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Ag2Si2Sr_139
Solved Structure
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Energy-R2 Fit
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FormulaAg2Si2Sr
Crystal Systemtetragonal
Input SG139
Solved SG69
R20.9984
Chi20.0165
Rwp/Wr3.9729
Statusaccepted
Valid Structures12
Candidates480
Total Time13m 53.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs203
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
154 5 62 827.6 0.0021 940 16 1.142 12.519 6.251 10.576 155 1 28 372.2 0.0500 164 17 1.160 5.413 24.961 2.755 156 2 60 853.0 0.0084 352 15 1.189 18.716 16.544 2.755 157 2 59 414.4 0.0324 165 23 1.192 4.421 21.212 4.419 158 5 62 826.8 0.0022 740 24 1.231 8.834 10.580 8.846 159 2 60 853.0 0.0084 360 16 1.238 16.544 18.716 2.755 160 1 19 414.4 0.0324 145 29 1.250 4.419 21.212 4.421 161 5 62 827.6 0.0021 760 25 1.266 6.251 12.519 10.576 162 5 62 826.8 0.0022 800 24 1.297 10.580 8.846 8.834 163 5 62 826.8 0.0022 800 26 1.331 8.834 8.846 10.580 164 5 62 827.6 0.0021 820 26 1.340 12.519 10.576 6.251 165 4 64 828.8 0.0228 242 13 1.355 21.212 8.842 4.419 166 1 28 440.8 0.0481 200 17 1.373 3.222 25.748 5.314 167 5 62 827.6 0.0021 820 28 1.389 6.251 10.576 12.519 168 1 28 414.4 0.0332 234 23 1.433 4.421 4.419 21.212 169 1 61 828.8 0.0213 165 24 1.456 8.842 4.419 21.212 170 1 61 828.8 0.0213 165 24 1.456 4.419 21.212 8.842 171 1 61 828.8 0.0213 165 24 1.456 21.212 8.842 4.419 172 1 31 414.4 0.0324 250 23 1.468 4.421 4.419 21.212 173 1 26 414.4 0.0332 250 23 1.481 4.421 4.419 21.212 174 2 25 372.2 0.0500 272 17 1.494 24.961 5.413 2.755 175 1 26 372.2 0.0500 290 17 1.543 2.755 24.961 5.413 176 1 26 372.2 0.0500 290 17 1.543 2.755 5.413 24.961 177 2 25 372.2 0.0500 308 17 1.590 24.961 2.755 5.413 178 1 26 440.8 0.0481 280 17 1.625 5.314 25.748 3.222 179 1 31 414.4 0.0324 250 29 1.641 4.419 21.212 4.421 180 2 25 440.8 0.0480 300 18 1.726 25.748 5.314 3.222 181 2 25 414.4 0.0324 280 29 1.737 4.419 21.212 4.421 182 2 25 440.8 0.0480 324 18 1.794 25.748 3.222 5.314 183 2 59 414.4 0.0324 301 29 1.800 4.419 4.421 21.212 184 5 62 414.4 0.0332 533 17 1.873 21.212 4.421 4.419 185 3 55 372.2 0.0500 435 17 1.889 24.961 5.413 2.755 186 3 55 372.2 0.0500 435 17 1.889 5.413 24.961 2.755 187 2 60 828.8 0.0208 296 25 1.969 21.212 8.842 4.419 188 2 63 800.8 0.0694 176 17 2.010 8.311 8.794 10.957 189 5 62 853.0 0.0084 900 17 2.017 2.755 18.716 16.544 190 5 62 853.0 0.0083 960 17 2.070 2.755 16.544 18.716 191 2 25 372.2 0.0500 536 17 2.097 5.413 2.755 24.961 192 2 60 828.8 0.0197 348 26 2.126 4.419 21.212 8.842 193 2 25 414.4 0.0324 484 29 2.283 4.419 4.421 21.212 194 2 164 840.6 0.0299 528 14 2.324 6.252 24.836 195 2 60 800.8 0.0694 240 17 2.347 8.311 8.794 10.957 196 2 25 440.8 0.0480 564 18 2.367 5.314 3.222 25.748 197 5 62 853.0 0.0077 1380 20 2.610 18.716 2.755 16.544 198 5 62 853.0 0.0079 1380 20 2.627 16.544 2.755 18.716 199 5 62 828.8 0.0197 690 29 3.155 8.842 21.212 4.419 200 5 62 828.8 0.0208 690 28 3.175 4.419 21.212 8.842 201 5 62 800.8 0.0694 740 17 4.121 8.794 10.957 8.311 202 5 62 800.8 0.0694 800 17 4.285 10.957 