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F6NaPdRb2_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF6NaPdRb2
Crystal Systemtetragonal
Input SG139
Solved SG87
R20.9983
Chi20.0255
Rwp/Wr4.0311
Statusaccepted
Valid Structures18
Candidates435
Total Time10m 58.1s
Search Details
Phase 1 SGs126
Phase 2 Pairs211
Refined Structures18
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
156 6 63 671.5 0.0116 630 18 1.402 6.102 18.039 6.100 157 1 58 711.0 0.0295 214 25 1.427 6.100 27.015 4.314 158 1 58 711.0 0.0295 214 25 1.427 27.015 6.100 4.314 159 3 47 265.1 0.1000 194 28 1.427 3.200 10.101 8.201 160 3 47 265.1 0.1000 202 28 1.456 3.200 8.201 10.101 161 2 26 249.5 0.1300 300 16 1.464 3.115 14.930 5.365 162 1 47 711.0 0.0603 185 17 1.469 6.100 27.015 4.314 163 1 47 711.0 0.0603 185 17 1.469 27.015 6.100 4.314 164 1 47 711.0 0.0603 185 17 1.469 27.015 4.314 6.100 165 1 47 711.0 0.0603 185 17 1.469 4.314 27.015 6.100 166 1 47 711.0 0.0603 185 17 1.469 6.100 4.314 27.015 167 1 47 711.0 0.0603 185 17 1.469 4.314 6.100 27.015 168 1 58 711.0 0.0465 168 24 1.487 6.100 4.314 27.015 169 1 58 711.0 0.0465 168 24 1.487 4.314 6.100 27.015 170 2 59 653.2 0.0309 304 20 1.491 15.059 13.552 3.200 171 2 59 653.2 0.0309 308 20 1.501 13.552 15.059 3.200 172 1 60 711.0 0.0603 202 17 1.535 6.100 27.015 4.314 173 2 59 656.2 0.0219 404 21 1.539 13.619 3.200 15.059 174 1 58 711.0 0.0603 210 17 1.566 27.015 4.314 6.100 175 1 58 711.0 0.0603 210 17 1.566 4.314 27.015 6.100 176 2 59 656.2 0.0219 424 21 1.577 3.200 13.619 15.059 177 2 26 265.1 0.1139 285 22 1.623 3.200 10.101 8.201 178 1 36 711.0 0.0603 235 17 1.656 6.100 27.015 4.314 179 2 59 653.2 0.0280 384 23 1.724 15.059 3.200 13.552 180 2 35 711.0 0.0603 256 17 1.729 27.015 6.100 4.314 181 1 81 688.4 0.0431 240 26 1.762 7.143 13.494 182 2 59 653.2 0.0280 408 23 1.777 3.200 15.059 13.552 183 2 59 677.7 0.0143 682 26 1.894 5.284 3.735 34.336 184 2 59 677.7 0.0143 686 26 1.900 3.735 5.284 34.336 185 2 59 711.0 0.0295 364 27 1.932 27.015 4.314 6.100 186 4 65 1401.1 0.0101 662 19 2.011 10.246 7.593 18.010 187 2 59 711.0 0.0603 348 17 2.015 27.015 6.100 4.314 188 4 65 711.0 0.0603 355 17 2.035 27.015 6.100 4.314 189 4 65 1401.1 0.0101 680 19 2.038 7.593 10.246 18.010 190 2 59 711.0 0.0295 410 27 2.050 4.314 27.015 6.100 191 2 59 677.1 0.0266 486 26 2.051 11.474 2.771 21.294 192 2 59 677.1 0.0266 504 26 2.089 2.771 11.474 21.294 193 2 35 711.0 0.0603 382 17 2.111 6.100 27.015 4.314 194 2 59 711.0 0.0603 390 17 2.133 6.100 27.015 4.314 195 6 62 671.5 0.0098 1170 28 2.203 6.100 6.102 18.039 196 6 62 671.5 0.0099 1170 28 2.208 18.039 6.100 6.102 197 4 65 1473.7 0.0147 664 16 2.213 9.005 6.274 26.084 198 6 62 653.2 0.0300 901 15 2.216 13.552 15.059 3.200 199 4 65 1473.7 0.0147 682 16 2.243 6.274 9.005 26.084 200 2 64 1473.7 0.0373 450 12 2.312 9.005 6.274 26.084 201 4 65 711.0 0.0603 460 17 2.317 6.100 27.015 4.314 202 6 62 653.2 0.0340 971 15 2.418 15.059 13.552 3.200 203 6 62 653.2 0.0318 901 18 2.472 3.200 15.059 13.552 204 2 59 711.0 0.0603 574 17 2.588 6.100 4.314 27.015 205 2 59 711.0 0.0603 578 17 2.597 4.314 6.100 27.015 206 6 62 653.2 0.0288 1321 20 3.025 15.059 3.200 13.552 207 6 62 711.0 0.0477 757 22 3.058 4.314 27.015 6.100 208 6 63 711.0 0.0603 862 17 3.172 6.100 27.015 4.314 209 6 62 711.0 0.0295 1562 23 3.705 6.100 4.314 27.015 210 6 62 711.0 0.0603 1492 17 4.173 4.314 6.100 27.015 211 6 62 711.0 0.0603 1562 17 4.270 27.015 4.314 6.100 [Pair 1/211] vol=335.0 