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BaNb2O6_51
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaNb2O6
Crystal Systemorthorhombic
Input SG51
Solved SG51
R20.9989
Chi20.0251
Rwp/Wr3.2704
Statusaccepted
Valid Structures32
Candidates56
Total Time19m 03.9s
Search Details
Phase 1 SGs59
Phase 2 Pairs41
Refined Structures32
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 57/59: spg=3 | Found 9 cell(s): vol=265.7–1081.2 ų Phase 1 — rank 58/59: spg=11 | Found 6 cell(s): vol=265.7–1081.2 ų Phase 1 — rank 59/59: spg=4 | Found 6 cell(s): vol=265.7–1081.2 ų Phase 2: ranked 41 (cell, SPG) pair(s) from 59 seed SPG candidates. Volume range: 265.7–1282.9 ų | Total candidates: 56 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 1 51 266.3 0.0005 60 21 0.042 10.726 3.980 6.238 2 1 28 266.3 0.0005 78 21 0.048 10.726 6.238 3.980 3 1 14 266.6 0.0031 76 9 0.065 3.979 10.734 6.242 89.980 4 2 18 266.3 0.0005 145 21 0.066 6.238 10.726 3.980 5 1 10 266.6 0.0031 72 13 0.075 6.242 10.734 3.979 89.980 6 1 14 266.6 0.0031 76 13 0.077 6.242 10.734 3.979 89.980 7 1 14 266.7 0.0060 76 12 0.096 3.979 6.245 10.730 89.950 8 1 64 1065.2 0.0002 168 20 0.096 7.961 12.473 10.727 9 1 10 266.7 0.0023 144 15 0.101 6.245 3.979 12.425 59.740 10 1 10 266.7 0.0045 104 14 0.107 10.730 6.245 3.979 89.950 11 1 10 266.4 0.0037 128 14 0.110 10.721 3.979 6.245 89.950 12 1 21 1065.2 0.0002 224 20 0.111 7.961 12.473 10.727 13 1 14 265.7 0.0124 80 9 0.115 3.979 10.704 7.397 57.490 14 2 67 1065.2 0.0002 262 20 0.120 12.473 7.961 10.727 15 2 67 1065.2 0.0002 282 20 0.124 7.961 12.473 10.727 16 3 11 266.6 0.0031 220 13 0.130 6.242 10.734 3.979 89.980 17 1 21 1066.0 0.0008 234 13 0.160 7.964 21.464 6.236 18 2 67 1066.0 0.0008 268 13 0.171 21.464 7.964 6.236 19 3 11 266.7 0.0045 284 14 0.177 10.730 6.245 3.979 89.950 20 1 47 533.2 0.0026 150 22 0.181 21.478 3.980 6.238 21 1 47 533.2 0.0026 150 22 0.181 3.980 21.478 6.238 22 1 47 533.2 0.0026 150 22 0.181 6.238 21.478 3.980 23 1 47 533.2 0.0026 150 22 0.181 6.238 3.980 21.478 24 1 47 533.2 0.0026 150 22 0.181 21.478 6.238 3.980 25 1 47 533.2 0.0026 150 22 0.181 3.980 6.238 21.478 26 2 67 1066.0 0.0008 324 13 0.188 7.964 21.464 6.236 27 1 14 265.7 0.0278 80 13 0.188 7.397 10.704 3.979 57.490 28 1 10 265.7 0.0278 80 13 0.188 3.979 10.704 7.397 57.490 29 1 47 533.2 0.0031 115 29 0.195 10.739 7.959 6.238 30 1 47 533.2 0.0031 115 29 0.195 10.739 6.238 7.959 31 1 47 533.2 0.0031 115 29 0.195 7.959 10.739 6.238 32 1 47 533.2 0.0031 115 29 0.195 7.959 6.238 10.739 33 1 47 533.2 0.0031 115 29 0.195 6.238 10.739 7.959 34 1 47 533.2 0.0031 115 29 0.195 6.238 7.959 10.739 35 1 21 1066.4 0.0027 231 16 0.277 12.476 21.478 3.980 36 2 67 1066.4 0.0029 282 13 0.288 21.478 12.476 3.980 37 2 67 1066.4 0.0029 318 13 0.306 12.476 21.478 3.980 38 3 11 265.7 0.0278 240 13 0.326 3.979 10.704 7.397 57.490 39 1 21 1282.9 0.0269 367 14 0.905 3.297 16.278 23.908 40 2 67 1282.9 0.0269 402 14 0.948 16.278 3.297 23.908 41 2 67 1282.9 0.0269 454 14 1.007 3.297 16.278 23.908 [Pair 1/41] vol=266.3 ų, spg=51, dims= 10.726 3.980 6.238: 1 WP choices. WP #1: spg=51, count=1, dof=8, n_wps=6, wyckoff=[['2f'], ['4i'], ['4j', '4i', '2e', '2c']] ID 1-3: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.993, -8.479, 0.002, 0.099 3.522, 0.999, 0.029, 0.1, 10.3s [best-energy-ok] ID 2-4: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.992, -8.480, 0.002, 0.085 3.523, 0.999, 0.029, 0.1, 3.6s ID 3-5: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.992, -8.480, 0.004, 0.081 3.521, 0.999, 0.029, 0.1, 4.1s [best-energy-ok] ID 4-6: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.992, -8.479, 0.006, 0.088 3.521, 0.999, 0.029, 0.1, 3.8s [best-energy-ok] ID 5-11: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.991, -8.479, 0.001, 0.087 3.521, 0.999, 0.029, 0.1, 4.4s [best-energy-ok] ID 6-12: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.982, -7.711, 0.045, 0.100 