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AgF2Li_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAgF2Li
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9956
Chi20.0495
Rwp/Wr6.3813
Statusaccepted
Valid Structures10
Candidates1074
Total Time16m 16.0s
Search Details
Phase 1 SGs89
Phase 2 Pairs460
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
398 4 62 930.4 0.0295 1218 11 2.724 15.907 3.086 18.951 399 4 65 862.8 0.0728 354 21 2.751 13.331 5.312 12.184 400 4 65 613.9 0.0800 510 19 2.758 5.271 4.779 24.368 401 4 55 787.3 0.0258 1096 17 2.760 2.711 23.839 12.184 402 4 55 787.3 0.0258 1096 17 2.760 23.839 2.711 12.184 403 4 65 613.9 0.0800 516 19 2.774 4.779 5.271 24.368 404 4 65 777.5 0.0609 432 23 2.804 8.034 5.295 18.276 405 3 15 1090.4 0.0443 1080 8 2.832 34.154 12.184 2.899 64.660 406 4 62 787.3 0.0212 1280 18 2.832 23.839 2.711 12.184 407 4 62 758.9 0.0179 1208 23 2.842 12.041 2.974 21.188 408 4 65 777.5 0.0609 450 23 2.862 5.295 8.034 18.276 409 4 62 786.0 0.0179 1244 22 2.868 16.446 2.635 18.140 410 4 55 613.9 0.0800 552 19 2.869 4.779 5.271 24.368 411 4 55 613.9 0.0800 552 19 2.869 5.271 4.779 24.368 412 7 62 520.8 0.0507 993 18 2.877 12.184 15.930 2.683 413 4 65 862.8 0.0728 402 21 2.931 5.312 13.331 12.184 414 4 62 933.7 0.0256 1388 13 2.975 25.118 2.668 13.933 415 4 62 774.2 0.0235 1280 19 3.004 21.233 2.451 14.877 416 4 55 787.3 0.0214 1416 19 3.067 12.184 23.839 2.711 417 4 55 787.3 0.0214 1416 19 3.067 23.839 12.184 2.711 418 4 62 786.0 0.0220 1244 22 3.120 18.140 2.635 16.446 419 4 62 696.6 0.0577 624 23 3.123 7.670 12.184 7.454 420 4 55 861.4 0.0430 736 20 3.136 8.313 8.504 12.184 421 4 55 933.7 0.0262 1184 17 3.145 2.668 25.118 13.933 422 4 55 933.7 0.0262 1184 17 3.145 25.118 2.668 13.933 423 4 55 774.2 0.0240 1416 19 3.185 14.877 21.233 2.451 424 4 55 774.2 0.0240 1416 19 3.185 21.233 14.877 2.451 425 4 55 672.0 0.0745 776 17 3.280 7.088 11.919 7.954 426 4 55 672.0 0.0745 776 17 3.280 11.919 7.088 7.954 427 4 62 938.6 0.0275 1308 16 3.283 2.467 12.184 31.222 428 4 55 933.7 0.0178 1536 20 3.314 13.933 25.118 2.668 429 4 55 933.7 0.0178 1536 20 3.314 25.118 13.933 2.668 430 4 55 782.9 0.0473 800 21 3.315 12.184 6.179 10.400 431 4 55 782.9 0.0473 800 21 3.315 6.179 12.184 10.400 432 4 55 798.5 0.0260 1336 20 3.324 16.561 17.989 2.680 433 4 55 798.5 0.0260 1336 20 3.324 17.989 16.561 2.680 434 4 62 696.6 0.0577 754 23 3.433 12.184 7.670 7.454 435 4 55 777.5 0.0609 664 23 3.477 5.295 8.034 18.276 436 4 55 777.5 0.0609 664 23 3.477 8.034 5.295 18.276 437 4 62 883.4 0.0511 742 21 3.497 5.196 13.955 12.184 438 4 62 883.4 0.0511 768 21 3.558 5.196 12.184 13.955 439 7 62 520.8 0.0748 1125 18 3.578 15.930 12.184 2.683 440 4 62 631.2 0.0542 1172 19 3.626 20.850 2.485 12.184 441 4 62 688.4 0.0759 700 23 3.669 12.184 16.062 3.517 442 5 57 613.9 0.0800 945 19 3.754 24.368 4.779 5.271 443 5 57 613.9 0.0800 966 19 3.795 24.368 5.271 4.779 444 4 62 688.4 0.0814 700 25 3.926 3.517 16.062 12.184 445 4 62 883.4 0.0511 950 21 3.957 12.184 5.196 13.955 446 4 62 883.4 0.0511 950 21 3.957 13.955 5.196 12.184 447 4 62 688.4 0.0715 804 25 3.996 16.062 12.184 3.517 448 4 55 688.4 0.0866 728 25 4.104 12.184 3.517 16.062 449 4 55 688.4 0.0866 728 25 4.104 3.517 12.184 16.062 450 4 55 883.4 0.0511 1040 21 4.141 12.184 13.955 