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Bi2O3_159
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBi2O3
Crystal Systemtrigonal
Input SG159
Solved SG186
R20.994
Chi20.0558
Rwp/Wr7.674
Statusaccepted
Valid Structures36
Candidates416
Total Time22m 13.6s
Search Details
Phase 1 SGs152
Phase 2 Pairs284
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
258 6 12 429.3 0.0865 509 8 1.695 18.348 5.953 4.178 70.150 259 2 12 767.5 0.0535 386 9 1.717 14.826 13.174 4.120 72.540 260 2 62 728.8 0.0240 260 29 1.727 3.776 24.547 7.862 261 2 62 718.3 0.0148 408 28 1.738 5.260 6.133 22.268 262 6 12 459.3 0.0736 397 12 1.744 10.541 9.014 6.481 48.230 263 1 63 1407.7 0.0171 266 20 1.770 7.105 23.785 8.330 264 2 62 724.4 0.0310 264 25 1.788 6.133 22.457 5.260 265 1 63 1295.5 0.0652 164 12 1.794 13.434 6.133 15.724 266 1 63 1295.5 0.0652 168 12 1.816 15.724 6.133 13.434 267 1 36 859.1 0.0366 390 13 1.855 4.182 34.555 5.945 268 1 36 844.3 0.0682 180 18 1.867 13.677 3.930 15.708 269 1 63 1295.5 0.0652 192 12 1.941 6.133 13.434 15.724 270 1 63 1295.5 0.0652 204 12 2.001 6.133 15.724 13.434 271 1 63 1295.5 0.0652 210 12 2.030 15.724 13.434 6.133 272 1 63 1457.7 0.0305 231 19 2.067 24.761 11.944 4.929 273 1 63 1295.5 0.0652 218 12 2.068 13.434 15.724 6.133 274 2 62 861.5 0.0325 557 13 2.119 34.626 5.953 4.179 275 2 62 861.5 0.0325 566 13 2.136 5.953 4.179 34.626 276 2 62 774.5 0.0567 274 21 2.205 7.774 10.343 9.633 277 1 63 1407.7 0.0412 208 20 2.227 23.785 8.330 7.105 278 1 63 1457.7 0.0305 283 18 2.230 11.944 24.761 4.929 279 1 36 844.3 0.0580 280 19 2.240 3.930 13.677 15.708 280 2 62 774.5 0.0567 301 21 2.312 10.343 7.774 9.633 281 1 63 1252.2 0.0689 168 20 2.319 12.266 4.150 24.601 282 2 62 851.4 0.0416 312 24 2.323 4.695 12.230 14.826 283 1 63 1407.7 0.0365 268 20 2.409 8.330 23.785 7.105 284 2 62 851.4 0.0416 384 24 2.577 12.230 4.695 14.826 [Pair 1/284] vol=328.0 ų, spg=194, dims= 7.859 6.133: 1 WP choices. WP #1: spg=194, count=2, dof=3, n_wps=4, wyckoff=[['4f', '2c', '2b'], ['12k']] [Pair 2/284] vol=328.0 ų, spg=163, dims= 7.859 6.133: 1 WP choices. WP #1: spg=163, count=6, dof=4, n_wps=4, wyckoff=[['4f', '2c', '2b'], ['12i']] [Pair 3/284] vol=164.0 ų, spg=59, dims= 6.132 6.806 3.931: 2 WP choices. WP #1: spg=59, count=1, dof=5, n_wps=3, wyckoff=[['4e'], ['4e', '2a']] ID 1-2: * 10 8 59 Pmmn 9.43 4e 4e 2a , vol=164.0 ų 0.472, -4.787, 0.070, 0.073 ID 2-13: * 10 8 59 Pmmn 9.43 4e 4e 2a , vol=164.0 ų 0.493, -4.724, 0.163, 0.097 ID 3-17: * 10 8 59 Pmmn 9.43 4e 4e 2a , vol=164.0 ų 0.485, -4.729, 0.162, 0.167 ID 4-18: * 10 8 59 Pmmn 9.43 4e 4e 2a , vol=164.0 ų 0.477, -4.789, 0.071, 0.064 ID 5-21: * 10 8 59 Pmmn 9.43 4e 4e 2a , vol=164.0 ų 0.558, -4.831, 0.046, 0.061 WP #2: spg=59, count=1, dof=5, n_wps=4, wyckoff=[['2b', '2a'], ['4e', '2a']] ID 6-2: * 10 8 59 Pmmn 9.43 2b 2a 4e 2a , vol=164.0 ų 0.820, -4.987, 0.137, 0.170 60.112, 0.632, 3.426, -23.8, 40.6s [best-energy-ok] ID 7-3: * 10 8 59 Pmmn 9.43 2b 2a 4e 2a , vol=164.0 ų 0.600, -5.013, 0.122, 0.098 ID 8-7: * 10 8 59 Pmmn 9.43 2b 2a 4e 2a , vol=164.0 ų 0.742, -4.998, 0.134, 0.206 74.086, 0.440, 5.204, -30.0, 22.5s ID 9-12: * 10 8 59 Pmmn 9.43 2b 2a 4e 2a , vol=164.0 ų 0.621, -5.012, 0.119, 0.204 ID 10-15: * 10 8 59 Pmmn 9.43 2b 2a 4e 2a , vol=164.0 ų 0.604, -5.014, 0.120, 0.072 ID 11-17: * 10 8 59 Pmmn 9.43 2b 2a 4e 2a , vol=164.0 ų 0.627, -5.010, 0.125, 0.137 ID 12-18: * 10 8 59 Pmmn 9.43 2b 2a 4e 2a , vol=164.0 ų 0.911, -4.964, 0.157, 0.090 34.059, 0.882, 1.100, -12.5, 4.2s [best-energy-ok] Metrics: Wr=34.0595, R2=0.8817, Chi2=1.0998, score=-12.5212, accepted=False, E=-4.9644, dE=0.0492 Final refinement results: Wr=34.0595, R2=0.8817, Chi2=1.0998 Best structure saved to 0510/cifs/Match_Bi2O3_59.cif [Pair 4/284] vol=164.0 ų, spg=59, dims= 6.806 6.132 3.931: 2 WP choices. WP #1: spg=59, count=1, dof=5, n_wps=3, wyckoff=[['4e'], ['4e', '2a']] ID 13-2: * 10 8 59 Pmmn 9.43 4e 4e 2a , vol=164.0 ų 0.431, -4.453, 0.146, 0.091 ID 14-18: * 10 8 59 Pmmn 9.43 4e 4e 2a , vol=164.0 ų 0.431, -4.453, 0.147, 0.087 ID 15-21: * 10 8 59 Pmmn 9.43 4e 4e 2a , vol=164.0 ų 0.476, -4.543, 0.123, 0.076 WP #2: spg=59, count=1, dof=5, n_wps=4, wyckoff=[['2b', '2a'], ['4e', '2a']] ID 16-2: * 10 8 59 Pmmn 9.43 2b 2a 4e 2a , vol=164.0 ų 0.527, -4.598, 0.240, 0.193 ID 17-3: * 10 8 59 Pmmn 9.43 2b 2a 4e 2a , vol=164.0 ų 0.415, -4.620, 0.240, 0.071 ID 18-7: * 10 8 59 Pmmn 9.43 2b 2a 4e 2a , vol=164.0 ų 0.484, -4.606, 0.236, 0.162 ID 19-12: * 10 8 59 Pmmn 9.43 2b 2a 4e 2a , vol=164.0 ų 0.399, -4.621, 0.245, 0.074 ID 20-13: * 10 8 59 Pmmn 9.43 2b 2a 4e 2a , vol=164.0 ų 0.411, -4.620, 0.240, 0.098 ID 21-15: * 10 8 59 Pmmn 9.43 2b 2a 4e 2a , vol=164.0 ų 0.405, -4.621, 0.243, 0.054 ID 22-16: * 