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HInO2_198
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaHInO2
Crystal Systemcubic
Input SG198
Solved SG205
R20.9984
Chi20.021
Rwp/Wr3.9888
Statusaccepted
Valid Structures10
Candidates982
Total Time10m 31.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs405
Refined Structures2
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
345 1 63 762.7 0.0089 204 5 2.087 15.340 15.229 3.265 346 2 107 1269.1 0.0005 400 18 2.140 10.824 10.832 347 2 20 327.1 0.0105 140 19 2.202 6.251 4.844 10.803 348 10 63 270.4 0.0132 172 16 2.247 10.808 3.265 7.664 349 8 63 240.5 0.0155 183 16 2.332 2.894 7.673 10.830 350 3 36 481.7 0.0041 460 10 2.472 5.416 17.656 5.037 351 3 36 481.7 0.0041 460 10 2.472 5.416 5.037 17.656 352 3 36 481.7 0.0041 460 10 2.472 5.037 5.416 17.656 353 3 36 481.7 0.0041 460 10 2.472 5.037 17.656 5.416 354 1 63 762.7 0.0089 300 5 2.531 3.265 15.340 15.229 355 1 166 736.8 0.0299 68 10 2.600 10.821 7.266 356 1 146 303.9 0.1166 128 4 2.662 3.634 26.570 357 5 20 270.4 0.0132 245 16 2.682 3.265 10.808 7.664 358 1 86 585.0 0.0040 192 26 2.729 9.394 6.628 359 1 92 585.0 0.0040 186 27 2.735 9.394 6.628 360 2 88 1374.6 0.0013 312 17 2.742 18.748 3.911 361 2 107 1269.1 0.0007 588 15 2.750 7.659 21.633 362 2 194 303.9 0.0948 110 8 3.047 3.634 26.570 363 5 36 270.4 0.0132 320 16 3.065 10.808 3.265 7.664 364 2 107 1374.6 0.0013 390 17 3.066 18.748 3.911 365 3 36 327.1 0.0105 304 17 3.078 6.251 4.844 10.803 366 2 182 303.9 0.0948 122 8 3.209 3.634 26.570 367 3 36 327.1 0.0105 336 17 3.236 4.844 6.251 10.803 368 1 161 736.8 0.0299 108 10 3.277 10.821 7.266 369 1 148 736.8 0.0299 108 10 3.277 10.821 7.266 370 10 63 270.4 0.0132 368 16 3.287 3.265 10.808 7.664 371 3 167 736.8 0.0299 111 10 3.322 10.821 7.266 372 1 160 303.9 0.1166 214 4 3.442 3.634 26.570 373 2 96 585.0 0.0040 324 27 3.610 9.394 6.628 374 5 36 270.4 0.0132 474 16 3.730 3.265 10.808 7.664 375 2 88 1188.5 0.0073 312 11 4.210 18.788 3.367 376 1 166 848.7 0.0627 84 12 4.534 8.415 13.839 377 2 107 1188.5 0.0073 390 11 4.707 18.788 3.367 378 2 185 303.9 0.0948 278 8 4.844 3.634 26.570 379 2 88 1250.3 0.0091 264 15 5.002 13.285 7.084 380 1 86 751.3 0.0136 264 19 5.090 15.340 3.192 381 1 92 751.3 0.0108 261 24 5.165 15.340 3.192 382 3 167 848.7 0.0627 111 12 5.212 8.415 13.839 383 2 88 1344.2 0.0112 288 12 5.301 7.659 22.913 384 1 161 848.7 0.0627 116 12 5.328 8.415 13.839 385 1 148 848.7 0.0627 116 12 5.328 8.415 13.839 386 9 166 303.9 0.1166 561 4 5.573 3.634 26.570 387 2 107 1250.3 0.0091 388 15 6.064 13.285 7.084 388 2 164 454.3 0.0433 184 27 6.215 7.692 8.866 389 2 88 1149.0 0.0347 232 11 6.650 10.832 9.793 390 2 96 751.3 0.0108 456 24 6.827 15.340 3.192 391 2 135 560.7 0.0911 168 16 6.918 12.102 3.828 392 1 86 497.6 0.1452 