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EuRh2Si2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaEuRh2Si2
Crystal Systemtetragonal
Input SG139
Solved SG58
R20.9984
Chi20.0188
Rwp/Wr3.9974
Statusaccepted
Valid Structures16
Candidates583
Total Time14m 23.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs263
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
205 2 25 358.0 0.0745 288 17 1.623 5.567 6.222 10.335 206 1 19 369.4 0.0789 155 30 1.624 3.007 5.301 23.176 207 1 33 369.4 0.0789 155 30 1.624 23.176 5.301 3.007 208 1 64 1453.0 0.0526 213 7 1.631 10.335 4.529 31.043 209 1 64 1331.0 0.0783 272 4 1.636 4.187 30.724 10.348 210 2 60 719.6 0.0253 240 26 1.670 10.335 8.391 8.298 211 2 60 715.0 0.0229 236 29 1.671 10.335 5.603 12.348 212 1 64 1493.2 0.0635 252 5 1.679 4.148 10.335 34.831 213 1 28 369.4 0.0789 168 30 1.691 5.301 23.176 3.007 214 4 38 358.0 0.0745 314 17 1.695 6.222 5.567 10.335 215 4 63 1102.9 0.0155 726 8 1.705 6.793 5.241 30.977 216 1 64 1453.0 0.0526 237 7 1.721 4.529 10.335 31.043 217 4 63 1102.9 0.0155 750 8 1.733 5.241 6.793 30.977 218 2 59 369.4 0.0948 186 25 1.754 3.007 23.176 5.301 219 1 28 369.4 0.0789 188 30 1.789 3.007 23.176 5.301 220 1 64 1493.2 0.0635 288 5 1.795 10.335 34.831 4.148 221 2 63 729.7 0.0692 176 18 1.807 8.341 8.733 10.017 222 1 64 1453.0 0.0526 267 7 1.826 10.335 31.043 4.529 223 1 64 1493.2 0.0635 300 5 1.832 4.148 34.831 10.335 224 2 63 747.1 0.0570 220 17 1.841 7.022 5.141 20.695 225 2 60 729.7 0.0284 240 29 1.858 8.341 8.733 10.017 226 1 64 1453.0 0.0526 279 7 1.867 4.529 31.043 10.335 227 2 60 747.1 0.0245 276 30 1.929 7.022 5.141 20.695 228 5 62 657.0 0.0041 1450 28 1.966 31.043 5.102 4.148 229 2 60 729.7 0.0347 240 29 2.012 10.017 8.341 8.733 230 2 60 657.0 0.0344 336 23 2.013 31.043 4.148 5.102 231 4 63 1102.9 0.0155 1026 8 2.027 6.793 30.977 5.241 232 4 63 1102.9 0.0155 1038 8 2.039 5.241 30.977 6.793 233 5 62 657.0 0.0049 1450 27 2.075 4.148 5.102 31.043 234 1 31 369.4 0.0789 260 30 2.104 5.301 23.176 3.007 235 1 26 369.4 0.0789 260 30 2.104 5.301 23.176 3.007 236 1 28 369.4 0.0948 260 26 2.113 3.007 5.301 23.176 237 2 63 657.0 0.0519 412 15 2.147 4.148 31.043 5.102 238 1 31 369.4 0.0948 280 25 2.152 3.007 5.301 23.176 239 1 26 369.4 0.0789 280 30 2.183 3.007 5.301 23.176 240 1 31 369.4 0.0789 280 30 2.183 3.007 23.176 5.301 241 1 26 369.4 0.0789 280 30 2.183 3.007 23.176 5.301 242 4 64 729.7 0.0718 300 15 2.197 8.341 8.733 10.017 243 2 25 369.4 0.0789 284 30 2.199 5.301 23.176 3.007 244 4 64 747.1 0.0570 384 14 2.221 7.022 5.141 20.695 245 2 25 369.4 0.0789 308 30 2.290 3.007 23.176 5.301 246 2 59 369.4 0.0789 324 30 2.349 5.301 3.007 23.176 247 2 60 657.0 0.0343 444 24 2.361 4.148 31.043 5.102 248 3 57 369.4 0.0789 328 30 2.363 5.301 23.176 3.007 249 2 59 369.4 0.0789 330 30 2.370 3.007 5.301 23.176 250 2 164 710.0 0.0354 500 20 2.416 5.944 23.205 251 3 57 369.4 0.0948 400 23 2.471 23.176 5.301 3.007 252 1 64 1293.9 0.0649 210 18 2.563 7.701 22.973 7.314 253 5 62 719.6 0.0353 740 16 2.659 8.298 10.335 8.391 254 3 55 369.4 0.0789 420 30 2.674 5.301 23.176 3.007 255 3 55 369.4 0.0789 420 30 2.674 