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Au2GdSi2_139
Solved Structure
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Energy-R2 Fit
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FormulaAu2GdSi2
Crystal Systemtetragonal
Input SG139
Solved SG69
R20.9986
Chi20.016
Rwp/Wr3.7571
Statusaccepted
Valid Structures16
Candidates481
Total Time12m 04.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs203
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
158 2 63 756.3 0.0027 232 16 0.613 6.072 6.080 20.484 159 4 64 757.1 0.0021 300 16 0.633 8.604 8.593 10.240 160 1 28 378.6 0.0035 224 30 0.635 4.302 4.297 20.484 161 1 31 378.6 0.0035 240 30 0.657 4.302 20.484 4.297 162 1 31 378.6 0.0035 240 30 0.657 4.302 4.297 20.484 163 1 26 378.6 0.0035 240 30 0.657 4.297 4.302 20.484 164 2 25 378.6 0.0035 272 30 0.699 20.484 4.302 4.297 165 2 59 378.6 0.0035 288 30 0.720 4.297 4.302 20.484 166 2 60 756.3 0.0026 280 19 0.720 6.080 6.072 20.484 167 2 60 756.3 0.0026 280 19 0.720 20.484 6.080 6.072 168 1 28 404.9 0.0349 60 21 0.720 25.249 5.120 3.132 169 4 63 1134.4 0.0027 468 8 0.776 30.726 6.072 6.080 170 2 60 756.3 0.0026 336 19 0.789 6.080 20.484 6.072 171 4 64 756.3 0.0027 400 16 0.805 6.072 6.080 20.484 172 2 60 757.2 0.0027 288 24 0.823 20.484 8.604 4.297 173 5 62 756.2 0.0014 760 16 0.845 10.240 12.152 6.077 174 5 62 756.2 0.0014 760 16 0.845 6.077 12.152 10.240 175 5 62 756.2 0.0014 820 16 0.877 12.152 10.240 6.077 176 5 62 756.2 0.0014 820 16 0.877 6.077 10.240 12.152 177 2 60 757.2 0.0027 336 25 0.907 4.297 20.484 8.604 178 2 25 378.6 0.0035 464 30 0.913 4.297 4.302 20.484 179 5 62 756.2 0.0014 940 16 0.939 10.240 6.077 12.152 180 5 62 756.2 0.0014 940 16 0.939 12.152 6.077 10.240 181 1 28 404.3 0.0711 68 18 0.947 25.216 3.132 5.119 182 5 62 378.6 0.0035 512 30 0.959 20.484 4.302 4.297 183 4 63 1134.4 0.0027 756 8 0.986 6.072 6.080 30.726 184 5 62 757.1 0.0021 740 16 0.994 8.593 10.240 8.604 185 5 62 757.1 0.0021 800 16 1.033 8.593 8.604 10.240 186 5 62 757.1 0.0021 800 16 1.033 10.240 8.604 8.593 187 5 62 756.3 0.0026 680 19 1.122 6.080 20.484 6.072 188 4 63 1134.4 0.0027 1044 8 1.158 6.072 30.726 6.080 189 1 28 404.3 0.0370 200 20 1.314 3.132 25.216 5.119 190 5 62 757.2 0.0027 680 28 1.362 4.297 20.484 8.604 191 5 62 757.2 0.0027 680 29 1.386 8.604 20.484 4.297 192 5 62 756.3 0.0026 1100 19 1.427 6.080 6.072 20.484 193 5 62 756.3 0.0026 1100 19 1.427 20.484 6.080 6.072 194 1 26 404.3 0.0370 280 20 1.555 5.119 25.216 3.132 195 2 25 404.3 0.0306 300 22 1.563 5.119 25.216 3.132 196 1 26 404.9 0.0349 300 21 1.610 3.132 5.120 25.249 197 2 25 404.3 0.0306 324 22 1.624 3.132 25.216 5.119 198 5 62 757.2 0.0027 1160 30 1.840 8.604 4.297 20.484 199 4 63 1164.6 0.0137 468 16 2.065 17.880 5.344 12.189 200 2 25 404.3 0.0306 564 22 2.143 3.132 5.119 25.216 201 3 55 404.3 0.0775 420 16 2.304 3.132 25.216 5.119 202 3 55 404.3 0.0775 420 16 2.304 25.216 3.132 5.119 203 4 63 1164.6 0.0175 756 17 2.979 5.344 17.880 12.189 [Pair 1/203] vol=377.9 ų, spg=69, dims= 6.078 10.236 6.075: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] ID 1-3: * 20 4 69 Fmmm 10.68 8f 4a 8i , vol=377.9 ų 0.976, -5.379, 0.169, 0.047 14.321, 0.979, 