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PdSiSr_198
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaPdSiSr
Crystal Systemcubic
Input SG198
Solved SG198
R20.9988
Chi20.0189
Rwp/Wr3.4834
Statusaccepted
Valid Structures31
Candidates1171
Total Time13m 04.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs287
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
248 5 62 801.2 0.0387 732 9 2.344 9.294 6.571 13.118 249 6 38 535.5 0.0406 660 15 2.346 13.156 4.380 9.293 250 3 59 583.1 0.0491 471 17 2.366 3.906 9.293 16.063 251 10 62 583.1 0.0111 936 29 2.375 16.063 9.293 3.906 252 10 62 535.5 0.0406 702 15 2.420 9.293 13.156 4.380 253 6 38 801.2 0.0387 786 9 2.429 13.118 9.294 6.571 254 6 55 801.2 0.0387 810 9 2.466 9.294 6.571 13.118 255 6 55 801.2 0.0387 810 9 2.466 6.571 9.294 13.118 256 6 38 535.5 0.0464 606 17 2.515 4.380 13.156 9.293 257 6 38 801.2 0.0387 858 9 2.538 9.294 13.118 6.571 258 5 62 823.3 0.0139 864 21 2.540 22.868 7.586 4.746 259 6 38 801.2 0.0387 876 9 2.564 13.118 6.571 9.294 260 6 62 1080.4 0.0051 1098 30 2.600 5.877 22.844 8.048 261 10 62 535.5 0.0464 702 17 2.707 4.380 13.156 9.293 262 6 38 801.2 0.0387 1002 9 2.742 6.571 13.118 9.294 263 10 62 583.0 0.0118 1152 30 2.745 9.265 3.905 16.113 264 6 38 535.5 0.0464 726 17 2.753 4.380 9.293 13.156 265 10 62 583.0 0.0170 936 28 2.772 3.905 9.265 16.113 266 6 55 801.2 0.0387 1026 9 2.775 13.118 6.571 9.294 267 6 55 801.2 0.0387 1026 9 2.775 6.571 13.118 9.294 268 3 62 1424.8 0.0081 858 23 2.804 4.746 13.156 22.820 269 6 38 801.2 0.0387 1068 9 2.831 9.294 6.571 13.118 270 3 62 1424.8 0.0081 912 23 2.890 13.156 4.746 22.820 271 6 38 801.2 0.0387 1122 9 2.902 6.571 9.294 13.118 272 10 62 535.5 0.0406 1026 15 2.925 9.293 4.380 13.156 273 10 62 535.5 0.0406 1026 15 2.925 13.156 4.380 9.293 274 10 62 535.5 0.0464 846 17 2.972 13.156 9.293 4.380 275 10 62 535.5 0.0464 846 17 2.972 4.380 9.293 13.156 276 6 55 801.2 0.0387 1188 9 2.986 13.118 9.294 6.571 277 6 55 801.2 0.0387 1188 9 2.986 9.294 13.118 6.571 278 6 62 1080.4 0.0079 1602 21 3.158 5.877 8.048 22.844 279 6 62 1080.4 0.0079 1710 21 3.263 8.048 5.877 22.844 280 3 62 1223.2 0.0126 762 29 3.266 18.736 9.293 7.025 281 6 62 1184.9 0.0141 1098 23 3.613 7.590 22.743 6.864 282 3 62 1228.2 0.0282 756 23 4.024 5.876 26.369 7.926 283 3 62 1228.2 0.0282 756 23 4.024 7.926 26.369 5.876 284 3 62 1228.2 0.0282 882 23 4.346 7.926 5.876 26.369 285 6 62 1184.9 0.0141 1638 23 4.413 6.864 7.590 22.743 286 6 62 1184.9 0.0141 1638 23 4.413 22.743 7.590 6.864 287 6 62 1184.9 0.0141 1674 23 4.461 7.590 6.864 22.743 [Pair 1/287] vol=283.7 ų, spg=92, dims= 6.570 6.571: 1 WP choices. WP #1: spg=92, count=4, dof=3, n_wps=3, wyckoff=[['4a'], ['4a'], ['4a']] ID 1-2: * 12 5 92 P41212 5.20 4a 4a 4a , vol=283.7 ų 0.782, -4.670, 0.040, 0.073 61.176, 0.618, 5.839, -24.7, 19.3s [best-energy-ok] ID 2-7: * 12 5 92 P41212 5.20 4a 4a 4a , vol=283.7 ų 0.580, -2.790, 0.092, 0.093 ID 3-10: * 12 5 92 P41212 5.20 4a 4a 4a , vol=283.7 ų 0.781, -4.671, 0.039, 0.036 61.300, 0.616, 5.863, -24.8, 11.3s ID 4-13: * 12 5 92 P41212 5.20 4a 4a 4a , vol=283.7 ų 0.575, -2.791, 0.092, 0.044 ID 5-15: * 12 5 92 P41212 5.20 4a 4a 4a , vol=283.7 ų 0.785, -4.663, 0.039, 0.312 60.842, 0.622, 5.775, -24.6, 4.8s [best-energy-ok] ID 6-18: * 12 5 92 P41212 5.20 4a 4a 4a , vol=283.7 ų 0.781, -4.672, 0.040, 0.027 61.162, 0.618, 5.836, -24.7, 12.4s Metrics: Wr=60.8420, R2=0.6217, Chi2=5.7754, score=-24.5593, accepted=False, E=-4.6633, dE=0.0084 Final refinement results: Wr=60.8420, R2=0.6217, Chi2=5.7754 Best structure saved to 0510/cifs/Match_PdSiSr_92.cif [Pair 2/287] vol=141.8 ų, spg=31, dims= 6.570 4.646 4.647: 1 WP choices. WP #1: spg=31, count=8, dof=6, n_wps=3, wyckoff=[['2a'], ['2a'], ['2a']] ID 7-1: * 6 9 31 Pmn21 5.20 2a 2a 2a , vol=141.8 ų 0.553, -2.983, 0.147, 0.083 ID 8-2: * 6 9 31 Pmn21 5.20 2a 2a 2a , vol=141.8 ų 0.551, -2.984, 0.147, 0.080 ID 9-4: * 6 9 31 Pmn21 5.20 2a 2a 2a , vol=141.8 ų 0.286, -3.787, 0.105, 0.093 ID 10-5: * 6 9 31 Pmn21 5.20 2a 2a 2a , vol=141.8 ų 0.359, -3.790, 0.115, 0.043 ID 11-7: * 6 9 31 Pmn21 5.20 2a 2a 2a , vol=141.8 ų 0.291, -3.770, 0.112, 0.087 ID 12-9: * 6 9 31 Pmn21 5.20 2a 2a 2a , vol=141.8 ų 0.359, -3.790, 0.114, 0.077 ID 13-10: * 6 9 31 Pmn21 5.20 2a 2a 2a , vol=141.8 ų 0.360, -3.788, 0.113, 0.058 ID 14-11: * 6 9 31 Pmn21 5.20 2a 2a 2a , vol=141.8 ų 0.267, -3.819, 0.086, 0.080 ID 15-12: * 6 9 31 Pmn21 5.20 2a 2a 2a , vol=141.8 ų 0.317, -3.794, 0.100, 0.086 ID 16-14: * 6 9 31 Pmn21 5.20 2a 2a 2a , vol=141.8 ų 0.346, -3.812, 0.091, 0.097 ID 17-15: * 6 9 31 Pmn21 5.20 2a 2a 2a , vol=141.8 ų 0.294, -3.791, 0.103, 0.078 ID 18-16: * 6 9 31 Pmn21 5.20 2a 2a 2a , vol=141.8 ų 0.290, -3.791, 0.102, 0.084 ID 19-17: * 6 9 31 Pmn21 5.20 2a 2a 2a , vol=141.8 ų 0.346, -3.812, 0.091, 0.097 ID 20-18: * 6 9 31 Pmn21 5.20 2a 2a 2a , vol=141.8 ų 0.361, -3.789, 0.116, 0.075 ID 21-19: * 6 9 31 Pmn21 5.20 2a 2a 2a , vol=141.8 ų 0.091, -3.040, 0.144, 0.099 ID 22-21: * 6 9 31 Pmn21 5.20 2a 2a 2a , vol=141.8 ų 0.553, -2.984, 0.147, 0.076 ID 23-22: * 6 9 31 Pmn21 5.20 2a 2a 2a , vol=141.8 ų 0.359, -3.790, 0.115, 0.048 ID 24-23: * 6 9 31 Pmn21 5.20 2a 2a 2a , vol=141.8 ų 0.273, -3.821, 0.087, 0.079 ID 25-24: * 6 9 31 Pmn21 5.20 2a 2a 2a , vol=141.8 ų 0.299, -3.789, 0.104, 0.080 [Pair 3/287] vol=283.7 ų, spg=198, dims= 6.571: 1 WP choices. WP #1: spg=198, count=89, dof=3, n_wps=3, wyckoff=[['4a'], ['4a'], ['4a']] ID 26-2: * 12 4 198 P213 5.20 4a 4a 4a , vol=283.7 ų 0.982, -4.857, 0.004, 0.025 3.648, 0.999, 0.021, 0.0, 2.3s [best-energy-ok] ID 27-7: * 12 4 198 P213 5.20 4a 4a 4a , vol=283.7 ų 0.325, -4.309, 0.027, 0.054 ID 28-10: * 12 4 198 P213 5.20 4a 4a 4a , vol=283.7 ų 0.305, -4.309, 0.026, 0.057 ID 29-13: * 12 4 198 P213 5.20 4a 4a 4a , vol=283.7 ų 0.985, -4.856, 0.004, 0.055 3.488, 0.999, 0.019, 0.1, 2.4s [best-energy-ok] ID 30-15: * 12 4 198 P213 5.20 4a 4a 4a , vol=283.7 ų 0.985, -4.856, 0.003, 0.049 3.483, 0.999, 0.019, 0.1, 2.5s [best-energy-ok] ID 31-18: * 12 4 198 P213 5.20 4a 4a 4a , vol=283.7 ų 0.982, -4.857, 0.004, 0.042 3.492, 0.999, 0.019, 0.1, 2.3s Metrics: Wr=3.4834, R2=0.9988, Chi2=0.0189, score=0.1010, accepted=True, E=-4.8561, dE=0.0011 Early stop: excellent solution found. Final refinement results: Wr=3.4834, R2=0.9988, Chi2=0.0189 Best structure saved to 0510/cifs/Match_PdSiSr_198.cif Accepted solution: spg=198, Wr=3.4834, R2=0.9988, Chi2=0.0189, score=0.1010, E=-4.8561, dE=0.0011, Good fit found early: spg=198, R2=0.9988, Chi2=0.0189, dE_global=0.0011. Stopping search after pair 3/287 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 45.5s 2) Structure inference: 4m 19.3s Total: 13m 04.8s Best solution: spg=198, Wr=3.4834, R2=0.9988, Chi2=0.0189, score=0.1010, E=-4.8561, dE=0.0011, Return best result in spg=198. Best inferred-SG score observed: 0.1010