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N5Nb4_87
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaN5Nb4
Crystal Systemtetragonal
Input SG87
Solved SG87
R20.9984
Chi20.0228
Rwp/Wr3.9782
Statusaccepted
Valid Structures12
Candidates42
Total Time12m 38.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs42
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 142/160: spg=46 | Found 36 cell(s): vol=208.1–1458.3 ų Phase 1 — rank 143/160: spg=54 | Found 47 cell(s): vol=416.2–1280.6 ų Phase 1 — rank 144/160: spg=61 | Found 42 cell(s): vol=416.2–1280.6 ų Phase 1 — rank 145/160: spg=38 | Found 51 cell(s): vol=320.1–1280.6 ų Phase 1 — rank 146/160: spg=40 | Found 36 cell(s): vol=320.1–1280.6 ų Phase 1 — rank 147/160: spg=39 | Found 31 cell(s): vol=416.2–1280.6 ų Phase 1 — rank 148/160: spg=65 | Found 49 cell(s): vol=320.1–1280.6 ų Phase 1 — rank 149/160: spg=35 | Found 49 cell(s): vol=320.1–1280.6 ų Phase 1 — rank 150/160: spg=21 | Found 22 cell(s): vol=320.1–1280.6 ų Phase 1 — rank 151/160: spg=20 | Found 26 cell(s): vol=320.1–1280.6 ų Phase 1 — rank 152/160: spg=41 | Found 22 cell(s): vol=416.2–1280.6 ų Phase 1 — rank 153/160: spg=67 | Found 31 cell(s): vol=416.2–1280.6 ų Phase 1 — rank 154/160: spg=63 | Found 34 cell(s): vol=320.1–1280.6 ų Phase 1 — rank 155/160: spg=36 | Found 34 cell(s): vol=320.1–1280.6 ų Phase 1 — rank 156/160: spg=66 | Found 24 cell(s): vol=416.2–1280.6 ų Phase 1 — rank 157/160: spg=37 | Found 24 cell(s): vol=416.2–1280.6 ų Phase 1 — rank 158/160: spg=64 | Found 22 cell(s): vol=416.2–1280.6 ų Phase 1 — rank 159/160: spg=68 | Found 18 cell(s): vol=416.2–1280.6 ų Phase 1 — rank 160/160: spg=69 | Found 15 cell(s): vol=416.2–1280.6 ų Phase 2: ranked 42 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 208.0–832.1 ų | Total candidates: 42 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 1 139 208.0 0.0001 12 2 0.008 6.937 4.323 2 1 87 208.0 0.0001 24 2 0.012 6.937 4.323 3 1 64 416.2 0.0001 44 2 0.020 9.813 9.811 4.323 4 1 64 416.2 0.0001 44 2 0.020 9.813 4.323 9.811 5 1 64 416.2 0.0001 44 2 0.020 4.323 9.813 9.811 6 1 63 416.2 0.0001 47 2 0.020 9.813 4.323 9.811 7 1 63 416.2 0.0001 57 2 0.022 9.813 9.811 4.323 8 1 137 208.0 0.0001 16 17 0.024 6.937 4.323 9 1 63 416.2 0.0001 72 2 0.025 4.323 9.813 9.811 10 1 55 416.2 0.0001 104 2 0.030 9.813 4.323 9.811 11 1 55 416.2 0.0001 104 2 0.030 4.323 9.813 9.811 12 1 62 416.2 0.0001 105 2 0.031 9.813 9.811 4.323 13 1 62 416.2 0.0001 105 2 0.031 4.323 9.813 9.811 14 1 36 416.2 0.0001 117 2 0.032 9.813 9.811 4.323 15 1 36 416.2 0.0001 117 2 0.032 9.813 4.323 9.811 16 1 62 416.2 0.0001 120 2 0.033 9.813 4.323 9.811 17 1 55 416.2 0.0001 144 2 0.036 9.813 9.811 4.323 18 1 36 416.2 0.0001 162 2 0.038 4.323 9.813 9.811 19 1 116 416.1 0.0001 65 26 0.086 9.811 4.323 20 1 116 416.1 0.0001 70 27 0.087 6.937 8.646 21 1 109 832.1 0.0001 153 13 0.093 9.811 8.645 22 1 92 416.1 0.0001 86 27 0.097 6.937 8.646 23 1 63 320.1 0.0076 57 11 0.239 6.650 9.811 4.906 24 1 36 320.1 0.0076 117 11 0.343 6.650 9.811 4.906 25 1 55 