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Ag2Br3_167
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAg2Br3
Crystal Systemtrigonal
Input SG167
Solved SG167
R20.999
Chi20.0204
Rwp/Wr3.1396
Statusaccepted
Valid Structures17
Candidates592
Total Time16m 22.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs437
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
374 2 62 948.8 0.0162 473 18 0.957 7.030 5.251 25.705 375 2 62 1497.0 0.0085 418 22 0.961 16.254 8.287 11.114 376 2 62 1497.0 0.0085 418 22 0.961 11.114 8.287 16.254 377 1 36 1496.1 0.0178 260 20 0.971 10.287 19.257 7.552 378 1 60 1342.4 0.0238 156 30 0.972 8.326 12.324 13.082 379 1 39 1491.6 0.0305 180 19 0.976 15.092 9.956 9.927 380 2 62 1226.8 0.0104 345 29 0.978 4.060 27.195 11.113 381 2 62 1208.2 0.0086 519 23 0.987 21.638 3.515 15.886 382 1 36 1072.6 0.0429 180 21 0.996 12.098 10.287 8.619 383 2 62 1208.2 0.0089 519 23 0.997 15.886 3.515 21.638 384 2 62 1291.6 0.0071 455 30 1.004 7.546 7.376 23.205 385 2 62 1291.6 0.0072 455 30 1.009 23.205 7.546 7.376 386 1 36 1174.3 0.0267 260 20 1.012 7.030 16.238 10.287 387 1 36 1078.1 0.0413 210 19 1.012 10.279 7.030 14.921 388 2 62 1064.6 0.0179 519 15 1.013 25.611 3.701 11.233 389 2 62 1454.6 0.0199 377 14 1.020 3.606 25.611 15.752 390 2 62 1226.8 0.0169 489 15 1.032 27.195 11.113 4.060 391 1 60 1231.3 0.0433 146 25 1.049 15.105 5.802 14.049 392 1 36 1072.6 0.0429 200 21 1.049 10.287 12.098 8.619 393 3 31 428.0 0.0875 240 25 1.050 12.208 9.552 3.670 394 1 20 944.8 0.0776 208 14 1.052 28.079 12.814 2.626 395 2 62 944.8 0.0175 480 21 1.066 2.626 12.814 28.079 396 1 39 1342.4 0.0525 172 17 1.068 8.326 13.082 12.324 397 1 39 1342.4 0.0525 174 17 1.074 8.326 12.324 13.082 398 2 62 1226.8 0.0169 552 15 1.096 11.113 4.060 27.195 399 2 62 1226.8 0.0169 552 15 1.096 27.195 4.060 11.113 400 1 60 1231.3 0.0433 166 25 1.118 5.802 15.105 14.049 401 1 36 1491.6 0.0305 240 19 1.127 9.956 9.927 15.092 402 2 62 975.6 0.0184 354 30 1.128 4.474 12.795 17.044 403 2 62 1226.8 0.0104 489 28 1.144 4.060 11.113 27.195 404 2 62 944.8 0.0146 570 24 1.150 12.814 2.626 28.079 405 7 62 858.9 0.0172 685 21 1.207 3.671 19.208 12.181 406 2 62 944.8 0.0285 570 16 1.241 28.079 2.626 12.814 407 2 62 1454.6 0.0199 575 14 1.259 25.611 3.606 15.752 408 3 36 858.9 0.0461 536 13 1.262 3.671 12.181 19.208 409 2 62 1496.1 0.0178 441 20 1.264 19.257 7.552 10.287 410 7 62 858.9 0.0153 846 21 1.279 19.208 12.181 3.671 411 7 62 858.9 0.0203 685 21 1.290 12.181 19.208 3.671 412 2 62 1072.6 0.0429 312 21 1.311 8.619 12.098 10.287 413 2 62 1491.6 0.0305 327 19 1.316 9.927 15.092 9.956 414 2 62 980.4 0.0285 354 29 1.325 17.072 12.890 4.455 415 3 31 428.0 0.0875 384 25 1.328 3.670 9.552 12.208 416 2 62 1072.6 0.0429 330 21 1.348 8.619 10.287 12.098 417 2 62 1489.3 0.0227 369 23 1.360 7.030 15.098 14.033 418 2 62 1489.3 0.0227 369 23 1.360 14.033 15.098 7.030 419 2 62 1489.3 0.0227 378 23 1.376 7.030 14.033 15.098 420 2 62 1489.3 0.0227 378 23 1.376 15.098 14.033 7.030 421 2 62 1072.6 0.0429 348 21 1.384 10.287 8.619 12.098 422 2 62 1072.6 0.0429 348 21 1.384 12.098 8.619 10.287 423 2 62 1491.6 0.0305 381 19 1.421 15.092 9.956 9.927 424 2 62 1491.6 0.0305 381 19 1.421 9.927 9.956 15.092 425 2 62 976.4 0.0706 309 19 1.449 