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Nb4O5_137
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaNb4O5
Crystal Systemtetragonal
Input SG137
Solved SG137
R20.9983
Chi20.0148
Rwp/Wr4.0805
Statusaccepted
Valid Structures10
Candidates32
Total Time12m 54.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs32
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 131/160: spg=62 | Found 74 cell(s): vol=221.0–1499.4 ų Phase 1 — rank 132/160: spg=33 | Found 74 cell(s): vol=221.0–1499.4 ų Phase 1 — rank 133/160: spg=52 | Found 72 cell(s): vol=442.2–1499.4 ų Phase 1 — rank 134/160: spg=40 | Found 24 cell(s): vol=442.2–1499.4 ų Phase 1 — rank 135/160: spg=63 | Found 22 cell(s): vol=442.1–1499.4 ų Phase 1 — rank 136/160: spg=36 | Found 22 cell(s): vol=442.1–1499.4 ų Phase 1 — rank 137/160: spg=68 | Found 6 cell(s): vol=442.1–1331.6 ų Phase 1 — rank 138/160: spg=72 | Found 19 cell(s): vol=884.3–1449.3 ų Phase 1 — rank 139/160: spg=45 | Found 19 cell(s): vol=884.3–1449.3 ų Phase 1 — rank 140/160: spg=51 | Found 121 cell(s): vol=221.0–1499.4 ų Phase 1 — rank 141/160: spg=28 | Found 121 cell(s): vol=221.0–1499.4 ų Phase 1 — rank 142/160: spg=26 | Found 93 cell(s): vol=221.0–1499.4 ų Phase 1 — rank 143/160: spg=55 | Found 73 cell(s): vol=312.6–1499.4 ų Phase 1 — rank 144/160: spg=32 | Found 73 cell(s): vol=312.6–1499.4 ų Phase 1 — rank 145/160: spg=49 | Found 59 cell(s): vol=312.6–1426.4 ų Phase 1 — rank 146/160: spg=27 | Found 31 cell(s): vol=312.6–1426.4 ų Phase 1 — rank 147/160: spg=50 | Found 68 cell(s): vol=442.2–1499.4 ų Phase 1 — rank 148/160: spg=54 | Found 53 cell(s): vol=312.6–1499.4 ų Phase 1 — rank 149/160: spg=57 | Found 57 cell(s): vol=312.6–1499.4 ų Phase 1 — rank 150/160: spg=29 | Found 57 cell(s): vol=312.6–1499.4 ų Phase 1 — rank 151/160: spg=38 | Found 45 cell(s): vol=442.2–1499.4 ų Phase 1 — rank 152/160: spg=39 | Found 23 cell(s): vol=442.2–1499.4 ų Phase 1 — rank 153/160: spg=65 | Found 41 cell(s): vol=442.1–1499.4 ų Phase 1 — rank 154/160: spg=35 | Found 41 cell(s): vol=442.1–1499.4 ų Phase 1 — rank 155/160: spg=21 | Found 20 cell(s): vol=442.1–1499.4 ų Phase 1 — rank 156/160: spg=67 | Found 23 cell(s): vol=442.1–1499.4 ų Phase 1 — rank 157/160: spg=61 | Found 49 cell(s): vol=442.2–1499.4 ų Phase 1 — rank 158/160: spg=60 | Found 54 cell(s): vol=442.2–1499.4 ų Phase 1 — rank 159/160: spg=56 | Found 49 cell(s): vol=442.2–1499.4 ų Phase 1 — rank 160/160: spg=66 | Found 8 cell(s): vol=442.1–1426.4 ų Phase 2: ranked 32 (cell, SPG) pair(s) from 160 seed SPG candidates. Volume range: 221.0–666.0 ų | Total candidates: 32 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 1 137 221.0 0.0002 16 14 0.025 6.746 4.856 2 1 64 442.1 0.0002 44 12 0.053 9.541 9.541 4.856 3 1 63 442.1 0.0002 57 12 0.060 9.541 9.541 4.856 4 1 36 442.1 0.0002 117 12 0.086 9.541 9.541 4.856 5 1 116 442.0 0.0002 65 22 0.087 9.541 4.856 6 1 55 442.2 0.0002 104 15 0.089 9.541 4.856 9.544 7 1 55 442.2 0.0002 104 15 0.089 4.856 9.541 9.544 8 1 62 442.2 0.0002 105 15 0.090 9.541 9.544 4.856 9 1 62 442.2 0.0002 105 15 0.090 4.856 9.541 9.544 10 1 62 442.2 0.0002 120 15 0.096 9.541 