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CsO2_58
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCsO2
Crystal Systemorthorhombic
Input SG58
Solved SG58
R20.9956
Chi20.0965
Rwp/Wr6.4978
Statusaccepted
Valid Structures10
Candidates726
Total Time7m 24.6s
Search Details
Phase 1 SGs157
Phase 2 Pairs463
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
413 1 96 1363.1 0.0354 140 30 3.186 12.386 8.885 414 1 92 1363.1 0.0354 140 30 3.186 12.386 8.885 415 1 192 1272.4 0.1061 75 25 3.201 8.700 19.410 416 1 35 1495.2 0.0415 282 12 3.268 6.880 13.713 15.848 417 1 35 1495.2 0.0415 282 12 3.268 13.713 6.880 15.848 418 1 96 1287.6 0.0354 169 29 3.345 17.541 4.185 419 1 92 1287.6 0.0354 169 29 3.345 17.541 4.185 420 1 129 1462.7 0.0354 161 27 3.363 14.136 7.319 421 1 194 1266.9 0.1439 76 22 3.416 24.208 2.496 422 3 64 1495.2 0.0415 331 12 3.541 15.848 6.880 13.713 423 3 64 1495.2 0.0415 333 12 3.551 13.713 6.880 15.848 424 1 62 1495.2 0.0415 336 12 3.567 13.713 6.880 15.848 425 1 62 1495.2 0.0415 336 12 3.567 15.848 6.880 13.713 426 3 64 1495.2 0.0415 338 12 3.578 15.848 13.713 6.880 427 1 193 1272.4 0.1061 94 25 3.583 8.700 19.410 428 3 64 1495.2 0.0415 342 12 3.599 13.713 15.848 6.880 429 3 64 1495.2 0.0415 347 12 3.625 6.880 13.713 15.848 430 2 186 566.3 0.0974 201 29 3.629 7.927 10.405 431 3 64 1495.2 0.0415 349 12 3.636 6.880 15.848 13.713 432 1 162 1272.4 0.1061 86 29 3.682 8.700 19.410 433 1 180 1465.6 0.0323 211 27 3.718 8.409 23.934 434 1 189 1272.4 0.1061 88 29 3.724 8.700 19.410 435 1 85 1462.7 0.0354 210 27 3.840 14.136 7.319 436 5 63 1464.3 0.0303 661 11 4.198 11.988 8.401 14.539 437 5 63 1464.3 0.0303 685 11 4.273 14.539 8.401 11.988 438 5 63 1464.3 0.0303 691 11 4.292 8.401 11.988 14.539 439 1 186 1324.5 0.0231 432 26 4.337 7.944 24.231 440 1 181 1266.9 0.1439 124 22 4.363 24.208 2.496 441 1 185 1272.4 0.1061 143 25 4.419 8.700 19.410 442 1 129 1287.6 0.0832 173 25 4.436 17.541 4.185 443 5 63 1464.3 0.0303 739 11 4.438 14.539 11.988 8.401 444 5 63 1464.3 0.0303 745 11 4.456 8.401 14.539 11.988 445 5 63 1464.3 0.0303 769 11 4.528 11.988 14.539 8.401 446 1 185 1266.9 0.1439 154 19 4.534 24.208 2.496 447 2 177 1272.4 0.1061 134 29 4.595 8.700 19.410 448 2 163 1272.4 0.1061 137 29 4.647 8.700 19.410 449 1 192 1266.9 0.1439 170 19 4.764 24.208 2.496 450 4 164 566.3 0.0974 350 29 4.788 7.927 10.405 451 1 193 1266.9 0.1439 172 19 4.792 24.208 2.496 452 5 63 1495.2 0.0415 654 12 4.977 13.713 6.880 15.848 453 5 63 1495.2 0.0415 670 12 5.037 15.848 6.880 13.713 454 1 85 1287.6 0.0832 228 25 5.093 17.541 4.185 455 3 186 794.7 0.0584 525 24 5.168 7.944 14.539 456 1 187 1272.4 0.1061 172 29 5.206 8.700 19.410 457 5 63 1495.2 0.0415 724 12 5.237 6.880 13.713 15.848 458 5 63 1495.2 0.0415 760 12 5.365 6.880 15.848 13.713 459 5 63 1495.2 0.0415 796 12 5.491 15.848 13.713 6.880 460 5 63 1495.2 0.0415 816 12 5.559 13.713 15.848 6.880 461 1 180 1266.9 0.1439 298 22 6.764 24.208 2.496 462 1 186 1272.4 0.1061 342 29 7.342 8.700 