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Ag2GdSi2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAg2GdSi2
Crystal Systemtetragonal
Input SG139
Solved SG58
R20.9982
Chi20.0167
Rwp/Wr4.178
Statusaccepted
Valid Structures17
Candidates524
Total Time26m 26.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs203
Refined Structures5
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
146 6 65 398.1 0.0238 180 18 0.914 10.771 5.199 7.109 147 6 65 398.1 0.0238 180 18 0.914 5.199 10.771 7.109 148 3 57 398.0 0.0232 185 18 0.916 5.199 10.763 7.112 149 3 57 398.0 0.0232 205 18 0.965 10.763 5.199 7.112 150 5 62 758.8 0.0021 710 20 0.994 5.937 11.867 10.771 151 5 62 758.8 0.0021 710 20 0.994 10.771 11.867 5.937 152 3 55 398.0 0.0232 225 18 1.011 10.763 5.199 7.112 153 3 55 398.0 0.0232 225 18 1.011 5.199 10.763 7.112 154 5 62 758.8 0.0021 740 20 1.015 5.937 10.771 11.867 155 5 62 758.8 0.0021 740 20 1.015 11.867 10.771 5.937 156 2 25 398.0 0.0232 236 18 1.035 7.112 10.763 5.199 157 4 38 398.0 0.0232 248 18 1.061 7.112 10.763 5.199 158 2 25 398.0 0.0232 260 18 1.086 10.763 5.199 7.112 159 10 63 398.1 0.0238 266 18 1.111 10.771 5.199 7.109 160 5 62 398.0 0.0232 272 18 1.111 7.112 10.763 5.199 161 5 62 758.8 0.0021 890 20 1.113 10.771 5.937 11.867 162 5 62 758.8 0.0021 890 20 1.113 11.867 5.937 10.771 163 2 25 398.0 0.0232 296 18 1.159 7.112 5.199 10.763 164 4 38 398.0 0.0232 318 18 1.201 7.112 5.199 10.763 165 5 62 398.0 0.0232 329 18 1.222 10.763 7.112 5.199 166 5 62 398.0 0.0232 329 18 1.222 5.199 7.112 10.763 167 5 62 398.0 0.0232 367 18 1.291 7.112 5.199 10.763 168 10 63 398.1 0.0238 386 18 1.338 5.199 10.771 7.109 169 1 19 364.5 0.0943 190 13 1.338 2.691 4.198 32.271 170 1 28 364.5 0.0897 212 17 1.571 4.198 32.271 2.691 171 1 28 364.5 0.0923 232 16 1.615 2.691 32.271 4.198 172 1 31 364.5 0.0923 340 15 1.897 4.198 32.271 2.691 173 1 31 364.5 0.0923 360 15 1.952 2.691 32.271 4.198 174 2 25 364.5 0.0897 328 17 1.954 4.198 32.271 2.691 175 1 26 364.5 0.0923 340 16 1.955 4.198 32.271 2.691 176 2 60 772.0 0.0318 264 25 2.024 13.141 10.771 5.454 177 2 25 364.5 0.0897 352 17 2.024 2.691 32.271 4.198 178 1 26 364.5 0.0897 360 17 2.047 2.691 32.271 4.198 179 2 60 772.0 0.0318 276 25 2.069 10.771 13.141 5.454 180 4 63 1072.0 0.0245 594 10 2.097 10.757 4.198 23.740 181 2 59 364.5 0.0923 434 15 2.143 4.198 2.691 32.271 182 2 59 364.5 0.0923 440 15 2.158 2.691 4.198 32.271 183 4 63 1072.0 0.0245 738 10 2.337 4.198 10.757 23.740 184 2 25 364.5 0.0897 688 17 2.830 2.691 4.198 32.271 185 4 63 1149.0 0.0863 456 9 3.001 16.704 6.386 10.771 186 4 63 1158.8 0.0202 594 25 3.103 7.821 7.427 19.951 187 4 63 1149.0 0.0863 504 9 3.155 16.704 10.771 6.386 188 4 63 1149.0 0.0863 528 9 3.230 10.771 6.386 16.704 189 5 62 772.0 0.0318 730 25 3.365 5.454 13.141 10.771 190 4 63 1149.0 0.0863 624 9 3.511 6.386 10.771 16.704 191 5 62 772.0 0.0318 820 25 3.567 5.454 10.771 13.141 192 4 63 1149.0 0.0863 648 9 3.578 10.771 16.704 6.386 193 4 63 1149.0 0.0863 696 9 3.708 6.386 16.704 10.771 194 5 62 772.0 0.0318 970 25 3.879 10.771 5.454 13.141 195 5 62 772.0 0.0318 970 25 3.879 13.141 5.454 10.771 196 