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AsFe2_129
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAsFe2
Crystal Systemtetragonal
Input SG129
Solved SG129
R20.9983
Chi20.0228
Rwp/Wr4.0229
Statusaccepted
Valid Structures11
Candidates417
Total Time23m 58.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs319
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
255 1 193 1003.9 0.0177 103 30 2.293 13.426 6.431 256 1 187 626.7 0.0244 152 26 2.337 11.616 5.363 257 2 58 505.4 0.0367 194 18 2.339 6.215 4.942 16.454 258 2 58 505.4 0.0367 194 18 2.339 4.942 6.215 16.454 259 1 124 838.2 0.0448 106 18 2.413 11.628 6.200 260 1 82 832.4 0.0377 196 11 2.425 8.193 12.400 261 1 24 944.1 0.0107 249 22 2.431 5.540 11.628 14.657 262 1 192 851.9 0.0673 84 20 2.678 11.576 7.342 263 1 66 883.1 0.0967 91 13 2.679 10.364 7.329 11.628 264 1 66 883.1 0.0967 91 13 2.679 11.628 7.329 10.364 265 2 125 638.1 0.0584 132 19 2.680 8.222 9.439 266 1 131 638.1 0.0558 102 26 2.687 8.222 9.439 267 1 66 883.1 0.0967 94 13 2.723 11.628 10.364 7.329 268 1 66 883.1 0.0967 94 13 2.723 7.329 10.364 11.628 269 1 66 883.1 0.0967 95 13 2.737 10.364 11.628 7.329 270 1 66 883.1 0.0967 95 13 2.737 7.329 11.628 10.364 271 1 193 851.9 0.0673 91 20 2.787 11.576 7.342 272 2 58 505.4 0.0367 284 18 2.830 4.942 16.454 6.215 273 2 58 505.4 0.0367 284 18 2.830 16.454 4.942 6.215 274 1 131 779.3 0.0558 114 21 2.834 8.222 11.528 275 2 62 433.8 0.0353 222 29 2.870 6.200 9.548 7.329 276 2 62 505.4 0.0405 198 25 2.877 4.942 16.454 6.215 277 1 131 785.5 0.0676 96 22 2.883 11.628 5.810 278 1 55 593.2 0.0301 234 23 2.892 8.164 24.845 2.925 279 1 55 593.2 0.0301 234 23 2.892 24.845 8.164 2.925 280 1 24 805.3 0.0304 220 18 2.917 7.315 9.467 11.628 281 2 58 505.4 0.0367 302 18 2.918 6.215 16.454 4.942 282 2 58 505.4 0.0367 302 18 2.918 16.454 6.215 4.942 283 1 129 838.2 0.0330 129 29 2.961 11.628 6.200 284 2 62 505.4 0.0367 318 18 2.995 4.942 6.215 16.454 285 1 51 593.2 0.0257 248 28 3.071 24.845 2.925 8.164 286 1 180 1003.9 0.0177 186 30 3.081 13.426 6.431 287 1 51 593.2 0.0354 182 30 3.093 2.925 24.845 8.164 288 2 62 505.4 0.0367 342 18 3.106 6.215 4.942 16.454 289 1 43 1020.7 0.0904 148 10 3.170 23.255 9.452 4.644 290 1 43 1020.7 0.0904 148 10 3.170 9.452 23.255 4.644 291 1 43 1020.7 0.0904 153 10 3.223 4.644 23.255 9.452 292 1 43 1020.7 0.0904 153 10 3.223 23.255 4.644 9.452 293 2 125 640.0 0.0484 148 29 3.227 11.628 4.733 294 1 85 638.1 0.0558 150 26 3.258 8.222 9.439 295 1 114 638.1 0.0558 150 26 3.258 8.222 9.439 296 3 58 433.9 0.0616 296 18 3.294 6.200 7.329 9.548 297 3 58 433.9 0.0616 296 18 3.294 7.329 6.200 9.548 298 1 85 640.0 0.0484 156 29 3.313 11.628 4.733 299 2 51 432.7 0.0985 196 19 3.314 6.200 9.485 7.358 300 2 51 432.7 0.0985 196 19 3.314 9.485 6.200 7.358 301 1 43 1020.7 0.0904 167 10 3.368 4.644 9.452 23.255 302 1 43 1020.7 0.0904 167 10 3.368 9.452 4.644 23.255 303 2 62 505.4 0.0265 342 28 3.370 16.454 4.942 6.215 304 2 62 507.9 0.0372 261 28 3.380 7.348 7.271 9.506 305 1 51 593.2 0.0300 280 27 3.412 8.164 2.925 24.845 306 1 62 593.2 0.0346 312 22 3.455 