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F8Na3Zr_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF8Na3Zr
Crystal Systemtetragonal
Input SG139
Solved SG121
R20.9984
Chi20.0332
Rwp/Wr3.9277
Statusaccepted
Valid Structures10
Candidates357
Total Time13m 03.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs204
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
144 1 64 1351.3 0.0258 236 8 1.284 13.306 5.419 18.741 145 3 62 804.7 0.0067 557 18 1.291 10.833 7.661 9.696 146 3 62 804.7 0.0067 557 18 1.291 9.696 7.661 10.833 147 3 62 765.7 0.0080 527 19 1.350 3.266 21.607 10.850 148 1 51 567.7 0.0104 390 29 1.356 6.051 3.831 24.495 149 1 64 1351.3 0.0258 268 8 1.368 5.419 18.741 13.306 150 1 64 1351.3 0.0258 268 8 1.368 5.419 13.306 18.741 151 3 62 952.7 0.0032 687 26 1.378 6.643 7.661 18.718 152 3 62 952.7 0.0032 704 27 1.421 18.718 6.643 7.661 153 1 51 805.4 0.0123 326 24 1.444 30.573 5.434 4.848 154 1 81 452.0 0.1135 118 20 1.451 10.863 3.831 155 3 62 952.7 0.0032 687 29 1.453 18.718 7.661 6.643 156 1 40 686.9 0.0670 160 15 1.473 10.804 6.535 9.729 157 1 36 686.9 0.0670 171 15 1.522 9.729 6.535 10.804 158 1 51 805.4 0.0106 340 29 1.523 30.573 4.848 5.434 159 1 64 1373.8 0.0133 264 18 1.525 6.535 9.729 21.607 160 1 20 686.9 0.0663 140 19 1.533 6.535 9.729 10.804 161 1 96 769.0 0.0451 195 17 1.557 15.344 3.266 162 1 96 901.8 0.0273 195 22 1.560 15.344 3.831 163 4 63 916.5 0.0069 712 18 1.576 3.892 21.739 10.833 164 1 51 673.5 0.0119 493 24 1.603 5.425 3.831 32.411 165 1 20 898.0 0.0388 201 17 1.608 21.607 10.850 3.831 166 1 51 916.5 0.0177 321 20 1.621 3.892 10.833 21.739 167 1 51 673.5 0.0129 475 24 1.624 3.831 5.425 32.411 168 3 62 688.0 0.0101 497 28 1.637 6.534 9.732 10.820 169 1 51 686.9 0.0663 165 19 1.664 9.729 10.804 6.535 170 1 64 1369.9 0.0182 252 18 1.689 9.679 6.550 21.607 171 1 64 1321.7 0.0317 204 15 1.709 21.792 9.696 6.255 172 3 62 898.0 0.0078 527 28 1.736 10.850 21.607 3.831 173 1 51 686.9 0.0663 180 19 1.738 6.535 10.804 9.729 174 3 62 898.0 0.0078 527 28 1.741 3.831 21.607 10.850 175 1 20 865.2 0.0580 152 20 1.741 8.183 9.696 10.905 176 1 36 898.0 0.0633 180 15 1.745 21.607 10.850 3.831 177 1 51 688.0 0.0725 174 19 1.773 10.820 9.732 6.534 178 1 51 916.5 0.0177 384 20 1.773 10.833 3.892 21.739 179 4 63 898.1 0.0151 694 15 1.930 7.662 21.607 5.425 180 1 51 865.2 0.0580 193 20 1.962 9.696 10.905 8.183 181 1 64 1323.7 0.0835 200 9 1.972 12.510 10.913 9.696 182 1 64 1323.7 0.0835 200 9 1.972 12.510 9.696 10.913 183 1 51 865.2 0.0580 198 20 1.988 8.183 10.905 9.696 184 3 62 898.0 0.0059 833 29 1.994 10.850 3.831 21.607 185 3 62 865.2 0.0105 532 30 1.998 8.183 10.905 9.696 186 1 64 1323.7 0.0835 208 9 2.011 10.913 9.696 12.510 187 1 64 1323.7 0.0835 208 9 2.011 10.913 12.510 9.696 188 1 64 1323.7 0.0835 212 9 2.030 9.696 10.913 12.510 189 1 64 1323.7 0.0835 212 9 2.030 9.696 12.510 10.913 190 1 96 904.0 0.0728 155 22 2.061 10.863 7.661 191 1 51 765.7 0.0305 329 25 2.074 21.607 3.266 10.850 192 1 40 898.0 0.0633 260 15 2.097 3.831 10.850 21.607 193 1 51 898.0 0.0387 329 18 2.112 21.607 3.831 10.850 194 4 63 686.9 0.0670 340 15 2.147 9.729 6.535 10.804 195 1 36 898.0 0.0737 246 17 2.299 10.850 21.607 3.831 