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CeSbSe_62
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCeSbSe
Crystal Systemorthorhombic
Input SG62
Solved SG31
R20.9988
Chi20.0219
Rwp/Wr3.4287
Statusaccepted
Valid Structures30
Candidates1331
Total Time20m 13.9s
Search Details
Phase 1 SGs133
Phase 2 Pairs352
Refined Structures23
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
303 3 59 862.6 0.0433 972 24 3.076 7.870 3.220 34.039 304 6 38 1081.2 0.0369 1056 20 3.085 8.907 24.356 4.984 305 3 59 1109.4 0.0616 1125 12 3.117 12.014 3.080 29.980 306 6 62 1192.6 0.0179 1944 18 3.129 28.832 6.016 6.876 307 3 59 1114.3 0.0546 810 19 3.131 7.524 22.230 6.662 308 6 55 1040.1 0.0184 2484 16 3.163 12.219 34.066 2.499 309 6 55 1040.1 0.0184 2484 16 3.163 34.066 12.219 2.499 310 3 44 983.5 0.0478 948 21 3.165 4.867 7.668 26.356 311 3 59 1115.0 0.0303 1161 22 3.177 3.067 23.641 15.377 312 3 63 1371.0 0.0455 684 22 3.182 4.324 24.881 12.744 313 6 38 908.1 0.0552 1566 12 3.184 3.008 17.756 17.003 314 3 59 862.6 0.0433 1044 24 3.188 3.220 7.870 34.039 315 3 59 1114.3 0.0546 846 19 3.200 6.662 22.230 7.524 316 3 62 1495.7 0.0348 1008 17 3.207 12.239 4.514 27.072 317 3 59 1115.0 0.0306 1233 21 3.216 3.067 15.377 23.641 318 5 62 983.5 0.0478 984 21 3.224 4.867 7.668 26.356 319 6 55 976.7 0.0214 1890 22 3.301 20.474 15.377 3.102 320 6 55 976.7 0.0214 1890 22 3.301 15.377 20.474 3.102 321 6 55 903.5 0.0381 1350 21 3.308 5.938 20.230 7.521 322 6 55 903.5 0.0381 1350 21 3.308 20.230 5.938 7.521 323 5 62 983.5 0.0478 1038 21 3.312 7.668 4.867 26.356 324 6 38 1040.1 0.0369 2424 10 3.319 2.499 12.219 34.066 325 3 59 1114.3 0.0546 954 19 3.398 7.524 6.662 22.230 326 6 55 922.7 0.0288 1836 20 3.403 17.003 17.756 3.056 327 6 38 903.5 0.0381 1434 21 3.410 7.521 5.938 20.230 328 3 59 1109.4 0.0616 1368 12 3.437 3.080 12.014 29.980 329 3 59 1114.3 0.0546 981 19 3.446 6.662 7.524 22.230 330 6 55 983.5 0.0232 1836 23 3.447 4.453 30.159 7.324 331 6 55 983.5 0.0232 1836 23 3.447 30.159 4.453 7.324 332 6 38 983.5 0.0488 1368 17 3.469 4.453 30.159 7.324 333 6 46 1023.7 0.0601 1056 18 3.472 6.016 11.942 14.249 334 6 46 983.5 0.0478 1188 21 3.543 7.668 26.356 4.867 335 6 46 983.5 0.0504 1320 18 3.545 7.668 4.867 26.356 336 6 46 983.5 0.0478 1278 21 3.675 4.867 26.356 7.668 337 6 62 1325.0 0.0232 1782 20 3.687 9.968 6.000 22.153 338 6 55 1081.2 0.0369 1512 20 3.692 4.984 24.356 8.907 339 6 55 1081.2 0.0369 1512 20 3.692 24.356 4.984 8.907 340 6 62 1426.0 0.0204 1278 30 3.740 11.176 23.601 5.406 341 6 38 1081.2 0.0369 1656 20 3.864 8.907 4.984 24.356 342 6 55 983.5 0.0488 1998 17 4.192 30.159 7.324 4.453 343 6 55 983.5 0.0488 1998 17 4.192 7.324 30.159 4.453 344 6 38 983.5 0.0488 2058 17 4.254 4.453 7.324 30.159 345 6 38 1035.6 0.0698 1338 19 4.281 4.453 29.272 7.945 346 6 62 1428.1 0.0398 1656 24 4.993 20.245 8.514 8.285 347 6 62 1428.1 0.0398 1656 24 4.993 8.514 8.285 20.245 348 6 62 1371.0 0.0455 1728 22 5.058 24.881 12.744 4.324 349 6 55 1035.6 0.0698 1944 19 5.161 29.272 7.945 4.453 350 6 55 1035.6 0.0698 1944 19 5.161 7.945 29.272 4.453 351 6 38 1035.6 0.0698 1998 19 5.232 4.453 7.945 29.272 352 6 62 1371.0 0.0455 2016 22 5.464 12.744 4.324 24.881 [Pair 1/352] vol=161.1 ų, spg=31, dims= 4.260 8.907 4.245: 1 WP choices. WP #1: spg=31, count=8, dof=6, n_wps=3, wyckoff=[['2a'], ['2a'], ['2a']] ID 1-1: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.956, -4.831, 0.000, 0.249 18.385, 0.965, 0.631, -6.0, 10.4s [best-energy-ok] ID 2-2: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.416, 0.425, 0.086, 0.203 ID 3-5: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.826, -4.877, 0.032, 0.045 66.670, 0.541, 8.295, -27.5, 27.1s ID 4-7: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.827, -4.876, 0.033, 0.080 66.166, 0.548, 8.170, -27.3, 42.7s ID 