5.196 451 4 55 883.4 0.0511 1040 21 4.141 13.955 12.184 5.196 452 4 62 688.4 0.0713 804 27 4.141 3.517 12.184 16.062 453 4 55 862.8 0.0728 816 21 4.176 5.312 13.331 12.184 454 4 55 862.8 0.0728 816 21 4.176 13.331 5.312 12.184 455 4 55 688.4 0.0696 856 27 4.233 16.062 3.517 12.184 456 4 55 688.4 0.0696 856 27 4.233 3.517 16.062 12.184 457 4 62 688.4 0.0670 1038 27 4.591 12.184 3.517 16.062 458 4 62 688.4 0.0677 1038 27 4.609 16.062 3.517 12.184 459 4 55 688.4 0.1273 1144 18 5.131 12.184 16.062 3.517 460 4 55 688.4 0.1273 1144 18 5.131 16.062 12.184 3.517 [Pair 1/460] vol=97.9 ų, spg=12, dims= 5.242 3.065 6.093 88.890: 4 WP choices. WP #1: spg=12, count=3, dof=2, n_wps=3, wyckoff=[['2d'], ['4i'], ['2b']] ID 1-1: * 8 6 12 C2/m 5.18 2d 4i 2b , vol=97.9 ų 0.933, -4.043, 0.012, 0.217 10.640, 0.988, 0.138, -2.8, 13.9s [best-energy-ok] ID 2-2: * 8 6 12 C2/m 5.18 2d 4i 2b , vol=97.9 ų 0.931, -4.047, 0.009, 0.105 9.058, 0.991, 0.100, -2.2, 4.6s [best-energy-ok] ID 3-6: * 8 6 12 C2/m 5.18 2d 4i 2b , vol=97.9 ų 0.932, -4.043, 0.008, 0.168 24.804, 0.933, 0.747, -8.7, 3.4s ID 4-7: * 8 6 12 C2/m 5.18 2d 4i 2b , vol=97.9 ų 0.934, -4.040, 0.009, 0.210 6.430, 0.996, 0.050, -1.1, 17.6s [best-energy-ok] ID 5-8: * 8 6 12 C2/m 5.18 2d 4i 2b , vol=97.9 ų 0.932, -4.047, 0.012, 0.112 6.438, 0.996, 0.050, -1.1, 18.1s ID 6-9: * 8 6 12 C2/m 5.18 2d 4i 2b , vol=97.9 ų 0.875, -2.566, 0.239, 0.023 50.679, 0.722, 3.120, -19.8, 3.8s ID 7-10: * 8 6 12 C2/m 5.18 2d 4i 2b , vol=97.9 ų 0.934, -4.041, 0.013, 0.285 6.381, 0.996, 0.049, -1.1, 18.4s [best-energy-ok] ID 8-11: * 8 6 12 C2/m 5.18 2d 4i 2b , vol=97.9 ų 0.935, -3.950, 0.014, 0.056 6.382, 0.996, 0.049, -1.1, 4.5s Metrics: Wr=6.3813, R2=0.9956, Chi2=0.0495, score=-1.0690, accepted=True, E=-4.0408, dE=0.0060 Final refinement results: Wr=6.3813, R2=0.9956, Chi2=0.0495 Best structure saved to 0518/cifs/Match_AgF2Li_12.cif Accepted solution: spg=12, Wr=6.3813, R2=0.9956, Chi2=0.0495, score=-1.0690, E=-4.0408, dE=0.0060, Good fit found for spg=12, but skipping early stop because only 8 structures have been explored WP #2: spg=12, count=4, dof=2, n_wps=3, wyckoff=[['2b'], ['4i'], ['2a']] Accepted solution: spg=12, Wr=6.3813, R2=0.9956, Chi2=0.0495, score=-1.0690, E=-4.0408, dE=0.0060, Good fit found for spg=12, but skipping early stop because only 8 structures have been explored WP #3: spg=12, count=13, dof=2, n_wps=3, wyckoff=[['2d'], ['4i'], ['2a']] ID 9-1: * 8 6 12 C2/m 5.18 2d 4i 2a , vol=97.9 ų 0.945, -4.081, 0.003, 0.062 6.580, 0.995, 0.053, -1.1, 2.9s [best-energy-ok] ID 10-2: * 8 6 12 C2/m 5.18 2d 4i 2a , vol=97.9 ų 0.945, -4.081, 0.003, 0.101 6.677, 0.995, 0.054, -1.2, 3.0s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=6.5800, R2=0.9953, Chi2=0.0526, score=-1.1495, accepted=True, E=-4.0814, dE=0.0000 Early stop: excellent solution found. Accepted solution: spg=12, Wr=6.3813, R2=0.9956, Chi2=0.0495, score=-1.0690, E=-4.0408, dE=0.0060, Good fit found early: spg=12, R2=0.9956, Chi2=0.0495, dE_global=0.0060. Stopping search after pair 1/460 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 03.5s 2) Structure inference: 3m 12.6s Total: 16m 16.0s Best solution: spg=12, Wr=6.3813, R2=0.9956, Chi2=0.0495, score=-1.0690, E=-4.0408, dE=0.0406, Return best result in spg=12. Best inferred-SG score observed: -1.0690