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Pb3TeZr5_193
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPb3TeZr5
Crystal Systemhexagonal
Input SG193
Solved SG193
R20.9991
Chi20.0167
Rwp/Wr2.9183
Statusaccepted
Valid Structures10
Candidates218
Total Time14m 55.0s
Search Details
Phase 1 SGs140
Phase 2 Pairs109
Refined Structures5
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
52 1 176 1278.9 0.0003 144 21 0.244 8.938 18.486 53 4 62 852.9 0.0003 510 10 0.246 6.162 15.489 8.936 54 2 52 852.9 0.0003 230 19 0.251 15.489 6.162 8.936 55 1 65 853.1 0.0011 102 18 0.257 15.480 12.327 4.471 56 2 52 852.6 0.0004 224 21 0.263 15.481 8.938 6.162 57 2 55 852.6 0.0004 224 22 0.268 6.162 8.938 15.481 58 2 55 852.6 0.0004 224 22 0.268 8.938 6.162 15.481 59 4 38 852.9 0.0003 618 10 0.271 6.162 15.489 8.936 60 1 65 853.1 0.0011 114 18 0.271 12.327 15.480 4.471 61 1 190 1278.9 0.0003 207 19 0.289 15.481 6.162 62 7 63 852.9 0.0004 652 8 0.289 8.936 15.489 6.162 63 2 31 426.5 0.0010 195 26 0.292 15.480 4.471 6.163 64 4 62 852.9 0.0003 726 10 0.293 8.936 6.162 15.489 65 1 39 853.1 0.0011 141 18 0.302 4.471 15.480 12.327 66 1 57 853.1 0.0011 141 18 0.302 4.471 12.327 15.480 67 1 57 853.1 0.0011 150 18 0.311 4.471 15.480 12.327 68 1 39 853.1 0.0011 150 18 0.311 4.471 12.327 15.480 69 4 38 852.9 0.0003 870 10 0.321 6.162 8.936 15.489 70 1 176 1278.9 0.0003 270 19 0.330 15.481 6.162 71 2 55 852.6 0.0004 336 22 0.330 6.162 15.481 8.938 72 2 55 852.6 0.0004 336 22 0.330 15.481 6.162 8.938 73 2 58 852.9 0.0003 336 23 0.332 6.162 15.489 8.936 74 2 58 852.9 0.0003 336 23 0.332 15.489 6.162 8.936 75 2 58 852.9 0.0003 368 25 0.358 15.489 8.936 6.162 76 2 58 852.9 0.0003 368 25 0.358 8.936 15.489 6.162 77 2 31 426.5 0.0010 303 26 0.365 6.163 4.471 15.480 78 1 51 426.7 0.0065 60 30 0.366 8.934 7.751 6.162 79 2 55 852.9 0.0006 320 18 0.366 8.941 12.324 7.740 80 2 55 852.9 0.0006 320 18 0.366 12.324 8.941 7.740 81 1 51 426.7 0.0065 66 30 0.384 8.934 6.162 7.751 82 1 51 426.7 0.0065 66 30 0.384 6.162 7.751 8.934 83 4 62 852.6 0.0004 510 22 0.404 8.938 15.481 6.162 84 4 62 852.9 0.0003 678 21 0.452 6.162 8.936 15.489 85 1 11 346.7 0.0147 81 22 0.457 4.529 15.463 5.015 80.770 86 4 62 852.6 0.0004 678 22 0.469 15.481 8.938 6.162 87 4 62 852.9 0.0003 726 23 0.483 15.489 6.162 8.936 88 4 38 852.9 0.0006 591 18 0.497 7.740 12.324 8.941 89 2 55 853.1 0.0011 432 18 0.528 15.480 12.327 4.471 90 2 55 853.1 0.0011 432 18 0.528 12.327 15.480 4.471 91 3 15 855.4 0.0042 351 7 0.534 8.941 15.525 6.162 89.990 92 4 38 852.9 0.0006 735 18 0.554 7.740 8.941 12.324 93 1 11 510.7 0.0124 90 26 0.592 4.566 20.418 6.463 57.960 94 6 12 855.4 0.0031 682 8 0.698 8.941 15.525 6.162 89.990 95 4 38 853.1 0.0011 792 18 0.715 4.471 15.480 12.327 96 3 10 346.7 0.0147 207 22 0.731 4.529 15.463 5.015 80.770 97 4 38 853.1 0.0011 900 18 0.762 4.471 12.327 15.480 98 3 10 510.7 0.0124 230 26 0.946 4.566 20.418 6.463 57.960 99 1 11 484.2 0.0409 117 24 1.020 9.664 13.325 4.492 56.830 100 1 14 760.5 0.0139 256 23 1.202 13.590 15.463 4.832 48.500 101 3 15 801.3 0.0367 