0.232, -4.3, 9.1s [best-energy-ok] ID 2-6: * 20 4 69 Fmmm 10.68 8f 4a 8i , vol=377.9 ų 0.976, -5.379, 0.169, 0.047 14.321, 0.979, 0.232, -4.3, 2.0s [best-energy-ok] Metrics: Wr=14.3207, R2=0.9790, Chi2=0.2317, score=-4.3061, accepted=False, E=-5.3791, dE=0.0000 Final refinement results: Wr=14.3207, R2=0.9790, Chi2=0.2317 Best structure saved to 0510/cifs/Match_Au2GdSi2_69.cif WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['4a'], ['8f']] ID 3-3: * 20 4 69 Fmmm 10.68 8i 4a 8f , vol=377.9 ų 0.740, -4.516, 0.168, 0.060 ID 4-4: * 20 4 69 Fmmm 10.68 8i 4a 8f , vol=377.9 ų 0.740, -4.516, 0.166, 0.077 ID 5-5: * 20 4 69 Fmmm 10.68 8i 4a 8f , vol=377.9 ų 0.740, -4.516, 0.166, 0.077 ID 6-6: * 20 4 69 Fmmm 10.68 8i 4a 8f , vol=377.9 ų 0.740, -4.516, 0.168, 0.060 [Pair 2/203] vol=377.9 ų, spg=69, dims= 10.236 6.078 6.075: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] ID 7-3: * 20 4 69 Fmmm 10.68 8f 4a 8i , vol=377.9 ų 0.976, -5.379, 0.169, 0.047 14.321, 0.979, 0.232, -4.3, 1.9s [best-energy-ok] ID 8-6: * 20 4 69 Fmmm 10.68 8f 4a 8i , vol=377.9 ų 0.976, -5.379, 0.169, 0.047 14.321, 0.979, 0.232, -4.3, 2.0s Metrics: Wr=14.3207, R2=0.9790, Chi2=0.2317, score=-4.3061, accepted=False, E=-5.3791, dE=0.0000 Final refinement results: Wr=14.3207, R2=0.9790, Chi2=0.2317 Best structure saved to 0510/cifs/Match_Au2GdSi2_69.cif WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['4a'], ['8f']] ID 9-3: * 20 4 69 Fmmm 10.68 8i 4a 8f , vol=377.9 ų 0.740, -4.516, 0.168, 0.060 ID 10-4: * 20 4 69 Fmmm 10.68 8i 4a 8f , vol=377.9 ų 0.740, -4.516, 0.166, 0.077 ID 11-5: * 20 4 69 Fmmm 10.68 8i 4a 8f , vol=377.9 ų 0.740, -4.516, 0.166, 0.077 ID 12-6: * 20 4 69 Fmmm 10.68 8i 4a 8f , vol=377.9 ų 0.740, -4.516, 0.168, 0.060 [Pair 3/203] vol=189.0 ų, spg=58, dims= 4.297 4.297 10.235: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['2d'], ['4g']] [Pair 4/203] vol=377.9 ų, spg=69, dims= 6.078 6.075 10.236: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['4a'], ['8i']] ID 13-4: * 20 4 69 Fmmm 10.68 8f 4a 8i , vol=377.9 ų 0.988, -6.876, 0.001, 0.252 3.758, 0.999, 0.016, -0.0, 1.5s [best-energy-ok] ID 14-5: * 20 4 69 Fmmm 10.68 8f 4a 8i , vol=377.9 ų 0.988, -6.877, 0.001, 0.004 3.757, 0.999, 0.016, -0.0, 1.5s [best-energy-ok] ID 15-8: * 20 4 69 Fmmm 10.68 8f 4a 8i , vol=377.9 ų 0.988, -6.877, 0.001, 0.004 3.757, 0.999, 0.016, -0.0, 1.6s ID 16-9: * 20 4 69 Fmmm 10.68 8f 4a 8i , vol=377.9 ų 0.988, -6.876, 0.001, 0.252 3.758, 0.999, 0.016, -0.0, 1.4s Metrics: Wr=3.7571, R2=0.9986, Chi2=0.0160, score=-0.0082, accepted=True, E=-6.8769, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.7571, R2=0.9986, Chi2=0.0160 Best structure saved to 0510/cifs/Match_Au2GdSi2_69.cif Accepted solution: spg=69, Wr=3.7571, R2=0.9986, Chi2=0.0160, score=-0.0082, E=-6.8769, dE=0.0000, Good fit found early: spg=69, R2=0.9986, Chi2=0.0160, dE_global=0.0000. Stopping search after pair 4/203 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 44.9s 2) Structure inference: 2m 19.9s Total: 12m 04.8s Best solution: spg=69, Wr=3.7571, R2=0.9986, Chi2=0.0160, score=-0.0082, E=-6.8769, dE=0.0000, Return best result in spg=69. Best inferred-SG score observed: -0.0082