3.277, 0.999, 0.025, 0.2, 5.6s ID 7-13: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.991, -8.480, 0.004, 0.066 3.521, 0.999, 0.029, 0.1, 4.6s [best-energy-ok] ID 8-14: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.992, -8.480, 0.002, 0.059 3.523, 0.999, 0.029, 0.1, 4.1s ID 9-15: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.991, -8.480, 0.002, 0.053 3.522, 0.999, 0.029, 0.1, 4.3s ID 10-17: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.992, -8.480, 0.003, 0.073 3.522, 0.999, 0.029, 0.1, 4.5s ID 11-18: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.993, -8.480, 0.003, 0.081 3.523, 0.999, 0.029, 0.1, 4.4s ID 12-19: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.992, -8.480, 0.001, 0.090 3.521, 0.999, 0.029, 0.1, 4.3s ID 13-21: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.993, -8.474, 0.009, 0.459 3.523, 0.999, 0.029, 0.1, 4.0s ID 14-22: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.992, -8.480, 0.004, 0.089 3.520, 0.999, 0.029, 0.1, 3.7s [best-energy-ok] ID 15-23: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.992, -8.479, 0.000, 0.095 3.523, 0.999, 0.029, 0.1, 5.9s ID 16-24: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.982, -7.711, 0.043, 0.080 3.275, 0.999, 0.025, 0.2, 5.0s ID 17-25: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.993, -8.479, 0.004, 0.087 3.523, 0.999, 0.029, 0.1, 4.0s ID 18-26: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.982, -7.711, 0.045, 0.057 3.275, 0.999, 0.025, 0.2, 5.5s ID 19-32: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.993, -8.479, 0.002, 0.083 3.270, 0.999, 0.025, 0.2, 4.3s [best-energy-ok] ID 20-36: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.982, -7.711, 0.046, 0.095 3.275, 0.999, 0.025, 0.2, 5.6s ID 21-39: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.992, -8.480, 0.003, 0.076 3.522, 0.999, 0.029, 0.1, 4.4s ID 22-40: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.991, -8.480, 0.003, 0.074 3.522, 0.999, 0.029, 0.1, 4.4s ID 23-41: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.991, -8.479, 0.005, 0.068 3.522, 0.999, 0.029, 0.1, 4.4s ID 24-43: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.993, -8.480, 0.003, 0.091 3.521, 0.999, 0.029, 0.1, 4.4s ID 25-44: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.993, -8.480, 0.004, 0.089 3.522, 0.999, 0.029, 0.1, 4.1s ID 26-45: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.993, -8.480, 0.003, 0.081 3.521, 0.999, 0.029, 0.1, 4.3s ID 27-48: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.990, -8.479, 0.003, 0.098 3.522, 0.999, 0.029, 0.1, 4.4s ID 28-49: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.992, -8.480, 0.001, 0.077 3.521, 0.999, 0.029, 0.1, 4.1s ID 29-50: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.982, -7.711, 0.046, 0.082 3.276, 0.999, 0.025, 0.2, 5.6s ID 30-55: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.982, -7.711, 0.046, 0.078 3.275, 0.999, 0.025, 0.2, 5.7s ID 31-58: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.982, -7.711, 0.045, 0.099 3.293, 0.999, 0.025, 0.2, 13.5s ID 32-59: * 18 11 51 Pmma 5.23 2f 4i 4j 4i 2e 2c , vol=266.3 ų 0.992, -8.480, 0.006, 0.091 3.523, 0.999, 0.029, 0.1, 5.0s Metrics: Wr=3.2704, R2=0.9989, Chi2=0.0251, score=0.1851, accepted=True, E=-8.4794, dE=0.0006 Early stop: excellent solution found. Final refinement results: Wr=3.2704, R2=0.9989, Chi2=0.0251 Best structure saved to 0510/cifs/Match_BaNb2O6_51.cif Accepted solution: spg=51, Wr=3.2704, R2=0.9989, Chi2=0.0251, score=0.1851, E=-8.4794, dE=0.0006, Good fit found early: spg=51, R2=0.9989, Chi2=0.0251, dE_global=0.0006. Stopping search after pair 1/41 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 22.3s 2) Structure inference: 8m 41.6s Total: 19m 03.9s Best solution: spg=51, Wr=3.2704, R2=0.9989, Chi2=0.0251, score=0.1851, E=-8.4794, dE=0.0006, Return best result in spg=51. Best inferred-SG score observed: 0.1851