ų, spg=119, dims= 6.100 9.003: 1 WP choices. WP #1: spg=119, count=1, dof=2, n_wps=6, wyckoff=[['8g', '4e'], ['2d'], ['2c'], ['2b', '2a']] ID 1-4: * 20 4 119 I-4m2 4.11 8g 4e 2d 2c 2b 2a , vol=335.0 ų 0.972, -3.020, 0.085, 0.043 55.899, 0.674, 4.912, -22.3, 10.2s [best-energy-ok] ID 2-5: * 20 4 119 I-4m2 4.11 8g 4e 2d 2c 2b 2a , vol=335.0 ų 0.972, -3.020, 0.085, 0.036 33.657, 0.882, 1.781, -12.5, 2.2s [best-energy-ok] ID 3-8: * 20 4 119 I-4m2 4.11 8g 4e 2d 2c 2b 2a , vol=335.0 ų 0.972, -3.020, 0.085, 0.054 31.916, 0.894, 1.601, -11.7, 2.5s [best-energy-ok] ID 4-11: * 20 4 119 I-4m2 4.11 8g 4e 2d 2c 2b 2a , vol=335.0 ų 0.972, -3.020, 0.085, 0.043 55.899, 0.674, 4.912, -22.3, 2.6s ID 5-13: * 20 4 119 I-4m2 4.11 8g 4e 2d 2c 2b 2a , vol=335.0 ų 0.972, -3.020, 0.085, 0.062 68.011, 0.517, 7.272, -27.9, 2.5s ID 6-14: * 20 4 119 I-4m2 4.11 8g 4e 2d 2c 2b 2a , vol=335.0 ų 0.972, -3.020, 0.085, 0.034 51.332, 0.725, 4.142, -20.3, 2.5s ID 7-16: * 20 4 119 I-4m2 4.11 8g 4e 2d 2c 2b 2a , vol=335.0 ų 0.972, -3.020, 0.086, 0.199 40.537, 0.828, 2.583, -15.5, 2.6s Metrics: Wr=31.9161, R2=0.8936, Chi2=1.6013, score=-11.7463, accepted=False, E=-3.0204, dE=0.0000 Final refinement results: Wr=31.9161, R2=0.8936, Chi2=1.6013 Best structure saved to 0510/cifs/Match_F6NaPdRb2_119.cif [Pair 2/211] vol=335.0 ų, spg=87, dims= 6.100 9.003: 1 WP choices. WP #1: spg=87, count=1, dof=3, n_wps=5, wyckoff=[['8h', '4e'], ['2b'], ['2a'], ['4d']] ID 8-3: * 20 5 87 I4/m 4.11 8h 4e 2b 2a 4d , vol=335.0 ų 0.980, -4.227, 0.001, 0.077 4.031, 0.998, 0.026, -0.1, 3.0s [best-energy-ok] ID 9-4: * 20 5 87 I4/m 4.11 8h 4e 2b 2a 4d , vol=335.0 ų 0.980, -4.225, 0.002, 0.091 4.032, 0.998, 0.026, -0.1, 3.1s ID 10-5: * 20 5 87 I4/m 4.11 8h 4e 2b 2a 4d , vol=335.0 ų 0.979, -4.225, 0.003, 0.079 6.641, 0.995, 0.069, -1.2, 2.8s ID 11-6: * 20 5 87 I4/m 4.11 8h 4e 2b 2a 4d , vol=335.0 ų 0.940, -3.654, 0.060, 0.065 26.250, 0.928, 1.083, -9.3, 5.2s ID 12-8: * 20 5 87 I4/m 4.11 8h 4e 2b 2a 4d , vol=335.0 ų 0.980, -4.224, 0.002, 0.094 4.033, 0.998, 0.026, -0.1, 2.9s ID 13-10: * 20 5 87 I4/m 4.11 8h 4e 2b 2a 4d , vol=335.0 ų 0.946, -4.017, 0.058, 0.100 23.489, 0.942, 0.867, -8.2, 2.8s ID 14-14: * 20 5 87 I4/m 4.11 8h 4e 2b 2a 4d , vol=335.0 ų 0.980, -4.224, 0.002, 0.082 4.032, 0.998, 0.026, -0.1, 3.1s ID 15-15: * 20 5 87 I4/m 4.11 8h 4e 2b 2a 4d , vol=335.0 ų 0.940, -3.654, 0.061, 0.086 27.960, 0.918, 1.229, -10.1, 3.8s ID 16-18: * 20 5 87 I4/m 4.11 8h 4e 2b 2a 4d , vol=335.0 ų 0.946, -4.017, 0.059, 0.100 23.489, 0.942, 0.867, -8.2, 2.9s ID 17-19: * 20 5 87 I4/m 4.11 8h 4e 2b 2a 4d , vol=335.0 ų 0.946, -4.017, 0.058, 0.048 23.489, 0.942, 0.867, -8.2, 2.9s ID 18-20: * 20 5 87 I4/m 4.11 8h 4e 2b 2a 4d , vol=335.0 ų 0.979, -4.225, 0.003, 0.079 6.641, 0.995, 0.069, -1.2, 3.1s Metrics: Wr=4.0311, R2=0.9983, Chi2=0.0255, score=-0.1201, accepted=True, E=-4.2265, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.0311, R2=0.9983, Chi2=0.0255 Best structure saved to 0510/cifs/Match_F6NaPdRb2_87.cif Accepted solution: spg=87, Wr=4.0311, R2=0.9983, Chi2=0.0255, score=-0.1201, E=-4.2265, dE=0.0000, Good fit found early: spg=87, R2=0.9983, Chi2=0.0255, dE_global=0.0000. Stopping search after pair 2/211 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 52.8s 2) Structure inference: 3m 05.3s Total: 10m 58.1s Best solution: spg=87, Wr=4.0311, R2=0.9983, Chi2=0.0255, score=-0.1201, E=-4.2265, dE=0.0000, Return best result in spg=87. Best inferred-SG score observed: -0.1201