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SSn3Zr5_193
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaSSn3Zr5
Crystal Systemhexagonal
Input SG193
Solved SG193
R20.9988
Chi20.0197
Rwp/Wr3.3957
Statusaccepted
Valid Structures10
Candidates246
Total Time10m 42.9s
Search Details
Phase 1 SGs143
Phase 2 Pairs114
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
51 2 55 769.2 0.0003 224 28 0.205 6.020 8.592 14.873 52 2 55 769.2 0.0003 224 28 0.205 8.592 6.020 14.873 53 2 31 384.4 0.0006 288 28 0.206 6.020 4.294 14.872 54 1 65 769.0 0.0015 88 21 0.210 8.592 12.029 7.440 55 4 38 769.2 0.0002 822 13 0.212 6.020 8.592 14.873 56 1 190 1153.5 0.0003 194 28 0.237 14.875 6.020 57 1 39 769.0 0.0015 126 21 0.251 7.440 12.029 8.592 58 1 57 769.0 0.0015 126 21 0.251 7.440 8.592 12.029 59 2 55 769.2 0.0003 320 30 0.253 6.020 14.873 8.592 60 2 55 769.2 0.0003 320 30 0.253 14.873 6.020 8.592 61 3 15 774.0 0.0023 300 6 0.255 14.972 8.588 6.020 89.920 62 1 39 769.0 0.0015 138 21 0.263 7.440 8.592 12.029 63 1 57 769.0 0.0015 138 21 0.263 7.440 12.029 8.592 64 1 176 1153.5 0.0003 252 28 0.270 14.875 6.020 65 1 190 1153.5 0.0010 140 21 0.272 8.591 18.046 66 1 176 1153.5 0.0010 144 21 0.276 8.591 18.046 67 4 62 769.2 0.0003 504 29 0.313 8.592 14.873 6.020 68 4 62 769.2 0.0003 648 30 0.360 14.873 8.592 6.020 69 2 55 769.0 0.0015 320 21 0.400 12.029 8.592 7.440 70 2 55 769.0 0.0015 320 21 0.400 8.592 12.029 7.440 71 1 5 457.4 0.0503 120 6 0.429 7.103 14.899 5.099 57.950 72 1 65 770.3 0.0109 100 17 0.443 14.899 12.040 4.294 73 1 65 770.3 0.0109 108 17 0.460 12.040 14.899 4.294 74 3 15 773.1 0.0085 336 7 0.489 8.593 14.944 6.020 89.950 75 1 39 770.3 0.0130 138 13 0.492 4.294 14.899 12.040 76 1 39 770.3 0.0130 144 13 0.502 4.294 12.040 14.899 77 6 12 774.0 0.0023 840 9 0.511 14.972 8.588 6.020 89.920 78 6 12 773.1 0.0034 672 8 0.512 8.593 14.944 6.020 89.950 79 4 38 769.0 0.0015 591 21 0.544 7.440 12.029 8.592 80 1 5 425.1 0.0562 117 11 0.559 6.626 14.899 5.789 48.060 81 2 8 457.4 0.0503 222 6 0.584 7.103 14.899 5.099 57.950 82 4 38 769.0 0.0015 735 21 0.607 7.440 8.592 12.029 83 1 57 770.3 0.0129 144 22 0.642 4.294 14.899 12.040 84 1 57 770.3 0.0129 138 25 0.668 4.294 12.040 14.899 85 2 8 425.1 0.0562 207 11 0.744 6.626 14.899 5.789 48.060 86 2 55 770.3 0.0109 416 17 0.903 14.899 12.040 4.294 87 2 55 770.3 0.0109 416 17 0.903 12.040 14.899 4.294 88 2 52 740.3 0.0239 190 26 1.003 6.020 8.783 14.001 89 2 52 740.3 0.0235 202 26 1.027 8.783 6.020 14.001 90 1 46 740.3 0.0758 144 15 1.066 8.783 14.001 6.020 91 1 46 740.3 0.0758 150 15 1.088 6.020 14.001 8.783 92 2 74 740.3 0.0758 150 15 1.088 8.783 6.020 14.001 93 2 74 740.3 0.0758 158 15 1.116 6.020 8.783 14.001 94 4 38 770.3 0.0109 780 17 1.236 4.294 14.899 12.040 95 6 12 668.4 0.0245 634 13 1.265 6.416 14.899 7.020 84.850 96 2 55 722.3 0.0240 608 13 1.277 31.285 7.670 3.010 97 2 55 722.3 0.0240 608 13 1.277 7.670 31.285 3.010 98 2 58 749.4 0.0558 224 18 1.289 10.220 4.922 14.899 99 2 58 749.4 0.0558 224 18 1.289 4.922 10.220 14.899 100 4 38 770.3 0.0109 852 