8.311 8.794 203 4 63 1201.7 0.0409 996 22 5.356 5.381 28.823 7.748 [Pair 1/203] vol=412.9 ų, spg=69, dims= 6.251 10.571 6.248: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['8i'], ['4a']] ID 1-3: * 20 4 69 Fmmm 5.78 8f 8i 4a , vol=412.9 ų 0.959, -2.210, 0.154, 0.011 21.264, 0.953, 0.473, -7.2, 15.7s [best-energy-ok] ID 2-6: * 20 4 69 Fmmm 5.78 8f 8i 4a , vol=412.9 ų 0.959, -2.210, 0.154, 0.011 21.264, 0.953, 0.473, -7.2, 2.2s Metrics: Wr=21.2636, R2=0.9533, Chi2=0.4735, score=-7.1701, accepted=False, E=-2.2097, dE=0.0000 Final refinement results: Wr=21.2636, R2=0.9533, Chi2=0.4735 Best structure saved to 0510/cifs/Match_Ag2Si2Sr_69.cif WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['8f'], ['4a']] ID 3-3: * 20 4 69 Fmmm 5.78 8i 8f 4a , vol=412.9 ų 0.780, -1.644, 0.151, 0.085 ID 4-6: * 20 4 69 Fmmm 5.78 8i 8f 4a , vol=412.9 ų 0.780, -1.644, 0.151, 0.085 [Pair 2/203] vol=412.9 ų, spg=69, dims= 10.571 6.251 6.248: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['8i'], ['4a']] ID 5-3: * 20 4 69 Fmmm 5.78 8f 8i 4a , vol=412.9 ų 0.959, -2.210, 0.154, 0.011 21.264, 0.953, 0.473, -7.2, 2.5s [best-energy-ok] ID 6-6: * 20 4 69 Fmmm 5.78 8f 8i 4a , vol=412.9 ų 0.959, -2.210, 0.154, 0.011 21.264, 0.953, 0.473, -7.2, 2.7s Metrics: Wr=21.2636, R2=0.9533, Chi2=0.4735, score=-7.1701, accepted=False, E=-2.2097, dE=0.0000 Final refinement results: Wr=21.2636, R2=0.9533, Chi2=0.4735 Best structure saved to 0510/cifs/Match_Ag2Si2Sr_69.cif WP #2: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8i'], ['8f'], ['4a']] ID 7-3: * 20 4 69 Fmmm 5.78 8i 8f 4a , vol=412.9 ų 0.780, -1.644, 0.151, 0.085 ID 8-6: * 20 4 69 Fmmm 5.78 8i 8f 4a , vol=412.9 ų 0.780, -1.644, 0.151, 0.085 [Pair 3/203] vol=206.5 ų, spg=58, dims= 4.419 4.421 10.570: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['4g'], ['2d']] [Pair 4/203] vol=412.9 ų, spg=69, dims= 6.251 6.248 10.571: 2 WP choices. WP #1: spg=69, count=1, dof=1, n_wps=3, wyckoff=[['8f'], ['8i'], ['4a']] ID 9-4: * 20 4 69 Fmmm 5.78 8f 8i 4a , vol=412.9 ų 0.984, -3.941, 0.000, 0.073 3.973, 0.998, 0.017, -0.1, 2.2s [best-energy-ok] ID 10-5: * 20 4 69 Fmmm 5.78 8f 8i 4a , vol=412.9 ų 0.984, -3.941, 0.000, 0.011 3.973, 0.998, 0.017, -0.1, 2.2s [best-energy-ok] ID 11-8: * 20 4 69 Fmmm 5.78 8f 8i 4a , vol=412.9 ų 0.984, -3.941, 0.000, 0.011 3.973, 0.998, 0.017, -0.1, 2.3s ID 12-9: * 20 4 69 Fmmm 5.78 8f 8i 4a , vol=412.9 ų 0.984, -3.941, 0.000, 0.073 3.973, 0.998, 0.017, -0.1, 2.1s Metrics: Wr=3.9729, R2=0.9984, Chi2=0.0165, score=-0.0949, accepted=True, E=-3.9407, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.9729, R2=0.9984, Chi2=0.0165 Best structure saved to 0510/cifs/Match_Ag2Si2Sr_69.cif Accepted solution: spg=69, Wr=3.9729, R2=0.9984, Chi2=0.0165, score=-0.0949, E=-3.9407, dE=0.0000, Good fit found early: spg=69, R2=0.9984, Chi2=0.0165, 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: 11m 35.7s 2) Structure inference: 2m 18.1s Total: 13m 53.7s Best solution: spg=69, Wr=3.9729, R2=0.9984, Chi2=0.0165, score=-0.0949, E=-3.9407, dE=0.0000, Return best result in spg=69. Best inferred-SG score observed: -0.0949