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As2Ir2K_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAs2Ir2K
Crystal Systemtetragonal
Input SG139
Solved SG58
R20.9986
Chi20.014
Rwp/Wr3.644
Statusaccepted
Valid Structures29
Candidates864
Total Time18m 38.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs349
Refined Structures14
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
312 2 60 1004.9 0.0151 400 26 2.342 4.830 26.719 7.787 313 2 60 942.0 0.0249 368 20 2.344 7.061 22.145 6.024 314 4 63 1259.1 0.0203 486 13 2.347 26.910 8.135 5.751 315 2 164 783.4 0.0641 180 24 2.382 15.535 3.748 316 4 63 1293.0 0.0085 744 18 2.422 7.205 18.794 9.549 317 2 60 1004.9 0.0166 400 27 2.478 7.787 26.719 4.830 318 4 38 472.2 0.0620 398 20 2.487 4.983 7.043 13.455 319 5 62 472.2 0.0620 428 20 2.579 7.043 4.983 13.455 320 4 63 1344.7 0.0356 510 9 2.626 16.252 6.150 13.455 321 4 63 1344.7 0.0356 546 9 2.717 13.455 6.150 16.252 322 4 63 1259.1 0.0203 666 13 2.747 8.135 5.751 26.910 323 5 62 863.8 0.0114 730 30 2.816 6.727 13.455 9.543 324 5 62 923.5 0.0083 890 30 2.831 7.188 9.549 13.455 325 4 63 1344.7 0.0356 594 9 2.834 16.252 13.455 6.150 326 2 63 1004.9 0.0405 368 19 2.872 4.830 26.719 7.787 327 5 62 923.5 0.0109 770 29 2.883 9.549 13.455 7.188 328 5 62 923.5 0.0109 770 29 2.883 7.188 13.455 9.549 329 4 63 1259.1 0.0203 738 13 2.892 5.751 8.135 26.910 330 5 62 923.5 0.0092 890 29 2.905 13.455 9.549 7.188 331 4 63 1344.7 0.0356 666 9 3.001 13.455 16.252 6.150 332 5 62 923.5 0.0092 950 29 3.001 13.455 7.188 9.549 333 2 164 977.7 0.0616 224 26 3.038 13.455 6.236 334 4 63 1344.7 0.0356 714 9 3.107 6.150 13.455 16.252 335 2 164 867.7 0.0457 456 19 3.118 7.034 20.250 336 4 63 1344.7 0.0356 750 9 3.184 6.150 16.252 13.455 337 4 64 1004.9 0.0405 574 15 3.208 4.830 26.719 7.787 338 4 63 1259.1 0.0203 918 13 3.226 8.135 26.910 5.751 339 4 63 1259.1 0.0203 954 13 3.288 5.751 26.910 8.135 340 5 62 942.0 0.0249 740 20 3.324 6.024 22.145 7.061 341 5 62 923.5 0.0118 950 30 3.364 9.549 7.188 13.455 342 5 62 864.3 0.0275 730 22 3.446 9.549 13.455 6.727 343 4 63 1270.4 0.0223 792 18 3.640 4.395 13.455 21.483 344 5 62 864.3 0.0275 850 22 3.719 13.455 9.549 6.727 345 5 62 864.4 0.0316 810 21 3.755 9.550 9.549 9.479 346 5 62 942.0 0.0249 1190 20 4.215 6.024 7.061 22.145 347 5 62 942.0 0.0249 1220 20 4.268 7.061 6.024 22.145 348 5 62 942.0 0.0249 1220 20 4.268 22.145 6.024 7.061 349 4 63 1399.3 0.0319 594 23 4.287 13.455 13.355 7.787 [Pair 1/349] vol=222.5 ų, spg=58, dims= 4.066 4.068 13.451: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['4g'], ['2d']] [Pair 2/349] vol=444.7 ų, spg=69, dims= 5.751 13.454 5.747: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['8i'], ['4a']] WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['8f'], ['4a']] ID 1-1: * 20 4 69 Fmmm 8.56 8i 8f 4a , vol=444.7 ų 0.696, -1.393, 0.166, 0.072 ID 2-3: * 20 4 69 Fmmm 8.56 8i 8f 4a , vol=444.7 ų 0.696, -1.393, 0.166, 0.159 ID 3-4: * 20 4 69 Fmmm 8.56 8i 8f 4a , vol=444.7 ų 0.696, -1.393, 0.166, 0.159 ID 4-5: * 20 4 69 Fmmm 8.56 8i 8f 4a , vol=444.7 ų 0.696, -1.393, 0.166, 0.072 [Pair 3/349] vol=444.7 ų, spg=69, dims= 13.454 5.751 5.747: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['8i'], ['4a']] WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['8f'], ['4a']] ID 5-1: * 20 4 69 Fmmm 8.56 8i 8f 4a , vol=444.7 ų 0.696, -1.393, 0.166, 0.072 ID 6-3: * 20 4 69 Fmmm 8.56 8i 8f 4a , vol=444.7 ų 0.696, -1.393, 0.166, 0.159 ID 7-4: * 20 