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BNi4Y_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBNi4Y
Crystal Systemhexagonal
Input SG191
Solved SG191
R20.9987
Chi20.0239
Rwp/Wr3.4987
Statusaccepted
Valid Structures18
Candidates570
Total Time15m 25.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs272
Refined Structures17
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
240 2 73 1194.6 0.0074 444 14 4.125 4.979 8.611 27.863 241 2 73 1194.6 0.0074 444 14 4.125 8.611 4.979 27.863 242 7 65 311.4 0.0560 282 17 4.127 2.600 8.637 13.869 243 2 63 898.8 0.0175 276 16 4.231 26.035 4.979 6.934 244 5 62 311.4 0.0392 493 15 4.459 13.869 2.600 8.637 245 5 62 298.5 0.0268 411 28 4.613 13.912 4.977 4.311 246 2 73 1126.1 0.0165 316 14 4.652 13.938 9.372 8.620 247 2 73 1126.1 0.0165 316 14 4.652 9.372 13.938 8.620 248 2 73 1126.1 0.0165 318 14 4.666 13.938 8.620 9.372 249 2 73 1126.1 0.0165 318 14 4.666 8.620 13.938 9.372 250 5 62 298.5 0.0268 411 29 4.688 4.311 4.977 13.912 251 2 73 1126.1 0.0165 326 14 4.725 9.372 8.620 13.938 252 2 73 1126.1 0.0165 326 14 4.725 8.620 9.372 13.938 253 1 109 891.1 0.0799 192 9 4.951 8.606 12.032 254 2 65 605.8 0.0855 138 21 5.273 9.376 4.118 15.693 255 1 21 605.8 0.0855 142 21 5.349 4.118 9.376 15.693 256 2 73 1196.5 0.0179 316 17 5.423 13.938 9.958 8.620 257 2 73 1196.5 0.0179 316 17 5.423 9.958 13.938 8.620 258 2 73 1196.5 0.0179 318 17 5.440 13.938 8.620 9.958 259 2 73 1196.5 0.0179 318 17 5.440 8.620 13.938 9.958 260 2 65 605.8 0.0855 148 21 5.461 4.118 9.376 15.693 261 2 73 1196.5 0.0179 326 17 5.508 9.958 8.620 13.938 262 2 73 1196.5 0.0179 326 17 5.508 8.620 9.958 13.938 263 1 55 605.8 0.0855 162 21 5.714 9.376 4.118 15.693 264 1 55 605.8 0.0855 162 21 5.714 4.118 9.376 15.693 265 2 73 1189.2 0.0222 348 15 5.835 13.869 17.223 4.979 266 2 73 1189.2 0.0222 348 15 5.835 17.223 13.869 4.979 267 2 73 1189.2 0.0222 366 15 5.984 17.223 4.979 13.869 268 2 73 1189.2 0.0222 366 15 5.984 4.979 17.223 13.869 269 2 73 1189.2 0.0222 374 15 6.049 13.869 4.979 17.223 270 2 73 1189.2 0.0222 374 15 6.049 4.979 13.869 17.223 271 2 59 605.8 0.0855 378 21 8.728 9.376 4.118 15.693 272 2 59 605.8 0.0855 388 21 8.842 4.118 9.376 15.693 [Pair 1/272] vol=74.6 ų, spg=47, dims= 4.310 6.954 2.488: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1c'], ['2t', '2s'], ['1e']] [Pair 2/272] vol=74.6 ų, spg=47, dims= 6.954 4.310 2.488: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1c'], ['2t', '2s'], ['1e']] [Pair 3/272] vol=74.6 ų, spg=47, dims= 2.488 6.954 4.310: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1c'], ['2t', '2s'], ['1e']] [Pair 4/272] vol=74.6 ų, spg=47, dims= 6.954 2.488 4.310: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1c'], ['2t', '2s'], ['1e']] [Pair 5/272] vol=74.6 ų, spg=47, dims= 4.310 2.488 6.954: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1c'], ['2t', '2s'], ['1e']] [Pair 6/272] vol=74.6 ų, spg=47, dims= 2.488 4.310 6.954: 1 WP choices. WP #1: spg=47, count=1, dof=2, n_wps=4, wyckoff=[['1c'], ['2t', '2s'], ['1e']] ID 1-3: * 6 5 47 Pmmm 7.45 1c 2t 2s 1e , vol=74.6 ų 0.880, -5.676, 0.084, 0.019 52.558, 0.713, 5.396, -21.0, 11.3s [best-energy-ok] ID 2-4: * 6 5 47 Pmmm 7.45 1c 2t 2s 1e , vol=74.6 ų 0.868, -5.675, 0.091, 0.250 53.998, 0.697, 5.696, -21.7, 5.7s ID 3-5: * 6 5 47 Pmmm 7.45 1c 2t 2s 1e , vol=74.6 ų 0.880, -5.676, 