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BSi2Ti6_189
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBSi2Ti6
Crystal Systemhexagonal
Input SG189
Solved SG150
R20.9975
Chi20.0368
Rwp/Wr4.8077
Statusaccepted
Valid Structures11
Candidates339
Total Time13m 32.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs226
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
163 1 86 519.6 0.0376 92 26 1.950 6.639 11.791 164 1 55 512.3 0.0965 99 11 1.951 8.333 3.716 16.543 165 1 55 512.3 0.0965 99 11 1.951 3.716 8.333 16.543 166 1 38 512.3 0.0965 99 11 1.951 16.543 8.333 3.716 167 1 38 512.3 0.0965 109 11 2.047 16.543 3.716 8.333 168 1 21 512.3 0.0965 110 11 2.057 8.333 3.716 16.543 169 1 163 860.8 0.0337 132 14 2.144 20.349 2.400 170 1 66 1037.5 0.0456 111 11 2.178 21.952 6.963 6.787 171 1 58 512.3 0.0502 99 25 2.211 8.333 3.716 16.543 172 1 58 512.3 0.0502 99 25 2.211 3.716 8.333 16.543 173 2 60 512.3 0.0287 201 19 2.211 8.333 3.716 16.543 174 1 47 512.3 0.0965 135 11 2.278 8.333 3.716 16.543 175 1 47 512.3 0.0965 135 11 2.278 8.333 16.543 3.716 176 1 47 512.3 0.0965 135 11 2.278 3.716 8.333 16.543 177 1 47 512.3 0.0965 135 11 2.278 3.716 16.543 8.333 178 1 47 512.3 0.0965 135 11 2.278 16.543 8.333 3.716 179 1 47 512.3 0.0965 135 11 2.278 16.543 3.716 8.333 180 1 83 727.7 0.0128 280 20 2.304 14.398 3.510 181 1 66 1037.5 0.0456 126 11 2.320 6.963 6.787 21.952 182 1 66 1037.5 0.0456 126 11 2.320 6.963 21.952 6.787 183 1 64 1037.5 0.0456 126 11 2.320 21.952 6.963 6.787 184 1 66 1116.8 0.0677 109 10 2.512 11.858 8.012 11.755 185 1 66 1116.8 0.0677 109 10 2.512 11.858 11.755 8.012 186 2 74 598.7 0.1061 93 16 2.527 9.205 6.787 9.583 187 2 74 598.7 0.1061 93 16 2.527 6.787 9.205 9.583 188 1 58 512.3 0.0266 216 25 2.534 8.333 16.543 3.716 189 1 58 512.3 0.0266 216 25 2.534 16.543 8.333 3.716 190 1 66 1116.8 0.0677 112 10 2.547 8.012 11.858 11.755 191 2 60 512.3 0.0466 221 17 2.668 3.716 8.333 16.543 192 2 74 598.7 0.1448 78 17 2.697 9.205 9.583 6.787 193 1 58 512.3 0.0484 171 23 2.752 3.716 16.543 8.333 194 1 58 512.3 0.0484 171 23 2.752 16.543 3.716 8.333 195 1 46 598.7 0.1061 114 16 2.798 9.205 9.583 6.787 196 1 64 1037.5 0.0456 201 11 2.930 6.963 6.787 21.952 197 1 64 1037.5 0.0456 201 11 2.930 6.963 21.952 6.787 198 1 46 598.7 0.1061 129 16 2.977 6.787 9.583 9.205 199 2 71 598.7 0.1059 111 19 2.992 9.205 6.787 9.583 200 2 71 598.7 0.1059 111 19 2.992 9.205 9.583 6.787 201 1 64 1116.8 0.0677 155 10 2.996 11.858 8.012 11.755 202 1 64 1116.8 0.0677 155 10 2.996 11.858 11.755 8.012 203 2 71 598.7 0.1059 114 19 3.032 6.787 9.205 9.583 204 1 47 598.7 0.1059 120 19 3.111 9.205 6.787 9.583 205 1 47 598.7 0.1059 120 19 3.111 6.787 9.205 9.583 206 1 47 598.7 0.1059 120 19 3.111 9.205 9.583 6.787 207 1 64 1116.8 0.0677 170 10 3.137 8.012 11.858 11.755 208 1 21 841.5 0.0339 245 18 3.257 4.459 6.839 27.596 209 1 163 839.8 0.0712 114 22 3.286 16.666 3.492 210 1 58 598.7 0.1059 135 19 3.300 9.205 6.787 9.583 211 1 58 598.7 0.1059 135 19 3.300 6.787 9.205 9.583 212 1 46 598.7 0.1448 117 17 3.304 9.205 6.787 9.583 213 2 67 1037.5 0.0456 258 11 3.320 21.952 6.963 