320.1 0.0076 120 14 0.388 9.811 6.650 4.906 26 1 55 320.1 0.0076 120 14 0.388 6.650 9.811 4.906 27 1 62 320.1 0.0076 96 28 0.483 4.906 6.650 9.811 28 1 62 320.1 0.0076 102 29 0.506 9.811 4.906 6.650 29 1 116 515.0 0.0305 80 14 0.700 14.719 2.377 30 1 55 359.6 0.0921 88 11 0.853 2.487 9.821 14.719 31 1 55 359.6 0.0921 88 11 0.853 9.821 2.487 14.719 32 1 62 359.6 0.0921 108 10 0.905 9.821 14.719 2.487 33 1 55 319.6 0.1516 88 11 0.982 9.813 2.216 14.694 34 1 55 319.6 0.1516 88 11 0.982 2.216 9.813 14.694 35 1 62 357.5 0.0512 144 17 1.054 14.643 2.488 9.813 36 1 62 319.6 0.1496 108 11 1.082 9.813 14.694 2.216 37 1 62 544.8 0.0406 120 21 1.196 4.905 22.071 5.033 38 1 62 544.8 0.0321 174 21 1.311 22.071 4.905 5.033 39 1 62 319.6 0.0881 144 21 1.369 14.694 2.216 9.813 40 1 62 544.8 0.0289 171 30 1.480 4.905 5.033 22.071 41 1 55 544.8 0.0321 216 22 1.494 22.071 5.033 4.905 42 1 55 544.8 0.0321 216 22 1.494 5.033 22.071 4.905 [Pair 1/42] vol=208.0 ų, spg=139, dims= 6.937 4.323: 1 WP choices. WP #1: spg=139, count=1, dof=2, n_wps=3, wyckoff=[['8h', '2a'], ['8i']] ID 1-3: * 18 4 139 I4/mmm 7.05 8h 2a 8i , vol=208.0 ų 0.686, -9.053, 0.007, 0.067 ID 2-8: * 18 4 139 I4/mmm 7.05 8h 2a 8i , vol=208.0 ų 0.686, -9.053, 0.007, 0.067 [Pair 2/42] vol=208.0 ų, spg=87, dims= 6.937 4.323: 1 WP choices. WP #1: spg=87, count=3, dof=4, n_wps=3, wyckoff=[['8h', '2b'], ['8h']] ID 3-3: * 18 6 87 I4/m 7.05 8h 2b 8h , vol=208.0 ų 0.648, -8.423, 0.179, 0.044 ID 4-10: * 18 6 87 I4/m 7.05 8h 2b 8h , vol=208.0 ų 0.533, -7.554, 0.240, 0.018 ID 5-11: * 18 6 87 I4/m 7.05 8h 2b 8h , vol=208.0 ų 0.649, -8.423, 0.180, 0.074 ID 6-12: * 18 6 87 I4/m 7.05 8h 2b 8h , vol=208.0 ų 0.912, -8.588, 0.020, 0.089 11.294, 0.987, 0.184, -3.1, 21.5s ID 7-13: * 18 6 87 I4/m 7.05 8h 2b 8h , vol=208.0 ų 0.983, -10.048, 0.001, 0.080 4.118, 0.998, 0.024, -0.2, 2.3s [best-energy-ok] ID 8-18: * 18 6 87 I4/m 7.05 8h 2b 8h , vol=208.0 ų 0.456, -8.762, 0.169, 0.080 ID 9-19: * 18 6 87 I4/m 7.05 8h 2b 8h , vol=208.0 ų 0.655, -8.124, 0.158, 0.044 ID 10-20: * 18 6 87 I4/m 7.05 8h 2b 8h , vol=208.0 ų 0.983, -10.048, 0.000, 0.062 3.978, 0.998, 0.023, -0.1, 2.6s [best-energy-ok] ID 11-22: * 18 6 87 I4/m 7.05 8h 2b 8h , vol=208.0 ų 0.883, -8.702, 0.259, 0.081 3.877, 0.998, 0.022, -0.1, 9.5s ID 12-24: * 18 6 87 I4/m 7.05 8h 2b 8h , vol=208.0 ų 0.508, -7.864, 0.018, 0.077 Metrics: Wr=3.9782, R2=0.9984, Chi2=0.0228, score=-0.0983, accepted=True, E=-10.0484, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.9782, R2=0.9984, Chi2=0.0228 Best structure saved to 0510/cifs/Match_N5Nb4_87.cif Accepted solution: spg=87, Wr=3.9782, R2=0.9984, Chi2=0.0228, score=-0.0983, E=-10.0484, dE=0.0000, Good fit found early: spg=87, R2=0.9984, Chi2=0.0228, dE_global=0.0000. Stopping search after pair 2/42 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 55.7s 2) Structure inference: 2m 42.9s Total: 12m 38.5s Best solution: spg=87, Wr=3.9782, R2=0.9984, Chi2=0.0228, score=-0.0983, E=-10.0484, dE=0.0000, Return best result in spg=87. Best inferred-SG score observed: -0.0983