17 1.292 4.294 12.040 14.899 101 6 12 792.0 0.0221 1010 9 1.410 18.817 6.992 7.603 52.350 102 2 58 740.3 0.0711 224 18 1.412 6.020 8.783 14.001 103 2 58 740.3 0.0711 224 18 1.412 8.783 6.020 14.001 104 2 58 749.4 0.0558 288 18 1.462 14.899 4.922 10.220 105 2 58 749.4 0.0558 288 18 1.462 4.922 14.899 10.220 106 6 12 710.7 0.0219 1010 13 1.576 15.848 6.020 10.381 45.860 107 6 12 668.8 0.0422 804 11 1.639 15.881 12.046 3.726 69.740 108 2 58 740.3 0.0711 320 18 1.687 6.020 14.001 8.783 109 2 58 740.3 0.0711 320 18 1.687 14.001 6.020 8.783 110 2 58 749.4 0.0558 384 18 1.688 10.220 14.899 4.922 111 2 58 749.4 0.0558 384 18 1.688 14.899 10.220 4.922 112 2 58 740.3 0.0711 352 18 1.770 8.783 14.001 6.020 113 2 58 740.3 0.0711 352 18 1.770 14.001 8.783 6.020 114 4 62 740.3 0.0239 648 29 1.952 6.020 8.783 14.001 [Pair 1/114] vol=384.5 ų, spg=193, dims= 8.588 6.020: 1 WP choices. WP #1: spg=193, count=1, dof=2, n_wps=4, wyckoff=[['2b'], ['6g'], ['6g', '4d']] ID 1-1: * 18 4 193 P63/mcm 7.29 2b 6g 6g 4d , vol=384.5 ų 0.993, -7.443, 0.003, 0.114 3.422, 0.999, 0.020, 0.1, 11.5s [best-energy-ok] ID 2-3: * 18 4 193 P63/mcm 7.29 2b 6g 6g 4d , vol=384.5 ų 0.993, -7.443, 0.003, 0.031 3.418, 0.999, 0.020, 0.1, 4.2s [best-energy-ok] ID 3-5: * 18 4 193 P63/mcm 7.29 2b 6g 6g 4d , vol=384.5 ų 0.993, -7.440, 0.002, 0.353 5.500, 0.997, 0.052, -0.7, 3.9s ID 4-8: * 18 4 193 P63/mcm 7.29 2b 6g 6g 4d , vol=384.5 ų 0.993, -7.443, 0.003, 0.036 3.396, 0.999, 0.020, 0.1, 2.6s [best-energy-ok] ID 5-9: * 18 4 193 P63/mcm 7.29 2b 6g 6g 4d , vol=384.5 ų 0.993, -7.443, 0.004, 0.062 3.407, 0.999, 0.020, 0.1, 4.3s ID 6-13: * 18 4 193 P63/mcm 7.29 2b 6g 6g 4d , vol=384.5 ų 0.993, -7.443, 0.004, 0.095 3.414, 0.999, 0.020, 0.1, 3.5s Metrics: Wr=3.3957, R2=0.9988, Chi2=0.0197, score=0.1360, accepted=True, E=-7.4431, dE=0.0000 Final refinement results: Wr=3.3957, R2=0.9988, Chi2=0.0197 Best structure saved to 0510/cifs/Match_SSn3Zr5_193.cif Accepted solution: spg=193, Wr=3.3957, R2=0.9988, Chi2=0.0197, score=0.1360, E=-7.4431, dE=0.0000, Good fit found for spg=193, but skipping early stop because only 6 structures have been explored [Pair 2/114] vol=384.5 ų, spg=194, dims= 8.588 6.020: 1 WP choices. WP #1: spg=194, count=1, dof=3, n_wps=6, wyckoff=[['2b'], ['4f', '2a'], ['4f', '4e', '2c']] [Pair 3/114] vol=384.5 ų, spg=182, dims= 8.588 6.020: 1 WP choices. WP #1: spg=182, count=1, dof=3, n_wps=4, wyckoff=[['2b'], ['6g'], ['6h', '4f']] ID 7-1: * 18 5 182 P6322 7.29 2b 6g 6h 4f , vol=384.5 ų 0.204, -6.130, 0.187, 0.066 ID 8-4: * 18 5 182 P6322 7.29 2b 6g 6h 4f , vol=384.5 ų 0.540, -4.377, 0.291, 0.069 ID 9-5: * 18 5 182 P6322 7.29 2b 6g 6h 4f , vol=384.5 ų 0.203, -6.130, 0.187, 0.036 ID 10-11: * 18 5 182 P6322 7.29 2b 6g 6h 4f , vol=384.5 ų 0.540, -4.377, 0.291, 0.092 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: 8m 46.5s 2) Structure inference: 1m 56.4s Total: 10m 42.9s Best solution: spg=193, Wr=3.3957, R2=0.9988, Chi2=0.0197, score=0.1360, E=-7.4431, dE=0.0000, Return best result in spg=193. Best inferred-SG score observed: 0.1360