196 1 40 898.0 0.0737 260 17 2.364 3.831 21.607 10.850 197 3 62 898.0 0.0151 714 29 2.679 21.607 10.850 3.831 198 1 64 1463.9 0.0413 284 22 2.829 9.696 25.097 6.016 199 4 63 898.0 0.0633 478 15 2.844 21.607 10.850 3.831 200 3 62 898.0 0.0169 714 30 2.851 3.831 10.850 21.607 201 3 62 688.0 0.0725 480 19 2.945 6.534 10.820 9.732 202 3 62 688.0 0.0725 497 19 2.997 10.820 9.732 6.534 203 3 62 765.7 0.0305 833 21 3.036 21.607 3.266 10.850 204 4 63 898.0 0.0737 698 17 3.873 10.850 21.607 3.831 [Pair 1/204] vol=318.0 ų, spg=139, dims= 5.414 10.850: 1 WP choices. WP #1: spg=139, count=2, dof=2, n_wps=4, wyckoff=[['16m'], ['4d', '2a'], ['2b']] ID 1-3: * 24 4 139 I4/mmm 3.26 16m 4d 2a 2b , vol=318.0 ų 0.949, -5.262, 0.003, 0.022 3.947, 0.998, 0.033, -0.1, 9.1s [best-energy-ok] ID 2-4: * 24 4 139 I4/mmm 3.26 16m 4d 2a 2b , vol=318.0 ų 0.949, -5.257, 0.016, 0.394 3.949, 0.998, 0.034, -0.1, 2.1s ID 3-11: * 24 4 139 I4/mmm 3.26 16m 4d 2a 2b , vol=318.0 ų 0.949, -5.257, 0.016, 0.394 3.949, 0.998, 0.034, -0.1, 2.2s ID 4-14: * 24 4 139 I4/mmm 3.26 16m 4d 2a 2b , vol=318.0 ų 0.950, -5.262, 0.001, 0.060 3.951, 0.998, 0.034, -0.1, 2.5s ID 5-15: * 24 4 139 I4/mmm 3.26 16m 4d 2a 2b , vol=318.0 ų 0.949, -5.262, 0.003, 0.022 3.947, 0.998, 0.033, -0.1, 2.5s Metrics: Wr=3.9468, R2=0.9983, Chi2=0.0335, score=-0.0879, accepted=True, E=-5.2618, dE=0.0000 Final refinement results: Wr=3.9468, R2=0.9983, Chi2=0.0335 Best structure saved to 0510/cifs/Match_F8Na3Zr_139.cif Accepted solution: spg=139, Wr=3.9468, R2=0.9983, Chi2=0.0335, score=-0.0879, E=-5.2618, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 5 structures have been explored [Pair 2/204] vol=318.0 ų, spg=121, dims= 5.414 10.850: 1 WP choices. WP #1: spg=121, count=4, dof=4, n_wps=5, wyckoff=[['8i', '8i'], ['4d', '2b'], ['2a']] ID 6-3: * 24 6 121 I-42m 3.26 8i 8i 4d 2b 2a , vol=318.0 ų 0.949, -5.261, 0.003, 0.055 3.936, 0.998, 0.033, -0.1, 2.3s [best-energy-ok] ID 7-4: * 24 6 121 I-42m 3.26 8i 8i 4d 2b 2a , vol=318.0 ų 0.945, -5.251, 0.021, 0.070 4.093, 0.998, 0.036, -0.1, 2.2s ID 8-8: * 24 6 121 I-42m 3.26 8i 8i 4d 2b 2a , vol=318.0 ų 0.950, -5.253, 0.018, 0.092 3.928, 0.998, 0.033, -0.1, 2.6s [best-energy-ok] ID 9-9: * 24 6 121 I-42m 3.26 8i 8i 4d 2b 2a , vol=318.0 ų 0.940, -5.249, 0.024, 0.089 3.940, 0.998, 0.033, -0.1, 2.0s ID 10-12: * 24 6 121 I-42m 3.26 8i 8i 4d 2b 2a , vol=318.0 ų 0.949, -5.261, 0.003, 0.058 3.944, 0.998, 0.033, -0.1, 2.2s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.9277, R2=0.9984, Chi2=0.0332, score=-0.0802, accepted=True, E=-5.2532, dE=0.0086 Early stop: excellent solution found. Final refinement results: Wr=3.9277, R2=0.9984, Chi2=0.0332 Best structure saved to 0510/cifs/Match_F8Na3Zr_121.cif Accepted solution: spg=121, Wr=3.9277, R2=0.9984, Chi2=0.0332, score=-0.0802, E=-5.2532, dE=0.0086, Good fit found early: spg=121, R2=0.9984, Chi2=0.0332, dE_global=0.0086. Stopping search after pair 2/204 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 38.4s 2) Structure inference: 2m 24.6s Total: 13m 03.1s Best solution: spg=121, Wr=3.9277, R2=0.9984, Chi2=0.0332, score=-0.0802, E=-5.2532, dE=0.0086, Return best result in spg=121. Best inferred-SG score observed: -0.0802