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SiU3_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaSiU3
Crystal Systemtetragonal
Input SG139
Solved SG69
R20.9956
Chi20.0454
Rwp/Wr6.5602
Statusaccepted
Valid Structures10
Candidates201
Total Time12m 11.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs177
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
111 1 62 943.3 0.0058 357 22 0.910 3.216 8.583 34.171 112 1 62 936.2 0.0135 201 20 0.910 3.218 34.029 8.549 113 1 63 1296.1 0.0179 131 18 0.921 25.273 5.999 8.549 114 1 36 884.4 0.0192 208 16 0.932 8.549 6.096 16.969 115 1 61 1304.3 0.0052 256 26 0.939 8.549 10.401 14.668 116 1 61 1304.3 0.0052 256 26 0.939 10.401 14.668 8.549 117 1 61 1304.3 0.0052 256 26 0.939 14.668 8.549 10.401 118 1 64 1296.1 0.0212 174 12 0.939 8.549 5.999 25.273 119 1 62 943.3 0.0071 387 19 0.954 34.171 3.216 8.583 120 1 63 1227.3 0.0156 151 21 0.979 17.048 11.998 6.000 121 1 66 1296.1 0.0179 171 16 0.995 5.999 25.273 8.549 122 1 127 921.2 0.0532 72 23 0.999 8.473 12.832 123 1 61 1192.8 0.0069 248 27 1.006 9.897 8.485 14.205 124 1 61 1192.8 0.0069 248 27 1.006 14.205 9.897 8.485 125 1 61 1192.8 0.0069 248 27 1.006 8.485 14.205 9.897 126 1 38 586.3 0.0749 151 13 1.011 8.485 25.599 2.699 127 1 61 1412.3 0.0056 264 27 1.043 8.549 9.829 16.806 128 1 61 1412.3 0.0056 264 27 1.043 9.829 16.806 8.549 129 1 61 1412.3 0.0056 264 27 1.043 16.806 8.549 9.829 130 1 36 936.2 0.0159 328 14 1.047 8.549 34.029 3.218 131 1 66 1296.1 0.0179 191 16 1.052 25.273 5.999 8.549 132 1 64 1296.1 0.0209 180 15 1.052 5.999 25.273 8.549 133 1 60 586.3 0.0730 140 16 1.062 8.485 2.699 25.599 134 1 64 1296.1 0.0296 140 15 1.067 25.273 5.999 8.549 135 1 123 461.5 0.0711 108 28 1.069 5.994 12.844 136 1 60 586.3 0.0746 140 16 1.071 2.699 25.599 8.485 137 1 33 707.2 0.0204 264 22 1.118 15.263 15.393 3.010 138 1 138 1410.0 0.0133 140 30 1.127 8.514 19.454 139 2 63 1412.3 0.0101 303 17 1.131 8.549 9.829 16.806 140 1 63 1296.1 0.0149 231 18 1.136 5.999 25.273 8.549 141 1 129 1228.1 0.0066 336 28 1.188 6.000 34.119 142 1 62 1147.1 0.0112 360 18 1.191 34.048 12.824 2.627 143 1 66 1296.1 0.0575 120 13 1.206 5.999 8.549 25.273 144 2 63 1412.3 0.0101 288 21 1.217 9.829 8.549 16.806 145 1 66 1296.1 0.0575 123 13 1.221 8.549 5.999 25.273 146 1 61 1437.0 0.0080 272 27 1.230 9.821 8.423 17.370 147 1 61 1437.0 0.0080 272 27 1.230 17.370 9.821 8.423 148 1 61 1437.0 0.0080 272 27 1.230 8.423 17.370 9.821 149 1 62 935.7 0.0366 177 19 1.242 8.485 17.229 6.401 150 1 61 1147.1 0.0132 384 16 1.242 2.627 34.048 12.824 151 1 61 1147.1 0.0132 384 16 1.242 34.048 12.824 2.627 152 1 61 1147.1 0.0132 384 16 1.242 12.824 2.627 34.048 153 1 36 935.7 0.0366 180 19 1.252 17.229 6.401 8.485 154 1 129 1412.7 0.0163 153 30 1.276 12.040 9.745 155 2 62 707.2 0.0204 345 22 1.279 15.263 3.010 15.393 156 1 38 586.3 0.0749 243 13 1.282 8.485 2.699 25.599 157 1 62 936.2 0.0134 387 21 1.288 8.549 3.218 34.029 158 1 36 935.7 0.0368 224 17 1.327 6.401 17.229 8.485 159 1 62 1147.1 0.0109 420 21 1.367 34.048 2.627 12.824 160 1 62 922.2 0.0163 396 21 1.400 35.324 3.055 8.547 161 1 