5-8: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.745, -4.690, 0.005, 0.065 87.069, 0.217, 14.148, -37.3, 14.7s ID 6-9: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.966, -4.867, 0.020, 0.066 10.331, 0.989, 0.199, -2.7, 3.5s [best-energy-ok] ID 7-10: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.850, -5.568, 0.003, 0.085 70.712, 0.483, 9.332, -29.4, 4.5s ID 8-11: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.990, -5.873, 0.002, 0.082 3.529, 0.999, 0.023, 0.1, 2.6s [best-energy-ok] ID 9-12: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.990, -5.874, 0.002, 0.086 3.524, 0.999, 0.023, 0.1, 2.6s [best-energy-ok] ID 10-14: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.959, -4.866, 0.026, 0.085 21.436, 0.953, 0.858, -7.3, 9.3s ID 11-15: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.990, -5.869, 0.003, 0.250 3.503, 0.999, 0.023, 0.1, 2.7s [best-energy-ok] ID 12-16: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.990, -5.873, 0.002, 0.080 3.493, 0.999, 0.023, 0.1, 2.6s [best-energy-ok] ID 13-18: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.990, -5.871, 0.002, 0.120 3.529, 0.999, 0.023, 0.1, 2.1s ID 14-20: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.585, -5.642, 0.018, 0.081 ID 15-21: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.990, -5.874, 0.002, 0.067 3.508, 0.999, 0.023, 0.1, 2.7s Refinement failed; continuing search without refined metrics. ID 16-22: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.832, -4.877, 0.030, 0.097 [refine-failed] ID 17-23: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.737, -5.481, 0.045, 0.077 69.872, 0.496, 9.111, -29.0, 12.3s ID 18-24: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.990, -5.873, 0.002, 0.083 3.525, 0.999, 0.023, 0.1, 2.6s ID 19-25: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.741, -4.496, 0.050, 0.086 ID 20-26: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.743, -4.493, 0.056, 0.230 ID 21-27: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.732, -5.481, 0.045, 0.089 70.525, 0.486, 9.282, -29.3, 9.5s ID 22-28: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.570, -5.198, 0.043, 0.093 ID 23-29: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.952, -4.834, 0.016, 0.098 21.849, 0.951, 0.891, -7.5, 7.6s ID 24-30: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.856, -5.568, 0.003, 0.065 70.149, 0.492, 9.184, -29.2, 3.6s ID 25-31: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.856, -5.568, 0.002, 0.087 69.440, 0.502, 8.999, -28.8, 1.4s ID 26-32: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.735, -5.481, 0.045, 0.064 70.094, 0.492, 9.169, -29.1, 5.7s ID 27-33: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.964, -4.867, 0.023, 0.063 9.764, 0.990, 0.178, -2.5, 3.3s ID 28-34: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.811, -4.877, 0.034, 0.085 68.415, 0.516, 8.735, -28.3, 10.5s ID 29-35: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.990, -5.873, 0.002, 0.089 3.429, 0.999, 0.022, 0.1, 2.8s [best-energy-ok] ID 30-36: * 6 9 31 Pmn21 7.03 2a 2a 2a , vol=161.1 ų 0.737, -4.788, 0.030, 0.088 Metrics: Wr=3.4287, R2=0.9988, Chi2=0.0219, score=0.1223, accepted=True, E=-5.8735, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.4287, R2=0.9988, Chi2=0.0219 Best structure saved to 0510/cifs/Match_CeSbSe_31.cif Accepted solution: spg=31, Wr=3.4287, R2=0.9988, Chi2=0.0219, score=0.1223, E=-5.8735, dE=0.0001, Good fit found early: spg=31, R2=0.9988, Chi2=0.0219, dE_global=0.0001. Stopping search after pair 1/352 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 15.5s 2) Structure inference: 6m 58.4s Total: 20m 13.9s Best solution: spg=31, Wr=3.4287, R2=0.9988, Chi2=0.0219, score=0.1223, E=-5.8735, dE=0.0001, Return best result in spg=31. Best inferred-SG score observed: 0.1223