.6 0.0731 15 24 2.055 7.042 8.132 3.520 374 1 58 201.6 0.0731 15 24 2.055 8.132 7.042 3.520 375 1 18 158.1 0.0788 31 14 2.088 4.979 3.905 8.132 376 7 47 79.1 0.0822 48 18 2.103 2.489 3.905 8.132 377 7 47 79.1 0.0822 48 18 2.103 3.905 2.489 8.132 378 2 111 151.2 0.0997 30 13 2.132 3.521 12.197 379 2 164 701.9 0.0003 312 28 2.143 7.041 16.351 380 2 25 79.1 0.0822 64 18 2.429 2.489 3.905 8.132 381 1 31 158.1 0.0788 44 14 2.488 4.979 8.132 3.905 382 1 31 158.1 0.0788 44 14 2.488 4.979 3.905 8.132 383 1 31 201.6 0.0731 40 13 2.512 8.132 3.520 7.042 384 1 31 158.1 0.0788 48 14 2.599 3.905 8.132 4.979 385 1 31 158.1 0.0788 48 14 2.599 3.905 4.979 8.132 386 5 59 211.6 0.0458 61 13 2.634 14.160 4.245 3.520 387 1 31 201.6 0.0731 44 13 2.634 7.042 3.520 8.132 388 4 25 284.8 0.0011 632 20 2.735 4.979 4.066 14.071 389 1 31 211.6 0.0458 68 13 2.781 4.245 3.520 14.160 390 5 59 211.6 0.0458 71 13 2.842 4.245 14.160 3.520 391 5 59 158.1 0.0788 61 14 2.930 8.132 4.979 3.905 392 5 59 158.1 0.0788 65 14 3.024 4.979 8.132 3.905 393 5 59 201.6 0.0731 64 13 3.177 8.132 7.042 3.520 394 5 59 201.6 0.0731 65 13 3.202 7.042 8.132 3.520 395 5 59 158.1 0.0788 79 14 3.334 8.132 3.905 4.979 396 5 59 158.1 0.0788 84 14 3.438 3.905 8.132 4.979 397 1 31 201.6 0.0731 40 28 3.615 8.132 7.042 3.520 398 1 31 201.6 0.0731 44 29 3.856 7.042 8.132 3.520 399 1 31 201.6 0.0731 60 28 4.427 3.520 7.042 8.132 400 1 31 201.6 0.0731 60 29 4.503 3.520 8.132 7.042 401 5 59 158.1 0.0788 155 14 4.670 4.979 3.905 8.132 402 5 59 158.1 0.0788 156 14 4.685 3.905 4.979 8.132 403 7 123 151.2 0.0997 156 13 4.862 3.521 12.197 404 5 59 201.6 0.0731 136 28 6.666 8.132 3.520 7.042 405 5 59 201.6 0.0731 141 28 6.787 3.520 8.132 7.042 406 5 59 201.6 0.0731 155 29 7.238 7.042 3.520 8.132 407 5 59 201.6 0.0731 159 29 7.331 3.520 7.042 8.132 408 4 25 217.5 0.0798 208 19 7.364 6.301 8.132 4.245 409 4 25 217.5 0.0798 296 19 8.785 4.245 8.132 6.301 410 4 25 217.5 0.0798 368 19 9.796 6.301 4.245 8.132 [Pair 1/410] vol=348.8 ų, spg=225, dims= 7.039: 1 WP choices. WP #1: spg=225, count=1148, dof=0, n_wps=3, wyckoff=[['4b'], ['4a'], ['8c']] ID 1-1: * 16 1 225 Fm-3m 10.35 4b 4a 8c , vol=348.8 ų 0.987, -6.307, 0.000, 0.000 3.150, 0.999, 0.009, 0.2, 7.7s [best-energy-ok] Metrics: Wr=3.1498, R2=0.9990, Chi2=0.0086, score=0.2368, accepted=True, E=-6.3071, dE=0.0000 Final refinement results: Wr=3.1498, R2=0.9990, Chi2=0.0086 Best structure saved to 0510/cifs/Match_CuOsPm2_225.cif Accepted solution: spg=225, Wr=3.1498, R2=0.9990, Chi2=0.0086, score=0.2368, E=-6.3071, dE=0.0000, Good fit found for spg=225, but skipping early stop because only 1 structures have been