4 63 1169.4 0.0752 450 19 4.026 20.175 5.381 10.771 197 4 63 1158.7 0.1515 504 10 4.163 19.705 10.781 5.454 198 4 63 1158.7 0.1515 720 10 4.976 10.781 19.705 5.454 199 5 62 748.8 0.0467 1520 20 5.014 5.460 4.189 32.743 200 4 63 1169.4 0.0932 570 21 5.180 10.771 5.381 20.175 201 4 63 1169.4 0.0713 810 20 5.419 5.381 20.175 10.771 202 5 62 752.7 0.0599 1490 20 5.499 4.189 5.454 32.944 203 4 63 1169.4 0.0932 690 22 5.827 5.381 10.771 20.175 [Pair 1/203] vol=189.6 ų, spg=58, dims= 4.197 4.198 10.762: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['2d'], ['4g']] [Pair 2/203] vol=189.6 ų, spg=59, dims= 10.762 4.198 4.197: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['4e'], ['2a'], ['4e']] [Pair 3/203] vol=189.6 ų, spg=58, dims= 10.762 4.198 4.197: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['2d'], ['4g']] ID 1-3: * 10 7 58 Pnnm 7.52 4g 2d 4g , vol=189.6 ų 0.695, -6.109, 0.044, 0.041 ID 2-4: * 10 7 58 Pnnm 7.52 4g 2d 4g , vol=189.6 ų 0.519, -5.555, 0.155, 0.078 ID 3-5: * 10 7 58 Pnnm 7.52 4g 2d 4g , vol=189.6 ų 0.982, -6.528, 0.002, 0.075 4.194, 0.998, 0.017, -0.2, 17.0s [best-energy-ok] ID 4-8: * 10 7 58 Pnnm 7.52 4g 2d 4g , vol=189.6 ų 0.573, -5.150, 0.200, 0.179 ID 5-9: * 10 7 58 Pnnm 7.52 4g 2d 4g , vol=189.6 ų 0.982, -6.529, 0.002, 0.064 4.389, 0.998, 0.018, -0.3, 3.3s ID 6-10: * 10 7 58 Pnnm 7.52 4g 2d 4g , vol=189.6 ų 0.694, -6.109, 0.044, 0.061 ID 7-12: * 10 7 58 Pnnm 7.52 4g 2d 4g , vol=189.6 ų 0.561, -5.472, 0.177, 0.092 ID 8-13: * 10 7 58 Pnnm 7.52 4g 2d 4g , vol=189.6 ų 0.519, -5.555, 0.155, 0.078 ID 9-14: * 10 7 58 Pnnm 7.52 4g 2d 4g , vol=189.6 ų 0.982, -6.528, 0.002, 0.054 4.189, 0.998, 0.017, -0.2, 3.8s [best-energy-ok] ID 10-15: * 10 7 58 Pnnm 7.52 4g 2d 4g , vol=189.6 ų 0.698, -6.105, 0.044, 0.085 ID 11-18: * 10 7 58 Pnnm 7.52 4g 2d 4g , vol=189.6 ų 0.593, -3.872, 0.300, 0.069 ID 12-19: * 10 7 58 Pnnm 7.52 4g 2d 4g , vol=189.6 ų 0.519, -5.556, 0.154, 0.055 ID 13-20: * 10 7 58 Pnnm 7.52 4g 2d 4g , vol=189.6 ų 0.982, -6.529, 0.002, 0.087 4.186, 0.998, 0.017, -0.2, 3.3s [best-energy-ok] ID 14-22: * 10 7 58 Pnnm 7.52 4g 2d 4g , vol=189.6 ų 0.694, -6.108, 0.044, 0.085 ID 15-23: * 10 7 58 Pnnm 7.52 4g 2d 4g , vol=189.6 ų 0.528, -5.487, 0.160, 0.170 ID 16-24: * 10 7 58 Pnnm 7.52 4g 2d 4g , vol=189.6 ų 0.982, -6.529, 0.002, 0.056 4.178, 0.998, 0.017, -0.2, 2.7s [best-energy-ok] ID 17-29: * 10 7 58 Pnnm 7.52 4g 2d 4g , vol=189.6 ų nan, -2.927, 0.000, 0.000 Metrics: Wr=4.1780, R2=0.9982, Chi2=0.0167, score=-0.1772, accepted=True, E=-6.5292, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=4.1780, R2=0.9982, Chi2=0.0167 Best structure saved to 0510/cifs/Match_Ag2GdSi2_58.cif Accepted solution: spg=58, Wr=4.1780, R2=0.9982, Chi2=0.0167, score=-0.1772, E=-6.5292, dE=0.0002, Good fit found early: spg=58, R2=0.9982, Chi2=0.0167, dE_global=0.0002. Stopping search after pair 3/203 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 53.8s 2) Structure inference: 13m 32.8s Total: 26m 26.6s Best solution: spg=58, Wr=4.1780, R2=0.9982, Chi2=0.0167, score=-0.1772, E=-6.5292, dE=0.0002, Return best result in spg=58. Best inferred-SG score observed: -0.1772