369 7 1.262 5.086 15.478 11.086 66.660 102 1 10 535.8 0.0246 432 17 1.426 32.587 3.905 4.745 62.530 103 3 15 801.4 0.0373 387 9 1.454 5.086 15.482 13.909 47.040 104 2 55 856.6 0.0146 624 14 1.608 8.941 31.093 3.081 105 2 55 856.6 0.0146 624 14 1.608 31.093 8.941 3.081 106 3 10 484.2 0.0409 299 24 1.631 9.664 13.325 4.492 56.830 107 6 12 747.8 0.0339 644 11 1.910 7.274 15.452 6.686 84.250 108 6 12 801.3 0.0367 758 9 2.022 5.086 15.478 11.086 66.660 109 6 12 801.4 0.0373 834 11 2.339 5.086 15.482 13.909 47.040 [Pair 1/109] vol=426.3 ų, spg=193, dims= 8.938 6.162: 1 WP choices. WP #1: spg=193, count=1, dof=2, n_wps=4, wyckoff=[['6g'], ['2b'], ['6g', '4d']] ID 1-1: * 18 4 193 P63/mcm 9.39 6g 2b 6g 4d , vol=426.3 ų 0.991, -6.749, 0.005, 0.054 2.920, 0.999, 0.017, 0.3, 9.5s [best-energy-ok] ID 2-3: * 18 4 193 P63/mcm 9.39 6g 2b 6g 4d , vol=426.3 ų 0.990, -6.749, 0.005, 0.146 2.918, 0.999, 0.017, 0.3, 3.2s [best-energy-ok] ID 3-8: * 18 4 193 P63/mcm 9.39 6g 2b 6g 4d , vol=426.3 ų 0.990, -6.748, 0.004, 0.230 2.918, 0.999, 0.017, 0.3, 3.0s ID 4-9: * 18 4 193 P63/mcm 9.39 6g 2b 6g 4d , vol=426.3 ų 0.991, -6.749, 0.005, 0.090 2.920, 0.999, 0.017, 0.3, 3.0s ID 5-13: * 18 4 193 P63/mcm 9.39 6g 2b 6g 4d , vol=426.3 ų 0.990, -6.749, 0.005, 0.092 2.919, 0.999, 0.017, 0.3, 3.3s Metrics: Wr=2.9183, R2=0.9991, Chi2=0.0167, score=0.3280, accepted=True, E=-6.7487, dE=0.0006 Final refinement results: Wr=2.9183, R2=0.9991, Chi2=0.0167 Best structure saved to 0510/cifs/Match_Pb3TeZr5_193.cif Accepted solution: spg=193, Wr=2.9183, R2=0.9991, Chi2=0.0167, score=0.3280, E=-6.7487, dE=0.0006, Good fit found for spg=193, but skipping early stop because only 5 structures have been explored [Pair 2/109] vol=426.3 ų, spg=194, dims= 8.938 6.162: 1 WP choices. WP #1: spg=194, count=1, dof=3, n_wps=6, wyckoff=[['4f', '2a'], ['2b'], ['4f', '4e', '2c']] [Pair 3/109] vol=213.2 ų, spg=10, dims= 4.471 7.740 7.612 54.050: 1 WP choices. WP #1: spg=10, count=1, dof=4, n_wps=7, wyckoff=[['2n', '1d'], ['1a'], ['2m', '1h', '1f', '1e']] [Pair 4/109] vol=426.3 ų, spg=182, dims= 8.938 6.162: 1 WP choices. WP #1: spg=182, count=1, dof=3, n_wps=4, wyckoff=[['6g'], ['2b'], ['6h', '4f']] ID 6-1: * 18 5 182 P6322 9.39 6g 2b 6h 4f , vol=426.3 ų 0.151, -5.885, 0.121, 0.096 ID 7-5: * 18 5 182 P6322 9.39 6g 2b 6h 4f , vol=426.3 ų 0.151, -5.885, 0.121, 0.089 ID 8-12: * 18 5 182 P6322 9.39 6g 2b 6h 4f , vol=426.3 ų 0.546, -5.327, 0.135, 0.068 ID 9-13: * 18 5 182 P6322 9.39 6g 2b 6h 4f , vol=426.3 ų 0.151, -5.885, 0.121, 0.096 [Pair 5/109] vol=213.3 ų, spg=10, dims= 4.471 6.163 8.941 59.960: 1 WP choices. WP #1: spg=10, count=1, dof=4, n_wps=7, wyckoff=[['2n', '1d'], ['1a'], ['2m', '1h', '1f', '1e']] ID 10-1: * 9 8 10 P2/m 9.38 2n 1d 1a 2m 1h 1f 1e , vol=213.3 ų 0.276, -4.743, 0.179, 0.088 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: 11m 58.8s 2) Structure inference: 2m 56.2s Total: 14m 55.0s Best solution: spg=193, Wr=2.9183, R2=0.9991, Chi2=0.0167, score=0.3280, E=-6.7487, dE=0.0006, Return best result in spg=193. Best inferred-SG score observed: 0.3280