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Er2O2Sb_44
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaEr2O2Sb
Crystal Systemorthorhombic
Input SG44
Solved SG58
R20.9988
Chi20.0247
Rwp/Wr3.4698
Statusaccepted
Valid Structures18
Candidates646
Total Time40m 12.4s
Search Details
Phase 1 SGs160
Phase 2 Pairs267
Refined Structures16
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
217 2 60 779.9 0.0351 244 30 2.680 7.678 7.641 13.294 218 4 63 1029.1 0.0178 522 18 2.685 13.294 4.198 18.441 219 1 64 1392.3 0.0579 174 16 2.737 16.779 3.821 21.718 220 5 62 389.4 0.0517 615 18 2.748 3.837 3.821 26.556 221 2 60 838.4 0.0192 392 30 2.767 6.866 26.556 4.599 222 1 64 1356.0 0.0471 223 17 2.897 3.821 17.797 19.941 223 4 64 787.6 0.0998 242 15 2.927 13.294 5.930 9.990 224 1 64 1392.3 0.0535 190 18 2.928 21.718 16.779 3.821 225 2 25 390.8 0.0660 480 22 2.950 8.657 2.175 20.751 226 2 63 838.4 0.0460 280 24 2.981 4.599 6.866 26.556 227 1 64 1392.3 0.0535 210 17 2.996 16.779 21.718 3.821 228 4 63 1146.0 0.0215 456 20 3.003 22.229 3.878 13.294 229 4 64 787.6 0.0606 370 16 3.056 5.930 13.294 9.990 230 17 12 387.8 0.0462 1240 12 3.080 5.386 5.416 17.057 51.210 231 1 64 1392.3 0.0579 226 17 3.210 3.821 16.779 21.718 232 2 63 838.4 0.0664 256 23 3.233 6.866 4.599 26.556 233 4 63 1029.1 0.0176 738 19 3.263 4.198 13.294 18.441 234 5 62 780.7 0.0201 790 22 3.328 3.820 15.372 13.294 235 4 63 1099.7 0.0842 480 8 3.414 13.294 8.855 9.342 236 5 62 775.3 0.0312 660 20 3.451 5.416 26.556 5.391 237 4 63 1099.7 0.0842 492 8 3.457 13.294 9.342 8.855 238 5 62 776.1 0.0229 730 24 3.504 10.779 13.294 5.416 239 5 62 776.1 0.0229 730 24 3.504 5.416 13.294 10.779 240 4 64 838.4 0.0460 480 20 3.577 4.599 6.866 26.556 241 4 63 1099.7 0.0842 528 8 3.581 9.342 8.855 13.294 242 1 64 1399.4 0.0703 222 19 3.632 7.343 23.762 8.020 243 5 8 342.8 0.2137 502 14 3.652 3.884 13.278 6.757 79.640 244 4 63 1099.7 0.0842 552 8 3.661 8.855 9.342 13.294 245 5 62 776.1 0.0229 820 24 3.714 13.294 10.779 5.416 246 5 62 776.1 0.0229 820 24 3.714 5.416 10.779 13.294 247 4 63 1099.7 0.0842 588 8 3.779 9.342 13.294 8.855 248 4 63 1099.7 0.0842 600 8 3.817 8.855 13.294 9.342 249 3 15 1124.6 0.0301 1112 10 3.849 4.490 34.823 8.746 55.320 250 4 63 998.9 0.0298 636 21 3.863 7.343 15.639 8.698 251 4 64 838.4 0.0664 448 19 3.905 6.866 4.599 26.556 252 5 62 780.7 0.0201 1150 22 4.015 15.372 3.820 13.294 253 5 62 776.1 0.0229 970 24 4.039 13.294 5.416 10.779 254 5 62 776.1 0.0229 970 24 4.039 10.779 5.416 13.294 255 4 63 1133.7 0.0299 762 19 4.302 13.294 21.879 3.898 256 4 63 1146.0 0.0214 912 21 4.344 3.878 22.229 13.294 257 4 63 1150.0 0.0320 804 18 4.460 3.878 13.294 22.306 258 17 12 342.8 0.2137 814 14 4.651 3.884 13.278 6.757 79.640 259 5 62 775.3 0.0312 1290 20 4.825 26.556 5.416 5.391 260 5 62 775.3 0.0312 1290 20 4.825 5.416 5.391 26.556 261 4 63 1011.7 0.0566 750 17 4.939 3.821 13.278 19.941 262 4 63 1150.0 0.0749 564 17 5.107 13.294 3.878 22.306 263 5 62 838.4 0.0440 1260 23 6.083 4.599 6.866 26.556 264 5 62 838.4 0.0440 1320 23 6.226 6.866 4.599 26.556 265 5 62 823.3 0.0949 840 22 6.552 7.924 8.508 12.211 266 4 63 1119.2 0.0518 966 23 6.570 5.416 27.088 7.629 267 5 62 823.3 0.0949 870 22 6.668 8.508 7.924 12.211 [Pair 1/267] vol=194.7 ų, spg=58, dims= 3.837 3.821 13.278: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['4g'], ['2d']] [Pair 