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BaGe2P2_105
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaGe2P2
Crystal Systemtetragonal
Input SG105
Solved SG105
R20.9981
Chi20.0379
Rwp/Wr4.1814
Statusaccepted
Valid Structures29
Candidates100
Total Time13m 55.7s
Search Details
Phase 1 SGs76
Phase 2 Pairs43
Refined Structures27
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 74/76: spg=48 | Found 3 cell(s): vol=1029.1 ų Phase 1 — rank 75/76: spg=54 | Found 8 cell(s): vol=1028.1–1030.7 ų Phase 1 — rank 76/76: spg=61 | Found 3 cell(s): vol=1030.5 ų Phase 2: ranked 43 (cell, SPG) pair(s) from 76 seed SPG candidates. Volume range: 513.7–1030.7 ų | Total candidates: 100 Phase 2 strategy: globally rank every (cell, SPG) pair by a balanced score combining relative estimated trials and relative volume (trial_weight=0.65, volume_weight=0.35), then break ties by (fewer estimated trials, smaller volume, fewer candidates), then (symmetry, SG prediction rank, missing, chi2). Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 2 105 514.6 0.0017 136 2 0.042 7.725 8.623 2 1 28 513.7 0.0020 72 9 0.059 17.239 7.727 3.857 3 2 115 514.6 0.0017 104 8 0.062 7.725 8.623 4 1 31 513.7 0.0021 100 9 0.070 17.239 7.727 3.857 5 1 26 513.7 0.0021 100 10 0.074 17.239 7.727 3.857 6 1 28 514.4 0.0025 112 8 0.076 8.609 7.726 7.735 7 1 28 514.9 0.0028 118 7 0.078 7.735 8.616 7.727 8 1 28 514.4 0.0024 122 8 0.078 7.735 7.726 8.609 9 1 31 514.4 0.0024 140 7 0.079 8.609 7.726 7.735 10 2 59 514.4 0.0024 142 7 0.080 8.609 7.735 7.726 11 2 59 514.4 0.0024 145 7 0.081 7.735 8.609 7.726 12 1 31 514.4 0.0024 150 7 0.082 7.735 7.726 8.609 13 2 59 513.7 0.0021 140 9 0.083 17.239 3.857 7.727 14 1 26 514.4 0.0024 140 8 0.084 8.609 7.726 7.735 15 1 26 514.4 0.0025 150 8 0.088 7.735 7.726 8.609 16 3 57 514.9 0.0029 193 6 0.094 7.727 8.616 7.735 17 2 59 513.7 0.0021 182 9 0.095 3.857 17.239 7.727 18 3 55 514.9 0.0029 225 6 0.102 8.616 7.727 7.735 19 3 55 514.9 0.0029 225 6 0.102 7.727 8.616 7.735 20 2 63 1029.1 0.0013 184 8 0.105 10.929 10.920 8.623 21 1 28 513.7 0.0021 212 10 0.107 3.857 7.727 17.239 22 1 26 513.7 0.0020 240 9 0.108 3.857 7.727 17.239 23 1 31 513.7 0.0021 240 9 0.109 3.857 7.727 17.239 24 2 25 513.7 0.0020 252 10 0.116 17.239 7.727 3.857 25 2 25 514.4 0.0023 260 9 0.119 7.735 8.609 7.726 26 2 25 514.4 0.0023 272 9 0.121 7.735 7.726 8.609 27 2 60 1029.3 0.0012 264 8 0.124 10.930 10.925 8.620 28 2 25 513.7 0.0020 300 10 0.127 3.857 17.239 7.727 29 2 25 513.7 0.0020 420 10 0.150 3.857 7.727 17.239 30 1 61 1030.5 0.0023 150 13 0.152 7.735 15.450 8.623 31 1 61 1030.5 0.0023 150 13 0.152 8.623 7.735 15.450 32 1 61 1030.5 0.0023 150 13 0.152 15.450 8.623 7.735 33 2 60 1030.5 0.0024 268 13 0.204 8.623 7.735 15.450 34 2 60 1030.5 0.0021 300 14 0.212 7.735 15.450 8.623 35 5 62 1029.3 0.0012 820 8 0.219 8.620 10.930 10.925 36 5 62 1029.3 0.0012 880 8 0.227 10.925 8.620 10.930 37 5 62 1030.5 0.0026 750 16 0.388 8.623 15.450 7.735 38 5 62 1030.5 0.0019 960 16 0.392 15.450 8.623 7.735 39 5 62 1030.4 0.0028 750 16 0.400 7.727 15.470 8.620 40 5 62 1030.7 0.0039 890 12 0.435 15.470 17.245 3.864 41 5 62 1030.5 0.0021 990 18 0.436 15.450 7.735 8.623 42 5 62 1030.5 0.0020 990 19 0.436 8.623 7.735 15.450 43 5 62 1030.7 0.0038 1310 14 0.564 15.470 3.864 17.245 [Pair 1/43] vol=514.6 ų, spg=105, dims= 7.725 8.623: 2 WP choices. WP #1: spg=105, count=2, dof=9, n_wps=5, wyckoff=[['2c', '2a'], ['4e', '4e'], ['8f']] ID 1-2: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.913, -4.740, 0.010, 0.057 7.145, 0.995, 0.111, -1.4, 11.4s [best-energy-ok] ID 2-3: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.989, -4.915, 0.001, 0.098 4.185, 0.998, 0.038, -0.2, 4.5s [best-energy-ok] ID 3-4: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.990, -4.916, 0.003, 0.075 4.255, 0.998, 0.039, -0.2, 4.3s ID 4-5: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.953, -4.812, 