129 1410.0 0.0133 219 30 1.409 8.514 19.454 162 1 62 1147.1 0.0128 420 21 1.457 12.824 2.627 34.048 163 1 33 586.3 0.0727 280 18 1.585 25.599 2.699 8.485 164 1 61 1296.1 0.0149 304 28 1.611 5.999 25.273 8.549 165 1 61 1296.1 0.0149 304 28 1.611 8.549 5.999 25.273 166 1 61 1296.1 0.0149 304 28 1.611 25.273 8.549 5.999 167 1 33 586.3 0.0694 280 20 1.636 25.599 8.485 2.699 168 1 61 1312.7 0.0159 336 26 1.685 5.147 29.964 8.511 169 1 61 1312.7 0.0159 336 26 1.685 29.964 8.511 5.147 170 1 61 1312.7 0.0159 336 26 1.685 8.511 5.147 29.964 171 1 33 586.3 0.0710 280 21 1.689 8.485 25.599 2.699 172 1 62 937.4 0.0590 231 19 1.718 6.413 8.497 17.202 173 2 62 586.3 0.0727 337 18 1.739 25.599 8.485 2.699 174 2 63 1437.0 0.0252 359 17 1.789 17.370 9.821 8.423 175 1 19 586.3 0.0692 280 25 1.817 8.485 2.699 25.599 176 2 62 586.3 0.0694 373 20 1.888 25.599 2.699 8.485 177 2 62 586.3 0.0710 373 21 1.949 8.485 2.699 25.599 [Pair 1/177] vol=615.0 ų, spg=69, dims= 8.485 8.547 8.481: 1 WP choices. WP #1: spg=69, count=1, dof=3, n_wps=4, wyckoff=[['8i'], ['8h', '8g', '8f']] ID 1-3: * 32 6 69 Fmmm 16.03 8i 8h 8g 8f , vol=615.0 ų 0.985, -10.020, 0.003, 0.087 6.606, 0.996, 0.046, -1.2, 9.5s [best-energy-ok] ID 2-4: * 32 6 69 Fmmm 16.03 8i 8h 8g 8f , vol=615.0 ų 0.981, -10.020, 0.006, 0.000 12.959, 0.983, 0.177, -3.7, 2.5s ID 3-5: * 32 6 69 Fmmm 16.03 8i 8h 8g 8f , vol=615.0 ų 0.984, -10.021, 0.004, 0.089 6.580, 0.996, 0.046, -1.1, 3.9s [best-energy-ok] ID 4-8: * 32 6 69 Fmmm 16.03 8i 8h 8g 8f , vol=615.0 ų 0.985, -10.020, 0.003, 0.097 6.560, 0.996, 0.045, -1.1, 3.7s [best-energy-ok] ID 5-14: * 32 6 69 Fmmm 16.03 8i 8h 8g 8f , vol=615.0 ų 0.985, -10.019, 0.003, 0.088 6.567, 0.996, 0.046, -1.1, 3.3s ID 6-15: * 32 6 69 Fmmm 16.03 8i 8h 8g 8f , vol=615.0 ų 0.985, -10.020, 0.003, 0.113 6.586, 0.996, 0.046, -1.2, 3.9s ID 7-20: * 32 6 69 Fmmm 16.03 8i 8h 8g 8f , vol=615.0 ų 0.984, -10.020, 0.004, 0.098 6.572, 0.996, 0.046, -1.1, 3.7s ID 8-22: * 32 6 69 Fmmm 16.03 8i 8h 8g 8f , vol=615.0 ų 0.984, -10.021, 0.003, 0.054 6.656, 0.995, 0.047, -1.2, 4.2s ID 9-23: * 32 6 69 Fmmm 16.03 8i 8h 8g 8f , vol=615.0 ų 0.984, -10.021, 0.003, 0.054 6.656, 0.995, 0.047, -1.2, 4.2s Metrics: Wr=6.5602, R2=0.9956, Chi2=0.0454, score=-1.1398, accepted=True, E=-10.0205, dE=0.0004 Final refinement results: Wr=6.5602, R2=0.9956, Chi2=0.0454 Best structure saved to 0510/cifs/Match_SiU3_69.cif Accepted solution: spg=69, Wr=6.5602, R2=0.9956, Chi2=0.0454, score=-1.1398, E=-10.0205, dE=0.0004, Good fit found for spg=69, but skipping early stop because only 9 structures have been explored [Pair 2/177] vol=615.0 ų, spg=67, dims= 8.485 8.547 8.481: 1 WP choices. WP #1: spg=67, count=1, dof=4, n_wps=6, wyckoff=[['4f', '4c'], ['8m', '8j', '4g', '4b']] ID 10-5: * 32 7 67 Cmme 16.03 4f 4c 8m 8j 4g 4b , vol=615.0 ų 0.353, -8.006, 0.231, 0.198 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 59.5s 2) Structure inference: 2m 12.1s Total: 12m 11.6s Best solution: spg=69, Wr=6.5602, R2=0.9956, Chi2=0.0454, score=-1.1398, E=-10.0205, dE=0.0004, Return best result in spg=69. Best inferred-SG score observed: -1.1398