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AlMg_187
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAlMg
Crystal Systemhexagonal
Input SG187
Solved SG187
R20.9919
Chi20.0732
Rwp/Wr6.0382
Statusaccepted
Valid Structures10
Candidates2254
Total Time17m 53.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs1213
Refined Structures1
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
1164 5 59 356.4 0.0835 452 18 18.648 2.735 14.366 9.070 1165 2 190 553.4 0.1909 136 20 18.654 4.943 26.155 1166 1 186 424.6 0.1894 150 24 18.666 5.559 15.864 1167 2 194 424.6 0.1894 150 24 18.666 5.559 15.864 1168 2 156 274.1 0.2251 196 25 18.733 6.445 7.620 1169 2 190 448.1 0.2602 108 25 18.840 5.479 17.236 1170 8 63 347.9 0.0988 342 22 18.861 4.624 14.366 5.238 1171 3 62 591.1 0.1126 360 11 19.199 5.238 7.856 14.366 1172 3 62 591.1 0.1126 360 11 19.199 14.366 7.856 5.238 1173 1 161 1039.2 0.2136 84 17 19.457 17.044 4.131 1174 3 62 591.1 0.1126 376 11 19.621 7.856 5.238 14.366 1175 3 62 591.1 0.1126 376 11 19.621 14.366 5.238 7.856 1176 2 160 875.5 0.2214 120 14 19.768 14.237 4.987 1177 2 190 547.9 0.1882 108 30 19.985 6.439 15.259 1178 5 59 356.4 0.0835 522 18 20.040 2.735 9.070 14.366 1179 2 194 543.1 0.1187 190 25 20.097 5.730 19.101 1180 2 166 865.1 0.1086 238 13 20.106 7.594 17.323 1181 1 186 511.9 0.0881 294 22 20.264 5.238 21.548 1182 5 186 274.1 0.2251 234 25 20.468 6.445 7.620 1183 2 160 889.6 0.1354 180 15 20.705 12.149 6.960 1184 2 176 849.4 0.0606 244 24 21.350 5.559 31.735 1185 2 176 1149.3 0.0314 280 27 21.628 6.212 34.386 1186 1 156 309.3 0.2992 192 24 21.642 5.358 12.441 1187 2 186 649.1 0.0437 360 29 21.779 7.607 12.953 1188 2 159 566.5 0.0788 300 25 21.897 5.682 20.259 1189 1 186 448.1 0.2608 170 23 22.731 5.479 17.236 1190 2 194 448.1 0.2608 170 23 22.731 5.479 17.236 1191 2 194 547.9 0.1882 150 30 23.552 6.439 15.259 1192 2 159 424.6 0.1894 240 24 23.611 5.559 15.864 1193 5 186 348.1 0.1119 560 19 23.665 4.921 16.598 1194 1 186 682.6 0.0768 336 24 24.685 6.048 21.548 1195 2 159 543.1 0.1187 288 25 24.743 5.730 19.101 1196 2 194 553.4 0.1909 260 20 25.793 4.943 26.155 1197 2 176 861.9 0.0414 396 30 26.189 16.015 3.880 1198 5 186 271.3 0.2853 732 11 26.904 3.587 24.351 1199 2 159 448.1 0.2602 264 25 29.456 5.479 17.236 1200 2 166 962.3 0.1437 378 13 29.890 6.301 27.985 1201 2 186 565.6 0.0735 600 25 30.084 5.684 20.216 1202 2 159 553.4 0.1909 360 20 30.350 4.943 26.155 1203 2 166 1012.9 0.1042 462 14 30.856 5.953 33.004 1204 2 176 864.7 0.0689 440 25 31.042 18.546 2.903 1205 2 186 543.1 0.1187 570 25 34.809 5.730 19.101 1206 3 160 865.1 0.1086 714 13 34.825 7.594 17.323 1207 2 186 626.3 0.0796 750 23 35.118 5.339 25.374 1208 2 176 948.5 0.1151 420 27 40.481 17.283 3.666 1209 2 186 547.9 0.1882 450 30 40.793 6.439 15.259 1210 2 160 962.3 0.1437 810 13 43.755 6.301 27.985 1211 