0.013, 0.092 4.178, 0.998, 0.038, -0.2, 54.4s ID 5-7: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.916, -4.739, 0.012, 0.102 4.251, 0.998, 0.039, -0.2, 4.4s ID 6-9: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.687, -4.442, 0.057, 0.074 ID 7-14: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.737, -4.438, 0.058, 0.079 61.960, 0.590, 8.329, -25.6, 51.6s ID 8-17: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.904, -4.725, 0.001, 0.082 57.849, 0.643, 7.261, -23.6, 10.3s ID 9-18: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.990, -4.916, 0.003, 0.095 4.184, 0.998, 0.038, -0.2, 4.6s [best-energy-ok] ID 10-22: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.990, -4.916, 0.002, 0.097 4.250, 0.998, 0.039, -0.2, 4.7s ID 11-24: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.990, -4.915, 0.003, 0.097 4.253, 0.998, 0.039, -0.2, 5.0s ID 12-28: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.990, -4.916, 0.003, 0.070 4.184, 0.998, 0.038, -0.2, 4.6s [best-energy-ok] ID 13-31: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.990, -4.916, 0.003, 0.083 4.250, 0.998, 0.039, -0.2, 4.6s ID 14-32: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.991, -4.916, 0.003, 0.097 4.250, 0.998, 0.039, -0.2, 4.7s ID 15-33: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.990, -4.916, 0.002, 0.090 4.254, 0.998, 0.039, -0.2, 4.3s ID 16-35: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.903, -4.726, 0.001, 0.092 58.133, 0.639, 7.332, -23.8, 2.8s ID 17-38: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.990, -4.916, 0.002, 0.087 4.254, 0.998, 0.039, -0.2, 4.5s ID 18-40: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.990, -4.916, 0.001, 0.097 4.254, 0.998, 0.039, -0.2, 4.4s Refinement failed; continuing search without refined metrics. ID 19-42: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.926, -4.746, 0.011, 0.072 [refine-failed] ID 20-43: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.990, -4.916, 0.002, 0.048 4.251, 0.998, 0.039, -0.2, 11.8s ID 21-48: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.991, -4.916, 0.002, 0.085 4.181, 0.998, 0.038, -0.2, 5.0s [best-energy-ok] ID 22-49: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.829, -4.674, 0.032, 0.075 73.307, 0.426, 11.660, -31.0, 25.9s ID 23-51: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.990, -4.916, 0.002, 0.076 4.251, 0.998, 0.039, -0.2, 4.8s ID 24-52: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.990, -4.916, 0.003, 0.084 4.183, 0.998, 0.038, -0.2, 4.9s ID 25-55: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.949, -4.682, 0.007, 0.087 4.252, 0.998, 0.039, -0.2, 4.8s ID 26-59: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.910, -4.726, 0.000, 0.072 56.376, 0.660, 6.896, -22.9, 3.1s ID 27-60: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.990, -4.916, 0.002, 0.070 4.251, 0.998, 0.039, -0.2, 7.4s ID 28-62: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.990, -4.915, 0.003, 0.094 4.254, 0.998, 0.039, -0.2, 4.6s ID 29-68: * 20 11 105 P42mc 4.45 2c 2a 4e 4e 8f , vol=514.6 ų 0.990, -4.916, 0.002, 0.075 4.183, 0.998, 0.038, -0.2, 5.0s Metrics: Wr=4.1814, R2=0.9981, Chi2=0.0379, score=-0.1830, accepted=True, E=-4.9160, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=4.1814, R2=0.9981, Chi2=0.0379 Best structure saved to 0510/cifs/Match_BaGe2P2_105.cif Accepted solution: spg=105, Wr=4.1814, R2=0.9981, Chi2=0.0379, score=-0.1830, E=-4.9160, dE=0.0002, Good fit found early: spg=105, R2=0.9981, Chi2=0.0379, dE_global=0.0002. Stopping search after pair 1/43 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 46.3s 2) Structure inference: 10m 09.4s Total: 13m 55.7s Best solution: spg=105, Wr=4.1814, R2=0.9981, Chi2=0.0379, score=-0.1830, E=-4.9160, dE=0.0002, Return best result in spg=105. Best inferred-SG score observed: -0.1830