19.410 463 7 156 566.3 0.0974 1200 29 8.866 7.927 10.405 [Pair 1/463] vol=162.3 ų, spg=71, dims= 6.858 4.880 4.851: 2 WP choices. WP #1: spg=71, count=1, dof=1, n_wps=2, wyckoff=[['2d'], ['4i']] WP #2: spg=71, count=1, dof=1, n_wps=2, wyckoff=[['2b'], ['4j']] ID 1-3: * 6 4 71 Immm 3.37 2b 4j , vol=162.3 ų 0.886, -1.712, 0.236, 0.055 34.655, 0.875, 2.744, -13.1, 17.9s [best-energy-ok] ID 2-4: * 6 4 71 Immm 3.37 2b 4j , vol=162.3 ų 0.886, -1.712, 0.236, 0.055 34.655, 0.875, 2.744, -13.1, 11.5s Metrics: Wr=34.6546, R2=0.8746, Chi2=2.7439, score=-13.0988, accepted=False, E=-1.7121, dE=0.0000 Final refinement results: Wr=34.6546, R2=0.8746, Chi2=2.7439 Best structure saved to 0510/cifs/Match_CsO2_71.cif [Pair 2/463] vol=162.3 ų, spg=71, dims= 4.880 6.858 4.851: 2 WP choices. WP #1: spg=71, count=1, dof=1, n_wps=2, wyckoff=[['2d'], ['4i']] WP #2: spg=71, count=1, dof=1, n_wps=2, wyckoff=[['2b'], ['4j']] ID 3-3: * 6 4 71 Immm 3.37 2b 4j , vol=162.3 ų 0.886, -1.712, 0.236, 0.055 34.655, 0.875, 2.744, -13.1, 12.0s [best-energy-ok] ID 4-4: * 6 4 71 Immm 3.37 2b 4j , vol=162.3 ų 0.886, -1.712, 0.236, 0.055 34.655, 0.875, 2.744, -13.1, 11.6s Metrics: Wr=34.6546, R2=0.8746, Chi2=2.7439, score=-13.0988, accepted=False, E=-1.7121, dE=0.0000 Final refinement results: Wr=34.6546, R2=0.8746, Chi2=2.7439 Best structure saved to 0510/cifs/Match_CsO2_71.cif [Pair 3/463] vol=162.3 ų, spg=58, dims= 4.851 4.880 6.858: 1 WP choices. WP #1: spg=58, count=1, dof=2, n_wps=2, wyckoff=[['2d'], ['4g']] ID 5-3: * 6 5 58 Pnnm 3.37 2d 4g , vol=162.3 ų 0.987, -4.441, 0.002, 0.008 6.498, 0.996, 0.096, -1.1, 2.8s [best-energy-ok] ID 6-4: * 6 5 58 Pnnm 3.37 2d 4g , vol=162.3 ų 0.987, -4.441, 0.002, 0.008 6.498, 0.996, 0.096, -1.1, 2.7s ID 7-5: * 6 5 58 Pnnm 3.37 2d 4g , vol=162.3 ų 0.887, -1.818, 0.226, 0.039 33.413, 0.883, 2.551, -12.6, 3.8s ID 8-7: * 6 5 58 Pnnm 3.37 2d 4g , vol=162.3 ų 0.886, -1.712, 0.236, 0.055 34.655, 0.875, 2.744, -13.1, 11.7s Metrics: Wr=6.4978, R2=0.9956, Chi2=0.0965, score=-1.1250, accepted=True, E=-4.4408, dE=0.0000 Final refinement results: Wr=6.4978, R2=0.9956, Chi2=0.0965 Best structure saved to 0510/cifs/Match_CsO2_58.cif Accepted solution: spg=58, Wr=6.4978, R2=0.9956, Chi2=0.0965, score=-1.1250, E=-4.4408, dE=0.0000, Good fit found for spg=58, but skipping early stop because only 8 structures have been explored [Pair 4/463] vol=162.3 ų, spg=58, dims= 6.858 4.880 4.851: 1 WP choices. WP #1: spg=58, count=1, dof=2, n_wps=2, wyckoff=[['2d'], ['4g']] ID 9-3: * 6 5 58 Pnnm 3.37 2d 4g , vol=162.3 ų 0.888, -3.137, 0.002, 0.052 32.923, 0.887, 2.477, -12.3, 15.5s ID 10-4: * 6 5 58 Pnnm 3.37 2d 4g , vol=162.3 ų 0.932, -3.147, 0.012, 0.247 17.479, 0.968, 0.698, -5.7, 7.3s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 49.6s 2) Structure inference: 2m 35.0s Total: 7m 24.6s Best solution: spg=58, Wr=6.4978, R2=0.9956, Chi2=0.0965, score=-1.1250, E=-4.4408, dE=0.0000, Return best result in spg=58. Best inferred-SG score observed: -1.1250