2/267] vol=194.7 ų, spg=59, dims= 13.278 3.837 3.821: 1 WP choices. WP #1: spg=59, count=4, dof=5, n_wps=3, wyckoff=[['4e'], ['4e'], ['2a']] [Pair 3/267] vol=194.7 ų, spg=44, dims= 13.278 3.837 3.821: 1 WP choices. WP #1: spg=44, count=9, dof=5, n_wps=3, wyckoff=[['4d'], ['4d'], ['2a']] [Pair 4/267] vol=194.7 ų, spg=31, dims= 13.278 3.837 3.821: 1 WP choices. WP #1: spg=31, count=5, dof=10, n_wps=5, wyckoff=[['2a', '2a'], ['2a', '2a'], ['2a']] [Pair 5/267] vol=194.7 ų, spg=58, dims= 3.837 13.278 3.821: 1 WP choices. WP #1: spg=58, count=1, dof=4, n_wps=3, wyckoff=[['4g'], ['4g'], ['2d']] ID 1-1: * 10 7 58 Pnnm 8.33 4g 4g 2d , vol=194.7 ų 0.814, -7.208, 0.075, 0.075 70.737, 0.487, 10.260, -29.6, 13.4s [best-energy-ok] ID 2-2: * 10 7 58 Pnnm 8.33 4g 4g 2d , vol=194.7 ų 0.814, -7.208, 0.074, 0.063 70.887, 0.485, 10.303, -29.7, 4.0s ID 3-3: * 10 7 58 Pnnm 8.33 4g 4g 2d , vol=194.7 ų 0.989, -7.387, 0.003, 0.084 3.484, 0.999, 0.025, 0.1, 3.6s [best-energy-ok] ID 4-5: * 10 7 58 Pnnm 8.33 4g 4g 2d , vol=194.7 ų 0.815, -7.209, 0.074, 0.069 69.581, 0.504, 9.927, -29.1, 45.8s ID 5-6: * 10 7 58 Pnnm 8.33 4g 4g 2d , vol=194.7 ų 0.764, -6.517, 0.015, 0.072 ID 6-8: * 10 7 58 Pnnm 8.33 4g 4g 2d , vol=194.7 ų 0.856, -6.056, 0.049, 0.059 61.380, 0.614, 7.725, -25.2, 1.9s ID 7-9: * 10 7 58 Pnnm 8.33 4g 4g 2d , vol=194.7 ų 0.844, -6.055, 0.048, 0.088 63.089, 0.592, 8.161, -26.0, 2.3s ID 8-10: * 10 7 58 Pnnm 8.33 4g 4g 2d , vol=194.7 ų 0.815, -7.209, 0.074, 0.075 69.909, 0.499, 10.021, -29.2, 25.1s ID 9-11: * 10 7 58 Pnnm 8.33 4g 4g 2d , vol=194.7 ų 0.813, -7.208, 0.075, 0.089 70.582, 0.489, 10.215, -29.5, 7.2s ID 10-13: * 10 7 58 Pnnm 8.33 4g 4g 2d , vol=194.7 ų 0.990, -7.390, 0.005, 0.068 3.470, 0.999, 0.025, 0.1, 3.7s [best-energy-ok] ID 11-15: * 10 7 58 Pnnm 8.33 4g 4g 2d , vol=194.7 ų 0.874, -6.056, 0.050, 0.077 56.998, 0.667, 6.662, -23.1, 2.4s ID 12-16: * 10 7 58 Pnnm 8.33 4g 4g 2d , vol=194.7 ų 0.814, -7.205, 0.073, 0.241 71.165, 0.481, 10.384, -29.8, 3.9s ID 13-17: * 10 7 58 Pnnm 8.33 4g 4g 2d , vol=194.7 ų 0.990, -7.390, 0.005, 0.044 3.500, 0.999, 0.025, 0.1, 3.4s ID 14-20: * 10 7 58 Pnnm 8.33 4g 4g 2d , vol=194.7 ų 0.814, -7.207, 0.074, 0.084 70.365, 0.492, 10.152, -29.4, 17.4s ID 15-22: * 10 7 58 Pnnm 8.33 4g 4g 2d , vol=194.7 ų 0.814, -7.209, 0.075, 0.080 70.900, 0.485, 10.307, -29.7, 4.6s ID 16-26: * 10 7 58 Pnnm 8.33 4g 4g 2d , vol=194.7 ų 0.764, -6.518, 0.015, 0.034 ID 17-29: * 10 7 58 Pnnm 8.33 4g 4g 2d , vol=194.7 ų 0.815, -7.208, 0.074, 0.082 69.887, 0.499, 10.015, -29.2, 21.0s ID 18-32: * 10 7 58 Pnnm 8.33 4g 4g 2d , vol=194.7 ų 0.812, -7.205, 0.075, 0.176 70.591, 0.489, 10.218, -29.5, 22.4s Metrics: Wr=3.4698, R2=0.9988, Chi2=0.0247, score=0.1053, accepted=True, E=-7.3904, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.4698, R2=0.9988, Chi2=0.0247 Best structure saved to 0510/cifs/Match_Er2O2Sb_58.cif Accepted solution: spg=58, Wr=3.4698, R2=0.9988, Chi2=0.0247, score=0.1053, E=-7.3904, dE=0.0000, Good fit found early: spg=58, R2=0.9988, Chi2=0.0247, dE_global=0.0000. Stopping search after pair 5/267 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 16.2s 2) Structure inference: 28m 56.2s Total: 40m 12.4s Best solution: spg=58, Wr=3.4698, R2=0.9988, Chi2=0.0247, score=0.1053, E=-7.3904, dE=0.0000, Return best result in spg=58. Best inferred-SG score observed: 0.1053