112 19 6.956 13.264 2.828 393 1 92 497.6 0.1396 112 24 7.655 13.264 2.828 394 2 107 1344.2 0.0111 610 15 8.548 7.659 22.913 395 2 113 560.7 0.0911 204 21 8.672 12.102 3.828 396 1 96 497.6 0.1396 164 24 9.263 13.264 2.828 397 2 88 1224.8 0.0442 256 17 9.723 9.252 14.309 398 2 88 1411.7 0.0375 272 16 9.797 14.505 6.710 399 1 76 560.7 0.0912 216 28 10.251 12.102 3.828 400 1 76 497.6 0.1396 224 24 10.826 13.264 2.828 401 2 107 1157.6 0.0448 370 16 11.108 12.502 7.406 402 2 107 1411.7 0.0375 384 16 11.640 14.505 6.710 403 2 92 560.7 0.0912 321 26 12.058 12.102 3.828 404 2 96 560.7 0.0912 372 26 12.980 12.102 3.828 405 2 107 1224.8 0.0442 470 17 13.174 9.252 14.309 [Pair 1/405] vol=79.4 ų, spg=53, dims= 5.416 3.827 3.829: 1 WP choices. WP #1: spg=53, count=1, dof=1, n_wps=3, wyckoff=[['2d'], ['2b'], ['4g']] ID 1-1: * 8 4 53 Pmna 6.19 2d 2b 4g , vol=79.4 ų 0.656, -4.258, 0.182, 0.067 ID 2-3: * 8 4 53 Pmna 6.19 2d 2b 4g , vol=79.4 ų 0.656, -4.258, 0.182, 0.067 [Pair 2/405] vol=79.4 ų, spg=53, dims= 3.829 3.827 5.416: 1 WP choices. WP #1: spg=53, count=1, dof=1, n_wps=3, wyckoff=[['2d'], ['2b'], ['4g']] ID 3-1: * 8 4 53 Pmna 6.19 2d 2b 4g , vol=79.4 ų 0.674, -3.764, 0.088, 0.155 ID 4-3: * 8 4 53 Pmna 6.19 2d 2b 4g , vol=79.4 ų 0.674, -3.764, 0.088, 0.155 [Pair 3/405] vol=158.7 ų, spg=205, dims= 5.414: 1 WP choices. WP #1: spg=205, count=1, dof=1, n_wps=3, wyckoff=[['4a'], ['4b'], ['8c']] ID 5-3: * 16 2 205 Pa-3 6.19 4a 4b 8c , vol=158.7 ų 0.985, -5.359, 0.011, 0.050 3.989, 0.998, 0.021, -0.1, 8.9s [best-energy-ok] ID 6-4: * 16 2 205 Pa-3 6.19 4a 4b 8c , vol=158.7 ų 0.985, -5.359, 0.011, 0.050 3.989, 0.998, 0.021, -0.1, 1.7s Metrics: Wr=3.9888, R2=0.9984, Chi2=0.0210, score=-0.1022, accepted=True, E=-5.3590, dE=0.0000 Final refinement results: Wr=3.9888, R2=0.9984, Chi2=0.0210 Best structure saved to 0510/cifs/Match_HInO2_205.cif Accepted solution: spg=205, Wr=3.9888, R2=0.9984, Chi2=0.0210, score=-0.1022, E=-5.3590, dE=0.0000, Good fit found for spg=205, but skipping early stop because only 6 structures have been explored [Pair 4/405] vol=79.4 ų, spg=53, dims= 3.829 5.416 3.827: 1 WP choices. WP #1: spg=53, count=1, dof=1, n_wps=3, wyckoff=[['2d'], ['2b'], ['4g']] ID 7-1: * 8 4 53 Pmna 6.19 2d 2b 4g , vol=79.4 ų 0.378, -3.465, 0.218, 0.026 ID 8-3: * 8 4 53 Pmna 6.19 2d 2b 4g , vol=79.4 ų 0.378, -3.465, 0.217, 0.021 ID 9-4: * 8 4 53 Pmna 6.19 2d 2b 4g , vol=79.4 ų 0.378, -3.465, 0.217, 0.021 ID 10-5: * 8 4 53 Pmna 6.19 2d 2b 4g , vol=79.4 ų 0.378, -3.465, 0.218, 0.026 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: 9m 18.1s 2) Structure inference: 1m 13.0s Total: 10m 31.1s Best solution: spg=205, Wr=3.9888, R2=0.9984, Chi2=0.0210, score=-0.1022, E=-5.3590, dE=0.0000, Return best result in spg=205. Best inferred-SG score observed: -0.1022