2 186 553.4 0.1909 780 20 44.674 4.943 26.155 1212 2 160 1012.9 0.1042 990 14 45.168 5.953 33.004 1213 2 186 623.6 0.1977 660 26 50.172 5.600 22.960 [Pair 1/1213] vol=38.9 ų, spg=191, dims= 3.023 4.921: 1 WP choices. WP #1: spg=191, count=3, dof=0, n_wps=2, wyckoff=[['1b'], ['1a']] ID 1-1: * 2 2 191 P6/mmm 2.19 1b 1a , vol=38.9 ų 0.416, -2.149, 0.056, 0.000 [Pair 2/1213] vol=38.9 ų, spg=187, dims= 3.023 4.921: 2 WP choices. WP #1: spg=187, count=1, dof=0, n_wps=2, wyckoff=[['1a'], ['1c']] WP #2: spg=187, count=7, dof=0, n_wps=2, wyckoff=[['1e'], ['1d']] ID 2-1: * 2 2 187 P-6m2 2.19 1e 1d , vol=38.9 ų 0.838, -2.634, 0.001, 0.000 6.038, 0.992, 0.073, -0.9, 13.4s [best-energy-ok] Metrics: Wr=6.0382, R2=0.9919, Chi2=0.0732, score=-0.9421, accepted=True, E=-2.6340, dE=0.0000 Final refinement results: Wr=6.0382, R2=0.9919, Chi2=0.0732 Best structure saved to 0510/cifs/Match_AlMg_187.cif Accepted solution: spg=187, Wr=6.0382, R2=0.9919, Chi2=0.0732, score=-0.9421, E=-2.6340, dE=0.0000, Good fit found for spg=187, but skipping early stop because only 2 structures have been explored [Pair 3/1213] vol=38.9 ų, spg=47, dims= 2.619 3.023 4.920: 2 WP choices. WP #1: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1h'], ['1a']] ID 3-1: * 2 3 47 Pmmm 2.19 1h 1a , vol=38.9 ų 0.686, -2.528, 0.017, 0.000 WP #2: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1a'], ['1g']] ID 4-1: * 2 3 47 Pmmm 2.19 1a 1g , vol=38.9 ų 0.405, -2.337, 0.043, 0.000 [Pair 4/1213] vol=38.9 ų, spg=47, dims= 2.619 4.920 3.023: 2 WP choices. WP #1: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1h'], ['1a']] ID 5-1: * 2 3 47 Pmmm 2.19 1h 1a , vol=38.9 ų 0.686, -2.528, 0.017, 0.000 WP #2: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1a'], ['1g']] ID 6-1: * 2 3 47 Pmmm 2.19 1a 1g , vol=38.9 ų 0.405, -2.337, 0.043, 0.000 [Pair 5/1213] vol=38.9 ų, spg=47, dims= 3.023 2.619 4.920: 2 WP choices. WP #1: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1h'], ['1a']] ID 7-1: * 2 3 47 Pmmm 2.19 1h 1a , vol=38.9 ų 0.686, -2.528, 0.017, 0.000 WP #2: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1a'], ['1g']] ID 8-1: * 2 3 47 Pmmm 2.19 1a 1g , vol=38.9 ų 0.640, -2.300, 0.060, 0.000 [Pair 6/1213] vol=38.9 ų, spg=47, dims= 3.023 4.920 2.619: 2 WP choices. WP #1: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1h'], ['1a']] ID 9-1: * 2 3 47 Pmmm 2.19 1h 1a , vol=38.9 ų 0.686, -2.528, 0.017, 0.000 WP #2: spg=47, count=1, dof=0, n_wps=2, wyckoff=[['1a'], ['1g']] ID 10-1: * 2 3 47 Pmmm 2.19 1a 1g , vol=38.9 ų 0.640, -2.300, 0.060, 0.000 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: 16m 42.0s 2) Structure inference: 1m 11.9s Total: 17m 53.9s Best solution: spg=187, Wr=6.0382, R2=0.9919, Chi2=0.0732, score=-0.9421, E=-2.6340, dE=0.0000, Return best result in spg=187. Best inferred-SG score observed: -0.9421