2.925 8.164 24.845 307 3 58 433.9 0.0616 328 18 3.467 9.548 6.200 7.329 308 3 58 433.9 0.0616 328 18 3.467 6.200 9.548 7.329 309 1 51 593.2 0.0300 262 30 3.473 2.925 8.164 24.845 310 2 62 507.9 0.0367 261 30 3.474 9.506 7.271 7.348 311 3 58 433.9 0.0616 344 18 3.551 9.548 7.329 6.200 312 3 58 433.9 0.0616 344 18 3.551 7.329 9.548 6.200 313 1 62 593.2 0.0257 384 25 3.619 24.845 2.925 8.164 314 1 24 816.4 0.0432 231 20 3.641 7.868 16.736 6.200 315 1 24 971.5 0.0306 251 22 3.776 6.211 16.520 9.468 316 2 62 432.7 0.0985 258 19 3.802 9.485 6.200 7.358 317 1 62 593.2 0.0398 384 23 4.139 8.164 2.925 24.845 318 1 180 851.9 0.0673 167 26 4.281 11.576 7.342 319 1 180 947.2 0.0708 169 28 4.805 7.936 17.367 [Pair 1/319] vol=78.0 ų, spg=123, dims= 3.664 5.810: 2 WP choices. WP #1: spg=123, count=1, dof=3, n_wps=3, wyckoff=[['2h'], ['2g', '2g']] WP #2: spg=123, count=1, dof=2, n_wps=4, wyckoff=[['2h'], ['2g', '1c', '1b']] [Pair 2/319] vol=78.0 ų, spg=129, dims= 3.664 5.810: 2 WP choices. WP #1: spg=129, count=2, dof=3, n_wps=3, wyckoff=[['2c'], ['2c', '2c']] ID 1-2: * 6 5 129 P4/nmm 7.95 2c 2c 2c , vol=78.0 ų 0.344, -5.760, 0.237, 0.069 ID 2-3: * 6 5 129 P4/nmm 7.95 2c 2c 2c , vol=78.0 ų 0.345, -5.759, 0.237, 0.079 ID 3-7: * 6 5 129 P4/nmm 7.95 2c 2c 2c , vol=78.0 ų 0.345, -5.841, 0.230, 0.075 WP #2: spg=129, count=70, dof=2, n_wps=3, wyckoff=[['2c'], ['2c', '2a']] ID 4-1: * 6 4 129 P4/nmm 7.95 2c 2c 2a , vol=78.0 ų 0.969, -7.269, 0.002, 0.389 4.053, 0.998, 0.023, -0.1, 10.1s [best-energy-ok] ID 5-2: * 6 4 129 P4/nmm 7.95 2c 2c 2a , vol=78.0 ų 0.966, -7.272, 0.002, 0.084 4.049, 0.998, 0.023, -0.1, 2.0s [best-energy-ok] ID 6-3: * 6 4 129 P4/nmm 7.95 2c 2c 2a , vol=78.0 ų 0.966, -7.272, 0.001, 0.075 4.043, 0.998, 0.023, -0.1, 1.9s [best-energy-ok] ID 7-5: * 6 4 129 P4/nmm 7.95 2c 2c 2a , vol=78.0 ų 0.960, -7.267, 0.005, 0.352 4.038, 0.998, 0.023, -0.1, 1.6s [best-energy-ok] ID 8-6: * 6 4 129 P4/nmm 7.95 2c 2c 2a , vol=78.0 ų 0.964, -7.272, 0.002, 0.104 4.023, 0.998, 0.023, -0.1, 1.5s [best-energy-ok] ID 9-7: * 6 4 129 P4/nmm 7.95 2c 2c 2a , vol=78.0 ų 0.961, -7.268, 0.005, 0.316 4.040, 0.998, 0.023, -0.1, 1.5s ID 10-8: * 6 4 129 P4/nmm 7.95 2c 2c 2a , vol=78.0 ų 0.965, -7.272, 0.000, 0.090 4.150, 0.998, 0.024, -0.2, 1.7s ID 11-9: * 6 4 129 P4/nmm 7.95 2c 2c 2a , vol=78.0 ų 0.966, -7.272, 0.002, 0.061 4.145, 0.998, 0.024, -0.2, 1.8s Metrics: Wr=4.0229, R2=0.9983, Chi2=0.0228, score=-0.1163, accepted=True, E=-7.2718, dE=0.0007 Early stop: excellent solution found. Final refinement results: Wr=4.0229, R2=0.9983, Chi2=0.0228 Best structure saved to 0510/cifs/Match_AsFe2_129.cif Accepted solution: spg=129, Wr=4.0229, R2=0.9983, Chi2=0.0228, score=-0.1163, E=-7.2718, dE=0.0007, Good fit found early: spg=129, R2=0.9983, Chi2=0.0228, dE_global=0.0007. Stopping search after pair 2/319 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 20.2s 2) Structure inference: 15m 38.1s Total: 23m 58.3s Best solution: spg=129, Wr=4.0229, R2=0.9983, Chi2=0.0228, score=-0.1163, E=-7.2718, dE=0.0007, Return best result in spg=129. Best inferred-SG score observed: -0.1163