6.787 214 1 163 824.0 0.0670 108 30 3.590 13.314 5.367 215 1 21 1037.5 0.0456 303 11 3.598 6.963 6.787 21.952 216 1 58 598.7 0.1059 162 19 3.615 9.205 9.583 6.787 217 2 67 1037.5 0.0456 318 11 3.686 6.963 21.952 6.787 218 1 21 1116.8 0.0677 235 10 3.689 8.012 11.858 11.755 219 2 67 1037.5 0.0456 348 11 3.856 6.963 6.787 21.952 220 2 67 1116.8 0.0677 272 10 3.969 11.858 11.755 8.012 221 2 67 1116.8 0.0677 278 10 4.012 11.858 8.012 11.755 222 2 67 1116.8 0.0677 290 10 4.098 8.012 11.858 11.755 223 5 62 512.3 0.0287 737 21 4.441 16.543 8.333 3.716 224 5 62 512.3 0.0466 529 22 4.665 8.333 16.543 3.716 225 5 62 512.3 0.0266 867 23 4.878 16.543 3.716 8.333 226 5 62 512.3 0.0484 529 24 4.940 3.716 16.543 8.333 [Pair 1/226] vol=132.4 ų, spg=191, dims= 6.787 3.319: 1 WP choices. WP #1: spg=191, count=4, dof=2, n_wps=4, wyckoff=[['1a'], ['2e'], ['4h', '2d']] [Pair 2/226] vol=132.4 ų, spg=187, dims= 6.787 3.319: 1 WP choices. WP #1: spg=187, count=1, dof=4, n_wps=5, wyckoff=[['1e'], ['2h'], ['2i', '2i', '2h']] [Pair 3/226] vol=132.4 ų, spg=150, dims= 6.787 3.319: 1 WP choices. WP #1: spg=150, count=1, dof=3, n_wps=4, wyckoff=[['1a'], ['2d'], ['3f', '3e']] ID 1-3: * 9 5 150 P321 4.44 1a 2d 3f 3e , vol=132.4 ų 0.947, -7.845, 0.004, 0.097 14.338, 0.978, 0.327, -4.3, 8.3s [best-energy-ok] ID 2-4: * 9 5 150 P321 4.44 1a 2d 3f 3e , vol=132.4 ų 0.936, -7.290, 0.100, 0.320 5.600, 0.997, 0.050, -0.8, 1.8s ID 3-5: * 9 5 150 P321 4.44 1a 2d 3f 3e , vol=132.4 ų 0.947, -7.845, 0.004, 0.126 4.808, 0.998, 0.037, -0.4, 2.3s [best-energy-ok] ID 4-6: * 9 5 150 P321 4.44 1a 2d 3f 3e , vol=132.4 ų 0.895, -7.295, 0.085, 0.095 6.118, 0.996, 0.060, -1.0, 1.8s ID 5-8: * 9 5 150 P321 4.44 1a 2d 3f 3e , vol=132.4 ų 0.947, -7.845, 0.004, 0.047 7.627, 0.994, 0.093, -1.6, 2.2s ID 6-9: * 9 5 150 P321 4.44 1a 2d 3f 3e , vol=132.4 ų 0.947, -7.845, 0.004, 0.047 23.846, 0.939, 0.905, -8.3, 2.2s ID 7-10: * 9 5 150 P321 4.44 1a 2d 3f 3e , vol=132.4 ų 0.729, -7.256, 0.069, 0.409 ID 8-12: * 9 5 150 P321 4.44 1a 2d 3f 3e , vol=132.4 ų 0.914, -7.296, 0.090, 0.096 5.922, 0.996, 0.056, -0.9, 2.3s ID 9-13: * 9 5 150 P321 4.44 1a 2d 3f 3e , vol=132.4 ų 0.947, -7.845, 0.004, 0.064 5.137, 0.997, 0.042, -0.6, 2.8s ID 10-14: * 9 5 150 P321 4.44 1a 2d 3f 3e , vol=132.4 ų 0.729, -7.256, 0.069, 0.409 ID 11-15: * 9 5 150 P321 4.44 1a 2d 3f 3e , vol=132.4 ų 0.914, -7.296, 0.090, 0.096 5.763, 0.996, 0.053, -0.8, 2.6s Metrics: Wr=4.8077, R2=0.9975, Chi2=0.0368, score=-0.4341, accepted=True, E=-7.8448, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=4.8077, R2=0.9975, Chi2=0.0368 Best structure saved to 0510/cifs/Match_BSi2Ti6_150.cif Accepted solution: spg=150, Wr=4.8077, R2=0.9975, Chi2=0.0368, score=-0.4341, E=-7.8448, dE=0.0002, Good fit found early: spg=150, R2=0.9975, Chi2=0.0368, dE_global=0.0002. Stopping search after pair 3/226 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 39.0s 2) Structure inference: 1m 53.9s Total: 13m 32.9s Best solution: spg=150, Wr=4.8077, R2=0.9975, Chi2=0.0368, score=-0.4341, E=-7.8448, dE=0.0002, Return best result in spg=150. Best inferred-SG score observed: -0.4341