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B2Sc_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2Sc
Crystal Systemhexagonal
Input SG191
Solved SG156
R20.9944
Chi20.0596
Rwp/Wr5.8416
Statusaccepted
Valid Structures10
Candidates491
Total Time9m 20.0s
Search Details
Phase 1 SGs92
Phase 2 Pairs335
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
300 1 180 665.5 0.0195 202 21 6.714 16.313 2.888 301 1 186 431.3 0.0927 72 27 6.795 10.751 4.309 302 1 187 544.0 0.0339 124 28 6.817 8.900 7.930 303 1 189 431.3 0.0527 110 28 6.820 10.751 4.309 304 1 186 396.5 0.0282 306 18 6.874 5.141 17.320 305 2 163 431.3 0.0527 112 28 6.882 10.751 4.309 306 1 185 431.3 0.0927 80 25 6.902 10.751 4.309 307 2 148 545.0 0.0947 125 12 6.914 10.910 5.287 308 1 186 393.5 0.0368 162 29 6.962 7.051 9.137 309 1 82 544.4 0.0584 189 12 7.003 12.158 3.683 310 1 187 542.6 0.0326 128 30 7.038 6.665 14.103 311 1 192 727.2 0.0370 115 23 7.149 16.285 3.166 312 1 193 727.2 0.0370 118 23 7.242 16.285 3.166 313 2 177 431.3 0.0527 128 28 7.357 10.751 4.309 314 1 180 772.9 0.0200 151 30 7.508 8.624 11.998 315 1 187 508.2 0.0483 176 20 7.694 14.674 2.726 316 2 121 418.9 0.1228 133 15 7.696 7.708 7.051 317 1 80 455.5 0.1107 144 14 7.758 6.098 12.247 318 2 121 524.5 0.0941 145 14 7.828 8.624 7.051 319 2 160 545.0 0.0947 165 12 7.943 10.910 5.287 320 2 160 555.0 0.0433 396 9 7.966 7.050 12.896 321 2 121 455.5 0.1107 156 14 8.074 6.098 12.247 322 1 82 524.5 0.0941 161 14 8.248 8.624 7.051 323 2 160 514.1 0.0880 264 11 9.106 8.613 8.002 324 1 187 513.5 0.0790 200 17 9.292 16.285 2.236 325 2 148 581.5 0.2218 155 8 9.301 14.103 3.376 326 1 192 759.6 0.0677 102 27 9.463 14.679 4.071 327 1 192 781.4 0.1246 67 25 9.568 7.050 18.156 328 1 180 727.2 0.0370 207 23 9.591 16.285 3.166 329 1 193 759.6 0.0677 106 27 9.647 14.679 4.071 330 1 187 524.5 0.0800 132 29 9.901 7.051 12.180 331 1 193 781.4 0.1246 85 25 10.777 7.050 18.156 332 1 187 494.6 0.1155 124 29 10.790 7.337 10.608 333 1 187 524.6 0.1251 180 24 12.619 14.103 3.046 334 1 180 759.6 0.0677 188 29 13.298 14.679 4.071 335 1 180 781.4 0.1246 174 28 16.284 7.050 18.156 [Pair 1/335] vol=30.2 ų, spg=164, dims= 3.147 3.524: 1 WP choices. WP #1: spg=164, count=9, dof=1, n_wps=2, wyckoff=[['2d'], ['1b']] ID 1-2: * 3 3 164 P-3m1 3.66 2d 1b , vol=30.2 ų 0.842, -7.431, 0.002, 0.000 5.844, 0.994, 0.060, -0.9, 9.8s [best-energy-ok] Metrics: Wr=5.8440, R2=0.9944, Chi2=0.0597, score=-0.8580, accepted=True, E=-7.4308, dE=0.0000 Final refinement results: Wr=5.8440, R2=0.9944, Chi2=0.0597 Best structure saved to 0510/cifs/Match_B2Sc_164.cif Accepted solution: spg=164, Wr=5.8440, R2=0.9944, Chi2=0.0597, score=-0.8580, E=-7.4308, dE=0.0000, Good fit found for spg=164, but skipping early stop because only 1 structures have been explored [Pair 2/335] vol=30.2 ų, spg=187, dims= 3.147 3.524: 2 WP choices. WP #1: spg=187, count=1, dof=1, n_wps=2, wyckoff=[['2i'], ['1c']] WP #2: spg=187, count=1, dof=0, n_wps=3, wyckoff=[['1e', '1d'], ['1b']] [Pair 3/335] vol=30.2 ų, spg=191, dims= 3.147 3.524: 3 WP choices. WP #1: spg=191, count=1, dof=1, n_wps=2, wyckoff=[['2e'], ['1b']] WP #2: spg=191, count=1, dof=0, n_wps=2, wyckoff=[['2c'], ['1a']] WP #3: spg=191, count=2, dof=0, n_wps=2, wyckoff=[['2c'], ['1b']] ID 2-1: * 3 2 191 P6/mmm 3.66 2c 1b , vol=30.2 ų 0.842, -7.431, 0.002, 0.000 5.844, 0.994, 0.060, -0.9, 1.3s [best-energy-ok] Metrics: Wr=5.8440, R2=0.9944, Chi2=0.0597, score=-0.8580, accepted=True, E=-7.4308, dE=0.0000 Final refinement results: Wr=5.8440, R2=0.9944, Chi2=0.0597 Best structure saved to 0510/cifs/Match_B2Sc_191.cif Accepted solution: spg=191, Wr=5.8440, R2=0.9944, Chi2=0.0597, score=-0.8580, E=-7.4308, dE=0.0000, Good fit found for spg=191, but skipping early stop because only 2 structures have been explored [Pair 4/335] vol=30.2 ų, spg=183, dims= 3.147 3.524: 1 WP choices. WP #1: spg=183, count=1, dof=2, n_wps=2, wyckoff=[['2b'], ['1a']] ID 3-1: * 3 4 183 P6mm 3.66 2b 1a , vol=30.2 ų 0.842, -7.431, 0.002, 0.000 5.844, 0.994, 0.060, -0.9, 1.4s [best-energy-ok] ID 4-2: * 3 4 183 P6mm 3.66 2b 1a , vol=30.2 ų 0.842, -7.431, 0.002, 0.000 5.844, 0.994, 0.060, -0.9, 1.3s ID 5-3: * 3 4 183 P6mm 3.66 2b 1a , vol=30.2 ų 0.842, -7.431, 0.002, 0.000 5.844, 0.994, 0.060, -0.9, 1.3s ID 6-6: * 3 4 183 P6mm 3.66 2b 1a , vol=30.2 ų 0.842, -7.431, 0.002, 0.000 5.844, 0.994, 0.060, -0.9, 1.3s Metrics: Wr=5.8440, R2=0.9944, Chi2=0.0597, score=-0.8580, accepted=True, E=-7.4308, dE=0.0000 Final refinement results: Wr=5.8440, R2=0.9944, Chi2=0.0597 Best structure saved to 0510/cifs/Match_B2Sc_183.cif Accepted solution: spg=183, Wr=5.8440, R2=0.9944, Chi2=0.0597, score=-0.8580, E=-7.4308, dE=0.0000, Good fit found for spg=183, but skipping early stop because only 6 structures have been explored [Pair 5/335] vol=30.2 ų, spg=156, dims= 3.147 3.524: 2 WP choices. WP #1: spg=156, count=1, dof=3, n_wps=3, wyckoff=[['1c', '1a'], ['1a']] WP #2: spg=156, count=1, dof=3, n_wps=3, wyckoff=[['1c', '1a'], ['1b']] ID 7-1: * 3 5 156 P3m1 3.66 1c 1a 1b , vol=30.2 ų 0.842, -7.431, 0.002, 0.086 5.842, 0.994, 0.060, -0.9, 1.3s [best-energy-ok] ID 8-2: * 3 5 156 P3m1 3.66 1c 1a 1b , vol=30.2 ų 0.842, -7.430, 0.002, 0.098 5.844, 0.994, 0.060, -0.9, 1.1s ID 9-3: * 3 5 156 P3m1 3.66 1c 1a 1b , vol=30.2 ų 0.842, -7.431, 0.002, 0.086 5.854, 0.994, 0.060, -0.9, 1.3s ID 10-4: * 3 5 156 P3m1 3.66 1c 1a 1b , vol=30.2 ų 0.842, -7.431, 0.002, 0.000 5.844, 0.994, 0.060, -0.9, 1.3s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=5.8416, R2=0.9944, Chi2=0.0596, score=-0.8570, accepted=True, E=-7.4306, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=5.8416, R2=0.9944, Chi2=0.0596 Best structure saved to 0510/cifs/Match_B2Sc_156.cif Accepted solution: spg=156, Wr=5.8416, R2=0.9944, Chi2=0.0596, score=-0.8570, E=-7.4306, dE=0.0002, Good fit found early: spg=156, R2=0.9944, Chi2=0.0596, dE_global=0.0002. Stopping search after pair 5/335 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 01.9s 2) Structure inference: 5m 18.1s Total: 9m 20.0s Best solution: spg=156, Wr=5.8416, R2=0.9944, Chi2=0.0596, score=-0.8570, E=-7.4306, dE=0.0002, Return best result in spg=156. Best inferred-SG score observed: -0.8570