23.176 5.301 3.007 256 5 62 719.6 0.0353 800 16 2.765 10.335 8.391 8.298 257 5 62 369.4 0.0948 594 22 2.947 5.301 3.007 23.176 258 2 25 369.4 0.0789 524 30 2.987 3.007 5.301 23.176 259 5 62 657.0 0.0344 670 27 3.071 5.102 31.043 4.148 260 5 62 651.4 0.0204 1340 21 3.107 23.185 2.650 10.601 261 5 62 651.4 0.0204 1340 22 3.177 10.601 2.650 23.185 262 5 62 369.4 0.0789 594 30 3.180 23.176 3.007 5.301 263 5 62 657.0 0.0517 1480 18 4.427 5.102 4.148 31.043 [Pair 1/263] vol=177.8 ų, spg=58, dims= 4.148 4.149 10.333: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['2d'], ['4g'], ['4g']] ID 1-2: * 10 7 58 Pnnm 7.73 2d 4g 4g , vol=177.8 ų 0.439, -4.074, 0.054, 0.071 [Pair 2/263] vol=177.8 ų, spg=59, dims= 10.333 4.148 4.149: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['2a'], ['4e'], ['4e']] [Pair 3/263] vol=177.8 ų, spg=58, dims= 4.148 10.333 4.149: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['2d'], ['4g'], ['4g']] ID 2-1: * 10 7 58 Pnnm 7.73 2d 4g 4g , vol=177.8 ų 0.608, -7.602, 0.130, 0.092 ID 3-2: * 10 7 58 Pnnm 7.73 2d 4g 4g , vol=177.8 ų 0.982, -8.164, 0.010, 0.096 4.000, 0.998, 0.019, -0.1, 9.3s [best-energy-ok] ID 4-4: * 10 7 58 Pnnm 7.73 2d 4g 4g , vol=177.8 ų 0.982, -8.161, 0.012, 0.087 3.998, 0.998, 0.019, -0.1, 3.1s [best-energy-ok] ID 5-9: * 10 7 58 Pnnm 7.73 2d 4g 4g , vol=177.8 ų 0.565, -6.057, 0.180, 0.060 ID 6-10: * 10 7 58 Pnnm 7.73 2d 4g 4g , vol=177.8 ų 0.982, -8.164, 0.014, 0.084 3.997, 0.998, 0.019, -0.1, 3.4s [best-energy-ok] ID 7-11: * 10 7 58 Pnnm 7.73 2d 4g 4g , vol=177.8 ų 0.982, -8.164, 0.012, 0.034 3.998, 0.998, 0.019, -0.1, 3.5s ID 8-12: * 10 7 58 Pnnm 7.73 2d 4g 4g , vol=177.8 ų 0.692, -7.871, 0.006, 0.083 ID 9-15: * 10 7 58 Pnnm 7.73 2d 4g 4g , vol=177.8 ų 0.691, -7.871, 0.007, 0.036 ID 10-18: * 10 7 58 Pnnm 7.73 2d 4g 4g , vol=177.8 ų 0.982, -8.164, 0.013, 0.085 3.999, 0.998, 0.019, -0.1, 2.6s ID 11-20: * 10 7 58 Pnnm 7.73 2d 4g 4g , vol=177.8 ų 0.690, -7.870, 0.007, 0.063 ID 12-21: * 10 7 58 Pnnm 7.73 2d 4g 4g , vol=177.8 ų 0.694, -7.871, 0.006, 0.097 ID 13-22: * 10 7 58 Pnnm 7.73 2d 4g 4g , vol=177.8 ų 0.982, -8.161, 0.011, 0.096 3.998, 0.998, 0.019, -0.1, 3.1s ID 14-23: * 10 7 58 Pnnm 7.73 2d 4g 4g , vol=177.8 ų 0.982, -8.163, 0.013, 0.050 3.998, 0.998, 0.019, -0.1, 3.0s ID 15-24: * 10 7 58 Pnnm 7.73 2d 4g 4g , vol=177.8 ų 0.692, -7.871, 0.006, 0.083 ID 16-26: * 10 7 58 Pnnm 7.73 2d 4g 4g , vol=177.8 ų 0.693, -6.530, 0.115, 0.077 Metrics: Wr=3.9974, R2=0.9984, Chi2=0.0188, score=-0.1052, accepted=True, E=-8.1639, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.9974, R2=0.9984, Chi2=0.0188 Best structure saved to 0510/cifs/Match_EuRh2Si2_58.cif Accepted solution: spg=58, Wr=3.9974, R2=0.9984, Chi2=0.0188, score=-0.1052, E=-8.1639, dE=0.0002, Good fit found early: spg=58, R2=0.9984, Chi2=0.0188, dE_global=0.0002. Stopping search after pair 3/263 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 49.8s 2) Structure inference: 2m 33.5s Total: 14m 23.3s Best solution: spg=58, Wr=3.9974, R2=0.9984, Chi2=0.0188, score=-0.1052, E=-8.1639, dE=0.0002, Return best result in spg=58. Best inferred-SG score observed: -0.1052