12.805 17.044 4.474 426 7 62 858.9 0.0139 1053 24 1.466 19.208 3.671 12.181 427 7 62 839.1 0.0206 1053 18 1.477 12.155 3.574 19.313 428 2 62 1489.3 0.0227 441 23 1.486 14.033 7.030 15.098 429 2 62 1489.3 0.0227 441 23 1.486 15.098 7.030 14.033 430 2 62 1333.4 0.0179 519 28 1.527 15.874 3.834 21.911 431 2 62 1333.4 0.0258 411 29 1.597 3.834 15.874 21.911 432 2 62 1231.3 0.0433 341 25 1.603 14.049 15.105 5.802 433 2 62 1231.3 0.0433 350 25 1.624 5.802 14.049 15.105 434 2 62 1231.3 0.0433 350 25 1.624 15.105 14.049 5.802 435 2 62 1444.0 0.0215 582 23 1.645 3.988 10.287 35.194 436 2 62 1444.0 0.0215 645 23 1.731 10.287 3.988 35.194 437 2 62 1231.3 0.0433 431 25 1.802 14.049 5.802 15.105 [Pair 1/437] vol=823.1 ų, spg=167, dims= 7.027 19.249: 1 WP choices. WP #1: spg=167, count=33, dof=2, n_wps=2, wyckoff=[['12c'], ['18e']] ID 1-1: * 30 4 167 R-3c 5.51 12c 18e , vol=823.1 ų 0.639, -2.315, 0.017, 0.156 ID 2-3: * 30 4 167 R-3c 5.51 12c 18e , vol=823.1 ų 0.978, -2.418, 0.004, 0.196 3.234, 0.999, 0.022, 0.2, 13.9s [best-energy-ok] ID 3-5: * 30 4 167 R-3c 5.51 12c 18e , vol=823.1 ų 0.826, -2.388, 0.005, 0.363 59.540, 0.634, 7.339, -24.3, 3.3s ID 4-6: * 30 4 167 R-3c 5.51 12c 18e , vol=823.1 ų 0.982, -2.425, 0.001, 0.192 3.233, 0.999, 0.022, 0.2, 3.2s [best-energy-ok] ID 5-8: * 30 4 167 R-3c 5.51 12c 18e , vol=823.1 ų 0.637, -2.315, 0.014, 0.172 ID 6-9: * 30 4 167 R-3c 5.51 12c 18e , vol=823.1 ų 0.644, -2.319, 0.014, 0.118 ID 7-10: * 30 4 167 R-3c 5.51 12c 18e , vol=823.1 ų 0.642, -2.335, 0.014, 0.100 ID 8-11: * 30 4 167 R-3c 5.51 12c 18e , vol=823.1 ų 0.981, -2.429, 0.001, 0.074 3.234, 0.999, 0.022, 0.2, 2.8s ID 9-12: * 30 4 167 R-3c 5.51 12c 18e , vol=823.1 ų 0.981, -2.425, 0.000, 0.247 3.234, 0.999, 0.022, 0.2, 2.9s ID 10-14: * 30 4 167 R-3c 5.51 12c 18e , vol=823.1 ų 0.966, -2.409, 0.005, 0.490 3.140, 0.999, 0.020, 0.2, 2.6s [best-energy-ok] ID 11-15: * 30 4 167 R-3c 5.51 12c 18e , vol=823.1 ų 0.639, -2.314, 0.013, 0.236 ID 12-17: * 30 4 167 R-3c 5.51 12c 18e , vol=823.1 ų 0.645, -2.318, 0.013, 0.208 ID 13-21: * 30 4 167 R-3c 5.51 12c 18e , vol=823.1 ų 0.981, -2.425, 0.000, 0.266 3.235, 0.999, 0.022, 0.2, 3.2s ID 14-22: * 30 4 167 R-3c 5.51 12c 18e , vol=823.1 ų 0.642, -2.335, 0.014, 0.100 ID 15-23: * 30 4 167 R-3c 5.51 12c 18e , vol=823.1 ų 0.981, -2.425, 0.000, 0.266 3.235, 0.999, 0.022, 0.2, 3.2s ID 16-25: * 30 4 167 R-3c 5.51 12c 18e , vol=823.1 ų 0.639, -2.314, 0.013, 0.236 ID 17-26: * 30 4 167 R-3c 5.51 12c 18e , vol=823.1 ų 0.987, -2.429, 0.002, 0.122 3.140, 0.999, 0.020, 0.2, 3.1s Metrics: Wr=3.1396, R2=0.9990, Chi2=0.0204, score=0.2386, accepted=True, E=-2.4091, dE=0.0201 Early stop: excellent solution found. Final refinement results: Wr=3.1396, R2=0.9990, Chi2=0.0204 Best structure saved to 0510/cifs/Match_Ag2Br3_167.cif Accepted solution: spg=167, Wr=3.1396, R2=0.9990, Chi2=0.0204, score=0.2386, E=-2.4091, dE=0.0201, Good fit found early: spg=167, R2=0.9990, Chi2=0.0204, dE_global=0.0201. Stopping search after pair 1/437 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 33.6s 2) Structure inference: 2m 48.7s Total: 16m 22.3s Best solution: spg=167, Wr=3.1396, R2=0.9990, Chi2=0.0204, score=0.2386, E=-2.4091, dE=0.0201, Return best result in spg=167. Best inferred-SG score observed: 0.2386