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ILa5Pb3_193
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaILa5Pb3
Crystal Systemhexagonal
Input SG193
Solved SG193
R20.999
Chi20.0187
Rwp/Wr3.1919
Statusaccepted
Valid Structures10
Candidates354
Total Time14m 58.4s
Search Details
Phase 1 SGs121
Phase 2 Pairs163
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
97 1 11 755.8 0.0168 90 23 0.625 6.639 26.605 4.883 61.190 98 3 10 511.3 0.0203 184 15 0.648 4.295 26.605 4.492 85.080 99 1 11 638.4 0.0205 144 18 0.701 12.156 14.593 4.352 55.780 100 2 8 567.4 0.0240 273 10 0.737 12.200 11.418 4.521 64.290 101 2 8 784.7 0.0101 327 13 0.757 11.034 9.881 9.280 50.860 102 2 36 1216.9 0.0039 387 16 0.775 9.879 7.197 17.115 103 1 10 995.3 0.0051 264 24 0.781 17.487 13.302 5.146 56.240 104 1 10 988.6 0.0092 204 20 0.793 13.367 20.550 4.306 56.690 105 1 10 988.6 0.0092 180 23 0.795 11.575 20.550 4.306 74.800 106 2 36 1216.9 0.0039 411 16 0.798 7.197 9.879 17.115 107 3 10 679.8 0.0157 207 20 0.820 4.331 26.605 5.971 81.110 108 1 14 1260.8 0.0059 352 15 0.860 4.399 29.187 11.912 55.530 109 2 8 615.0 0.0230 309 12 0.873 11.672 8.146 8.825 47.130 110 2 8 511.0 0.0600 261 8 0.892 10.836 7.197 6.560 87.130 111 7 63 1216.9 0.0039 531 16 0.908 9.879 7.197 17.115 112 2 36 1216.9 0.0057 411 16 0.924 7.197 17.115 9.879 113 2 8 731.2 0.0297 390 7 0.928 17.221 5.900 8.039 63.540 114 7 63 1216.9 0.0039 583 16 0.951 7.197 9.879 17.115 115 1 14 1243.9 0.0067 336 18 0.957 4.484 26.605 12.992 53.380 116 1 14 1243.9 0.0067 336 18 0.958 12.992 26.605 4.484 53.380 117 4 38 1216.9 0.0039 597 16 0.962 17.115 9.879 7.197 118 2 8 643.4 0.0444 267 10 0.993 9.047 9.881 7.485 74.070 119 3 10 755.8 0.0168 230 23 1.000 6.639 26.605 4.883 61.190 120 4 38 1216.9 0.0039 669 16 1.019 17.115 7.197 9.879 121 3 10 638.4 0.0205 368 18 1.120 12.156 14.593 4.352 55.780 122 3 10 473.6 0.0140 874 14 1.134 3.882 4.073 35.953 56.410 123 1 46 1391.0 0.0192 171 20 1.154 13.972 17.115 5.817 124 2 74 1391.0 0.0192 174 20 1.164 13.972 5.817 17.115 125 3 10 473.6 0.0183 621 17 1.166 7.208 3.234 20.355 86.410 126 1 46 1209.4 0.0549 156 12 1.231 10.706 14.240 7.933 127 1 46 1391.0 0.0192 195 20 1.232 5.817 17.115 13.972 128 2 74 1209.4 0.0549 157 12 1.235 10.706 7.933 14.240 129 7 63 1216.9 0.0057 751 16 1.249 7.197 17.115 9.879 130 1 46 1209.4 0.0549 165 12 1.266 7.933 14.240 10.706 131 2 74 1391.0 0.0192 206 20 1.266 5.817 13.972 17.115 132 2 74 1209.4 0.0549 169 12 1.281 7.933 10.706 14.240 133 2 52 1277.5 0.0219 232 18 1.291 10.184 26.605 4.715 134 2 58 1277.5 0.0307 224 14 1.291 4.715 10.184 26.605 135 2 58 1277.5 0.0307 224 14 1.291 10.184 4.715 26.605 136 2 52 1391.0 0.0192 221 20 1.311 5.817 13.972 17.115 137 3 10 657.5 0.0159 575 20 1.351 4.580 8.557 21.350 51.780 138 2 58 1209.3 0.0274 272 15 1.366 10.706 7.932 14.241 139 2 58 1209.3 0.0274 272 15 1.366 7.932 10.706 14.241 140 6 12 1117.1 0.0143 1166 6 1.384 24.006 14.387 3.659 62.110 141 2 52 1391.0 0.0192 269 20 1.447 13.972 5.817 17.115 142 2 52 1277.5 0.0209 328 17 1.467 26.605 10.184 4.715 143 2 58 1391.0 0.0192 288 20 1.497 5.817 13.972 17.115 144 2 58 1391.0 0.0192 288 20 1.497 13.972 5.817 17.115 145 2 58 1209.3 0.0274 336 15 1.518 7.932 