0.084, 0.099 53.065, 0.707, 5.501, -21.3, 2.0s ID 4-8: * 6 5 47 Pmmm 7.45 1c 2t 2s 1e , vol=74.6 ų 0.880, -5.676, 0.084, 0.019 52.558, 0.713, 5.396, -21.0, 3.7s ID 5-11: * 6 5 47 Pmmm 7.45 1c 2t 2s 1e , vol=74.6 ų 0.868, -5.675, 0.091, 0.250 53.998, 0.697, 5.696, -21.7, 5.8s Metrics: Wr=52.5577, R2=0.7128, Chi2=5.3962, score=-21.0332, accepted=False, E=-5.6759, dE=0.0000 Final refinement results: Wr=52.5577, R2=0.7128, Chi2=5.3962 Best structure saved to 0510/cifs/Match_BNi4Y_47.cif [Pair 7/272] vol=74.6 ų, spg=25, dims= 4.310 6.954 2.488: 1 WP choices. WP #1: spg=25, count=1, dof=6, n_wps=4, wyckoff=[['1b'], ['2h', '2g'], ['1c']] ID 6-2: * 6 9 25 Pmm2 7.45 1b 2h 2g 1c , vol=74.6 ų 0.880, -5.676, 0.084, 0.019 52.558, 0.713, 5.396, -21.0, 3.7s [best-energy-ok] ID 7-5: * 6 9 25 Pmm2 7.45 1b 2h 2g 1c , vol=74.6 ų 0.883, -5.647, 0.081, 0.055 64.498, 0.567, 8.127, -26.6, 1.5s ID 8-8: * 6 9 25 Pmm2 7.45 1b 2h 2g 1c , vol=74.6 ų 0.804, -5.668, 0.051, 0.087 71.217, 0.473, 9.908, -29.8, 1.9s ID 9-10: * 6 9 25 Pmm2 7.45 1b 2h 2g 1c , vol=74.6 ų 0.805, -5.668, 0.050, 0.069 71.343, 0.471, 9.943, -29.8, 1.9s ID 10-11: * 6 9 25 Pmm2 7.45 1b 2h 2g 1c , vol=74.6 ų 0.879, -5.676, 0.085, 0.029 52.309, 0.715, 5.345, -20.9, 9.0s [best-energy-ok] ID 11-13: * 6 9 25 Pmm2 7.45 1b 2h 2g 1c , vol=74.6 ų 0.732, -5.437, 0.101, 0.057 82.661, 0.290, 13.348, -35.3, 2.4s ID 12-17: * 6 9 25 Pmm2 7.45 1b 2h 2g 1c , vol=74.6 ų 0.719, -6.009, 0.045, 0.004 80.840, 0.320, 12.766, -34.4, 3.0s ID 13-18: * 6 9 25 Pmm2 7.45 1b 2h 2g 1c , vol=74.6 ų 0.880, -5.676, 0.084, 0.019 52.558, 0.713, 5.396, -21.0, 3.9s ID 14-20: * 6 9 25 Pmm2 7.45 1b 2h 2g 1c , vol=74.6 ų 0.668, -5.512, 0.105, 0.093 Metrics: Wr=52.3089, R2=0.7155, Chi2=5.3452, score=-20.9194, accepted=False, E=-5.6759, dE=0.3333 Final refinement results: Wr=52.3089, R2=0.7155, Chi2=5.3452 Best structure saved to 0510/cifs/Match_BNi4Y_25.cif [Pair 8/272] vol=149.2 ų, spg=191, dims= 4.977 6.954: 2 WP choices. WP #1: spg=191, count=4, dof=1, n_wps=5, wyckoff=[['1b', '1a'], ['6i', '2c'], ['2d']] WP #2: spg=191, count=4, dof=1, n_wps=5, wyckoff=[['2d'], ['6i', '2c'], ['1b', '1a']] ID 15-3: * 12 3 191 P6/mmm 7.45 2d 6i 2c 1b 1a , vol=149.2 ų 0.981, -6.521, 0.000, 0.095 3.499, 0.999, 0.024, 0.1, 1.9s [best-energy-ok] ID 16-4: * 12 3 191 P6/mmm 7.45 2d 6i 2c 1b 1a , vol=149.2 ų 0.981, -6.521, 0.001, 0.072 3.500, 0.999, 0.024, 0.1, 1.9s ID 17-5: * 12 3 191 P6/mmm 7.45 2d 6i 2c 1b 1a , vol=149.2 ų 0.981, -6.521, 0.001, 0.072 3.500, 0.999, 0.024, 0.1, 2.0s ID 18-6: * 12 3 191 P6/mmm 7.45 2d 6i 2c 1b 1a , vol=149.2 ų 0.981, -6.521, 0.000, 0.095 3.499, 0.999, 0.024, 0.1, 1.8s [best-energy-ok] Metrics: Wr=3.4987, R2=0.9987, Chi2=0.0239, score=0.0938, accepted=True, E=-6.5213, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.4987, R2=0.9987, Chi2=0.0239 Best structure saved to 0510/cifs/Match_BNi4Y_191.cif Accepted solution: spg=191, Wr=3.4987, R2=0.9987, Chi2=0.0239, score=0.0938, E=-6.5213, dE=0.0001, Good fit found early: spg=191, R2=0.9987, Chi2=0.0239, dE_global=0.0001. Stopping search after pair 8/272 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 04.4s 2) Structure inference: 3m 20.8s Total: 15m 25.1s Best solution: spg=191, Wr=3.4987, R2=0.9987, Chi2=0.0239, score=0.0938, E=-6.5213, dE=0.0001, Return best result in spg=191. Best inferred-SG score observed: 0.0938