explored [Pair 2/410] vol=348.8 ų, spg=216, dims= 7.039: 1 WP choices. WP #1: spg=216, count=2, dof=0, n_wps=4, wyckoff=[['4d'], ['4b'], ['4c', '4a']] ID 2-1: * 16 1 216 F-43m 10.35 4d 4b 4c 4a , vol=348.8 ų 0.985, -6.007, 0.026, 0.000 8.574, 0.993, 0.063, -2.0, 1.7s [Pair 3/410] vol=174.4 ų, spg=139, dims= 4.978 7.038: 2 WP choices. WP #1: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['2b'], ['4e']] ID 3-3: * 8 3 139 I4/mmm 10.35 2a 2b 4e , vol=174.4 ų 0.417, -1.285, 0.276, 0.095 ID 4-4: * 8 3 139 I4/mmm 10.35 2a 2b 4e , vol=174.4 ų 0.417, -1.285, 0.276, 0.095 WP #2: spg=139, count=8, dof=0, n_wps=3, wyckoff=[['2b'], ['2a'], ['4d']] ID 5-1: * 8 2 139 I4/mmm 10.35 2b 2a 4d , vol=174.4 ų 0.987, -6.307, 0.000, 0.000 3.191, 0.999, 0.009, 0.2, 1.9s [best-energy-ok] Metrics: Wr=3.1914, R2=0.9990, Chi2=0.0088, score=0.2201, accepted=True, E=-6.3071, dE=0.0000 Final refinement results: Wr=3.1914, R2=0.9990, Chi2=0.0088 Best structure saved to 0510/cifs/Match_CuOsPm2_139.cif Accepted solution: spg=139, Wr=3.1914, R2=0.9990, Chi2=0.0088, score=0.2201, E=-6.3071, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 5 structures have been explored [Pair 4/410] vol=261.7 ų, spg=166, dims= 4.977 12.197: 1 WP choices. WP #1: spg=166, count=317, dof=1, n_wps=3, wyckoff=[['3b'], ['3a'], ['6c']] ID 6-3: * 12 3 166 R-3m 10.35 3b 3a 6c , vol=261.7 ų 0.987, -6.307, 0.000, 0.000 3.554, 0.999, 0.011, 0.1, 2.0s [best-energy-ok] ID 7-4: * 12 3 166 R-3m 10.35 3b 3a 6c , vol=261.7 ų 0.987, -6.307, 0.000, 0.000 3.554, 0.999, 0.011, 0.1, 2.3s ID 8-5: * 12 3 166 R-3m 10.35 3b 3a 6c , vol=261.7 ų 0.987, -6.307, 0.000, 0.103 3.160, 0.999, 0.009, 0.2, 2.0s [best-energy-ok] ID 9-6: * 12 3 166 R-3m 10.35 3b 3a 6c , vol=261.7 ų 0.987, -6.307, 0.000, 0.118 3.192, 0.999, 0.009, 0.2, 1.9s ID 10-7: * 12 3 166 R-3m 10.35 3b 3a 6c , vol=261.7 ų 0.517, 6.128, 0.197, 0.053 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.1600, R2=0.9990, Chi2=0.0086, score=0.2328, accepted=True, E=-6.3068, dE=0.0004 Early stop: excellent solution found. Final refinement results: Wr=3.1600, R2=0.9990, Chi2=0.0086 Best structure saved to 0510/cifs/Match_CuOsPm2_166.cif Accepted solution: spg=166, Wr=3.1600, R2=0.9990, Chi2=0.0086, score=0.2328, E=-6.3068, dE=0.0004, Good fit found early: spg=166, R2=0.9990, Chi2=0.0086, dE_global=0.0004. Stopping search after pair 4/410 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 21.5s 2) Structure inference: 1m 17.3s Total: 10m 38.9s Best solution: spg=225, Wr=3.1498, R2=0.9990, Chi2=0.0086, score=0.2368, E=-6.3071, dE=0.0000, Return best result in spg=225. Best inferred-SG score observed: 0.2368