4 69 Fmmm 8.56 8i 8f 4a , vol=444.7 ų 0.696, -1.393, 0.166, 0.159 ID 8-5: * 20 4 69 Fmmm 8.56 8i 8f 4a , vol=444.7 ų 0.696, -1.393, 0.166, 0.072 [Pair 4/349] vol=222.5 ų, spg=59, dims= 13.451 4.066 4.068: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['4e'], ['4e'], ['2a']] [Pair 5/349] vol=222.5 ų, spg=58, dims= 4.066 13.451 4.068: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['4g'], ['2d']] ID 9-1: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.940, -4.815, 0.282, 0.068 13.892, 0.980, 0.204, -4.1, 20.6s [best-energy-ok] ID 10-2: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.701, -5.627, 0.040, 0.018 63.839, 0.583, 4.311, -25.5, 2.3s ID 11-3: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.957, -6.067, 0.009, 0.089 3.955, 0.998, 0.017, -0.1, 4.0s [best-energy-ok] ID 12-4: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.746, -5.612, 0.046, 0.083 56.890, 0.669, 3.423, -22.4, 4.0s ID 13-5: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.961, -5.819, 0.076, 0.093 13.824, 0.980, 0.202, -4.1, 3.5s ID 14-6: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.768, -4.935, 0.046, 0.027 ID 15-9: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.401, -4.991, 0.035, 0.366 ID 16-10: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.961, -5.819, 0.075, 0.056 13.833, 0.980, 0.202, -4.1, 3.1s ID 17-11: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.961, -5.819, 0.075, 0.096 13.817, 0.980, 0.202, -4.1, 3.9s ID 18-12: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.983, -6.076, 0.008, 0.071 3.644, 0.999, 0.014, 0.0, 3.1s [best-energy-ok] ID 19-15: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.741, -5.618, 0.045, 0.064 57.024, 0.668, 3.439, -22.5, 5.4s ID 20-18: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.439, -5.164, 0.032, 0.092 ID 21-20: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.961, -5.819, 0.076, 0.069 13.824, 0.980, 0.202, -4.1, 3.4s ID 22-21: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.749, -5.487, 0.082, 0.014 ID 23-22: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.962, -5.819, 0.075, 0.084 13.817, 0.980, 0.202, -4.1, 4.0s ID 24-24: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.966, -6.069, 0.008, 0.092 3.963, 0.998, 0.017, -0.1, 4.0s ID 25-26: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.768, -4.935, 0.047, 0.087 ID 26-29: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.723, -5.585, 0.052, 0.165 56.819, 0.670, 3.415, -22.4, 3.8s ID 27-31: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.750, -5.487, 0.082, 0.038 ID 28-32: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.436, -5.156, 0.048, 0.078 ID 29-33: * 10 7 58 Pnnm 8.56 4g 4g 2d , vol=222.5 ų 0.972, -6.071, 0.007, 0.088 3.960, 0.998, 0.017, -0.1, 3.9s Metrics: Wr=3.6440, R2=0.9986, Chi2=0.0140, score=0.0375, accepted=True, E=-6.0762, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.6440, R2=0.9986, Chi2=0.0140 Best structure saved to 0510/cifs/Match_As2Ir2K_58.cif Accepted solution: spg=58, Wr=3.6440, R2=0.9986, Chi2=0.0140, score=0.0375, E=-6.0762, dE=0.0000, Good fit found early: spg=58, R2=0.9986, Chi2=0.0140, dE_global=0.0000. Stopping search after pair 5/349 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 17.0s 2) Structure inference: 5m 21.6s Total: 18m 38.6s Best solution: spg=58, Wr=3.6440, R2=0.9986, Chi2=0.0140, score=0.0375, E=-6.0762, dE=0.0000, Return best result in spg=58. Best inferred-SG score observed: 0.0375