14.241 10.706 146 2 58 1209.3 0.0274 336 15 1.518 14.241 7.932 10.706 147 2 58 1209.3 0.0274 384 15 1.623 10.706 14.241 7.932 148 2 58 1209.3 0.0274 384 15 1.623 14.241 10.706 7.932 149 2 58 1391.0 0.0192 352 20 1.655 5.817 17.115 13.972 150 2 58 1391.0 0.0192 352 20 1.655 17.115 5.817 13.972 151 2 58 1277.5 0.0307 480 14 1.890 4.715 26.605 10.184 152 2 58 1277.5 0.0307 480 14 1.890 26.605 4.715 10.184 153 6 12 1271.4 0.0153 938 13 1.928 10.073 14.751 11.976 45.600 154 2 58 1391.0 0.0192 480 20 1.933 13.972 17.115 5.817 155 2 58 1391.0 0.0192 480 20 1.933 17.115 13.972 5.817 156 2 58 1277.5 0.0307 576 14 2.070 10.184 26.605 4.715 157 2 58 1277.5 0.0307 576 14 2.070 26.605 10.184 4.715 158 4 62 1277.5 0.0219 576 20 2.138 10.184 26.605 4.715 159 4 62 1277.5 0.0135 960 19 2.221 26.605 10.184 4.715 160 6 12 1182.5 0.0274 830 14 2.284 10.388 26.605 5.987 45.620 161 4 62 1391.0 0.0192 738 20 2.396 5.817 13.972 17.115 162 6 12 1231.7 0.0207 1438 11 2.454 29.998 7.197 7.066 53.840 163 4 62 1391.0 0.0192 930 20 2.690 13.972 5.817 17.115 [Pair 1/163] vol=608.2 ų, spg=193, dims= 9.881 7.194: 1 WP choices. WP #1: spg=193, count=1, dof=2, n_wps=4, wyckoff=[['2b'], ['6g', '4d'], ['6g']] ID 1-3: * 18 4 193 P63/mcm 7.88 2b 6g 4d 6g , vol=608.2 ų 0.993, -4.902, 0.001, 0.078 3.243, 0.999, 0.019, 0.2, 12.2s [best-energy-ok] ID 2-6: * 18 4 193 P63/mcm 7.88 2b 6g 4d 6g , vol=608.2 ų 0.992, -4.895, 0.003, 0.358 3.202, 0.999, 0.019, 0.2, 3.7s [best-energy-ok] ID 3-8: * 18 4 193 P63/mcm 7.88 2b 6g 4d 6g , vol=608.2 ų 0.994, -4.901, 0.001, 0.098 3.195, 0.999, 0.019, 0.2, 3.9s [best-energy-ok] ID 4-9: * 18 4 193 P63/mcm 7.88 2b 6g 4d 6g , vol=608.2 ų 0.994, -4.895, 0.000, 0.371 3.244, 0.999, 0.019, 0.2, 4.9s ID 5-12: * 18 4 193 P63/mcm 7.88 2b 6g 4d 6g , vol=608.2 ų 0.994, -4.900, 0.001, 0.133 3.192, 0.999, 0.019, 0.2, 3.4s [best-energy-ok] ID 6-13: * 18 4 193 P63/mcm 7.88 2b 6g 4d 6g , vol=608.2 ų 0.993, -4.898, 0.003, 0.275 3.212, 0.999, 0.019, 0.2, 3.6s ID 7-17: * 18 4 193 P63/mcm 7.88 2b 6g 4d 6g , vol=608.2 ų 0.994, -4.895, 0.000, 0.371 3.244, 0.999, 0.019, 0.2, 5.3s Metrics: Wr=3.1919, R2=0.9990, Chi2=0.0187, score=0.2179, accepted=True, E=-4.9002, dE=0.0014 Final refinement results: Wr=3.1919, R2=0.9990, Chi2=0.0187 Best structure saved to 0510/cifs/Match_ILa5Pb3_193.cif Accepted solution: spg=193, Wr=3.1919, R2=0.9990, Chi2=0.0187, score=0.2179, E=-4.9002, dE=0.0014, Good fit found for spg=193, but skipping early stop because only 7 structures have been explored [Pair 2/163] vol=304.2 ų, spg=10, dims= 4.942 7.194 9.883 59.980: 1 WP choices. WP #1: spg=10, count=1, dof=4, n_wps=7, wyckoff=[['1a'], ['2m', '1h', '1f', '1e'], ['2n', '1d']] ID 8-1: * 9 8 10 P2/m 7.88 1a 2m 1h 1f 1e 2n 1d , vol=304.2 ų 0.300, -3.085, 0.108, 0.078 ID 9-2: * 9 8 10 P2/m 7.88 1a 2m 1h 1f 1e 2n 1d , vol=304.2 ų 0.303, -3.085, 0.108, 0.031 ID 10-3: * 9 8 10 P2/m 7.88 1a 2m 1h 1f 1e 2n 1d , vol=304.2 ų 0.303, -3.085, 0.108, 0.090 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: 13m 09.5s 2) Structure inference: 1m 48.9s Total: 14m 58.4s Best solution: spg=193, Wr=3.1919, R2=0.9990, Chi2=0.0187, score=0.2179, E=-4.9002, dE=0.0014, Return best result in spg=193. Best inferred-SG score observed: 0.2179