4.856 9.544 11 1 116 442.0 0.0002 75 27 0.103 6.746 9.712 12 1 55 442.2 0.0002 144 15 0.105 9.541 9.544 4.856 13 1 92 442.0 0.0002 90 27 0.113 6.746 9.712 14 1 62 663.1 0.0004 120 18 0.159 4.857 20.244 6.745 15 1 62 663.1 0.0003 162 20 0.174 4.857 6.745 20.244 16 1 62 663.1 0.0004 168 22 0.221 6.745 4.857 20.244 17 1 62 663.1 0.0005 168 22 0.229 20.244 4.857 6.745 18 1 55 312.6 0.0630 68 17 0.629 4.857 13.488 4.772 19 1 55 312.6 0.0630 68 17 0.629 13.488 4.857 4.772 20 1 63 635.1 0.0182 142 15 0.743 4.847 26.979 4.857 21 1 92 636.3 0.0163 144 17 0.761 4.854 27.003 22 1 62 551.1 0.0214 198 15 0.871 9.742 2.398 23.587 23 1 62 635.1 0.0139 192 26 1.006 26.979 4.847 4.857 24 1 36 635.1 0.0182 270 15 1.025 4.847 26.979 4.857 25 1 62 635.1 0.0180 192 24 1.074 4.847 4.857 26.979 26 1 63 666.0 0.0644 92 17 1.076 5.022 13.899 9.541 27 1 55 635.1 0.0139 240 25 1.104 26.979 4.857 4.847 28 1 55 635.1 0.0139 240 25 1.104 4.857 26.979 4.847 29 1 62 666.0 0.0389 123 29 1.314 9.541 13.899 5.022 30 1 55 666.0 0.0638 144 19 1.414 5.022 13.899 9.541 31 1 55 666.0 0.0638 144 19 1.414 13.899 5.022 9.541 32 1 36 666.0 0.0644 198 17 1.579 5.022 13.899 9.541 [Pair 1/32] vol=221.0 ų, spg=137, dims= 6.746 4.856: 1 WP choices. WP #1: spg=137, count=1, dof=3, n_wps=3, wyckoff=[['8g'], ['8f', '2a']] ID 1-1: * 18 5 137 P42/nmc 6.79 8g 8f 2a , vol=221.0 ų 0.985, -9.322, 0.009, 0.078 4.090, 0.998, 0.015, -0.1, 10.2s [best-energy-ok] ID 2-2: * 18 5 137 P42/nmc 6.79 8g 8f 2a , vol=221.0 ų 0.308, -7.898, 0.082, 0.072 ID 3-7: * 18 5 137 P42/nmc 6.79 8g 8f 2a , vol=221.0 ų 0.965, -9.053, 0.077, 0.051 15.459, 0.976, 0.213, -4.8, 2.4s ID 4-10: * 18 5 137 P42/nmc 6.79 8g 8f 2a , vol=221.0 ų 0.984, -9.322, 0.009, 0.069 4.081, 0.998, 0.015, -0.1, 2.3s [best-energy-ok] ID 5-16: * 18 5 137 P42/nmc 6.79 8g 8f 2a , vol=221.0 ų 0.984, -9.322, 0.009, 0.064 4.081, 0.998, 0.015, -0.1, 1.9s Metrics: Wr=4.0805, R2=0.9983, Chi2=0.0148, score=-0.1377, accepted=True, E=-9.3216, dE=0.0001 Final refinement results: Wr=4.0805, R2=0.9983, Chi2=0.0148 Best structure saved to 0510/cifs/Match_Nb4O5_137.cif Accepted solution: spg=137, Wr=4.0805, R2=0.9983, Chi2=0.0148, score=-0.1377, E=-9.3216, dE=0.0001, Good fit found for spg=137, but skipping early stop because only 5 structures have been explored [Pair 2/32] vol=442.1 ų, spg=64, dims= 9.541 9.541 4.856: 1 WP choices. WP #1: spg=64, count=1, dof=6, n_wps=4, wyckoff=[['8f', '8d'], ['16g', '4b']] ID 6-3: * 36 9 64 Cmce 6.79 8f 8d 16g 4b , vol=442.1 ų 0.339, -8.892, 0.006, 0.080 ID 7-4: * 36 9 64 Cmce 6.79 8f 8d 16g 4b , vol=442.1 ų 0.323, -8.892, 0.001, 0.074 ID 8-5: * 36 9 64 Cmce 6.79 8f 8d 16g 4b , vol=442.1 ų 0.237, -8.457, 0.104, 0.047 ID 9-6: * 36 9 64 Cmce 6.79 8f 8d 16g 4b , vol=442.1 ų 0.238, -8.456, 0.106, 0.098 ID 10-8: * 36 9 64 Cmce 6.79 8f 8d 16g 4b , vol=442.1 ų 0.276, -7.708, 0.095, 0.083 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 46.3s 2) Structure inference: 2m 08.3s Total: 12m 54.5s Best solution: spg=137, Wr=4.0805, R2=0.9983, Chi2=0.0148, score=-0.1377, E=-9.3216, dE=0.0001, Return best result in spg=137. Best inferred-SG score observed: -0.1377