10 8 59 Pmmn 9.43 2b 2a 4e 2a , vol=164.0 ų 0.411, -4.620, 0.240, 0.098 ID 23-17: * 10 8 59 Pmmn 9.43 2b 2a 4e 2a , vol=164.0 ų 0.429, -4.617, 0.242, 0.169 ID 24-18: * 10 8 59 Pmmn 9.43 2b 2a 4e 2a , vol=164.0 ų 0.529, -4.597, 0.238, 0.201 [Pair 5/284] vol=328.0 ų, spg=186, dims= 7.859 6.133: 1 WP choices. WP #1: spg=186, count=1, dof=7, n_wps=4, wyckoff=[['6c', '2b'], ['6c', '6c']] ID 25-5: * 20 9 186 P63mc 9.43 6c 2b 6c 6c , vol=328.0 ų 0.392, -4.372, 0.098, 0.093 ID 26-6: * 20 9 186 P63mc 9.43 6c 2b 6c 6c , vol=328.0 ų 0.985, -5.433, 0.041, 0.078 7.745, 0.994, 0.057, -1.6, 4.1s [best-energy-ok] ID 27-11: * 20 9 186 P63mc 9.43 6c 2b 6c 6c , vol=328.0 ų 0.980, -5.577, 0.020, 0.089 7.674, 0.994, 0.056, -1.6, 3.1s [best-energy-ok] ID 28-17: * 20 9 186 P63mc 9.43 6c 2b 6c 6c , vol=328.0 ų 0.266, -4.092, 0.276, 0.053 ID 29-20: * 20 9 186 P63mc 9.43 6c 2b 6c 6c , vol=328.0 ų 0.649, -4.103, 0.201, 0.074 ID 30-23: * 20 9 186 P63mc 9.43 6c 2b 6c 6c , vol=328.0 ų 0.983, -5.414, 0.073, 0.074 8.447, 0.993, 0.068, -1.9, 4.4s ID 31-24: * 20 9 186 P63mc 9.43 6c 2b 6c 6c , vol=328.0 ų 0.984, -5.306, 0.087, 0.094 7.393, 0.994, 0.052, -1.5, 3.9s ID 32-25: * 20 9 186 P63mc 9.43 6c 2b 6c 6c , vol=328.0 ų 0.265, -4.092, 0.283, 0.085 ID 33-30: * 20 9 186 P63mc 9.43 6c 2b 6c 6c , vol=328.0 ų 0.983, -4.811, 0.097, 0.077 7.813, 0.994, 0.058, -1.6, 3.2s ID 34-33: * 20 9 186 P63mc 9.43 6c 2b 6c 6c , vol=328.0 ų 0.362, -4.386, 0.069, 0.242 ID 35-37: * 20 9 186 P63mc 9.43 6c 2b 6c 6c , vol=328.0 ų 0.265, -4.092, 0.279, 0.062 ID 36-39: * 20 9 186 P63mc 9.43 6c 2b 6c 6c , vol=328.0 ų 0.984, -5.437, 0.061, 0.078 7.619, 0.994, 0.055, -1.6, 4.7s Metrics: Wr=7.6740, R2=0.9940, Chi2=0.0558, score=-1.5898, accepted=True, E=-5.5771, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=7.6740, R2=0.9940, Chi2=0.0558 Best structure saved to 0510/cifs/Match_Bi2O3_186.cif Accepted solution: spg=186, Wr=7.6740, R2=0.9940, Chi2=0.0558, score=-1.5898, E=-5.5771, dE=0.0000, Good fit found early: spg=186, R2=0.9940, Chi2=0.0558, dE_global=0.0000. Stopping search after pair 5/284 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 02.4s 2) Structure inference: 9m 11.2s Total: 22m 13.6s Best solution: spg=186, Wr=7.6740, R2=0.9940, Chi2=0.0558, score=-1.5898, E=-5.5771, dE=0.0000, Return best result in spg=186. Best inferred-SG score observed: -1.5898