Back to search page
O5Ta2_59
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaO5Ta2
Crystal Systemorthorhombic
Input SG59
Solved SG59
R20.9989
Chi20.0276
Rwp/Wr3.2939
Statusaccepted
Valid Structures18
Candidates22
Total Time11m 57.6s
Search Details
Phase 1 SGs62
Phase 2 Pairs9
Refined Structures16
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 20/62: spg=47 | Found 114 cell(s): vol=199.1–1494.2 ų Phase 1 — rank 21/62: spg=25 | Found 58 cell(s): vol=199.1–1494.2 ų Phase 1 — rank 22/62: spg=16 | Found 20 cell(s): vol=199.1–1494.2 ų Phase 1 — rank 23/62: spg=39 | Found 13 cell(s): vol=733.4–1428.5 ų Phase 1 — rank 24/62: spg=67 | Found 11 cell(s): vol=733.4–1428.5 ų Phase 1 — rank 25/62: spg=51 | Found 63 cell(s): vol=398.2–1494.2 ų Phase 1 — rank 26/62: spg=28 | Found 63 cell(s): vol=398.2–1494.2 ų Phase 1 — rank 27/62: spg=26 | Found 37 cell(s): vol=398.2–1494.2 ų Phase 1 — rank 28/62: spg=55 | Found 35 cell(s): vol=733.4–1494.2 ų Phase 1 — rank 29/62: spg=32 | Found 35 cell(s): vol=733.4–1494.2 ų Phase 1 — rank 30/62: spg=53 | Found 33 cell(s): vol=733.4–1494.2 ų Phase 1 — rank 31/62: spg=30 | Found 33 cell(s): vol=733.4–1494.2 ų Phase 1 — rank 32/62: spg=50 | Found 27 cell(s): vol=733.4–1494.2 ų Phase 1 — rank 33/62: spg=38 | Found 21 cell(s): vol=733.4–1494.2 ų Phase 1 — rank 34/62: spg=65 | Found 19 cell(s): vol=733.4–1494.2 ų Phase 1 — rank 35/62: spg=35 | Found 19 cell(s): vol=733.4–1494.2 ų Phase 1 — rank 36/62: spg=21 | Found 10 cell(s): vol=733.4–1494.2 ų Phase 1 — rank 37/62: spg=19 | Found 6 cell(s): vol=796.8–1437.9 ų Phase 1 — rank 38/62: spg=20 | Found 3 cell(s): vol=796.8–1188.2 ų Phase 1 — rank 39/62: spg=54 | Found 19 cell(s): vol=736.2–1437.9 ų Phase 1 — rank 40/62: spg=57 | Found 26 cell(s): vol=736.2–1437.9 ų Phase 1 — rank 41/62: spg=29 | Found 26 cell(s): vol=736.2–1437.9 ų Phase 1 — rank 42/62: spg=49 | Found 44 cell(s): vol=398.2–1494.2 ų Phase 1 — rank 43/62: spg=27 | Found 22 cell(s): vol=398.2–1494.2 ų Phase 1 — rank 44/62: spg=58 | Found 20 cell(s): vol=1188.2–1437.9 ų Phase 1 — rank 45/62: spg=34 | Found 20 cell(s): vol=1188.2–1437.9 ų Phase 1 — rank 46/62: spg=62 | Found 14 cell(s): vol=1188.2–1437.9 ų Phase 1 — rank 47/62: spg=33 | Found 14 cell(s): vol=1188.2–1437.9 ų Phase 1 — rank 48/62: spg=52 | Found 11 cell(s): vol=1188.2–1437.9 ų Phase 1 — rank 49/62: spg=60 | Found 7 cell(s): vol=1188.2–1437.9 ų Phase 1 — rank 50/62: spg=40 | Found 1 cell(s): vol=1188.2 ų Phase 1 — rank 51/62: spg=63 | Found 1 cell(s): vol=1188.2 ų Phase 1 — rank 52/62: spg=36 | Found 1 cell(s): vol=1188.2 ų Phase 1 — rank 53/62: spg=48 | Found 18 cell(s): vol=1332.3–1437.9 ų Phase 1 — rank 54/62: spg=71 | Found 6 cell(s): vol=1382.6 ų Phase 1 — rank 55/62: spg=44 | Found 6 cell(s): vol=1382.6 ų Phase 1 — rank 56/62: spg=24 | Found 1 cell(s): vol=1382.6 ų Phase 1 — rank 57/62: spg=23 | Found 1 cell(s): vol=1382.6 ų Phase 1 — rank 58/62: spg=61 | Found 6 cell(s): vol=1437.9–1437.9 ų Phase 1 — rank 59/62: spg=56 | Found 6 cell(s): vol=1437.9–1437.9 ų Phase 1 — rank 60/62: spg=12 | Found 21 cell(s): vol=780.3–1486.6 ų Phase 1 — rank 61/62: spg=8 | Found 21 cell(s): vol=780.3–1486.6 ų Phase 1 — rank 62/62: spg=5 | Found 21 cell(s): vol=780.3–1486.6 ų Phase 2: ranked 9 (cell, SPG) pair(s) from 62 seed SPG candidates. Volume range: 199.1–798.0 ų | Total candidates: 22 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 4 59 199.1 0.0017 94 3 0.051 13.037 3.885 3.931 2 4 59 199.1 0.0017 144 3 0.064 3.885 13.037 3.931 3 2 12 798.0 0.0011 380 5 0.213 7.865 7.769 13.646 73.140 4 2 12 797.4 0.0011 418 5 0.223 7.860 7.769 15.248 58.920 5 2 12 797.5 0.0011 456 5 0.237 7.860 7.769 17.602 47.900 6 2 12 797.7 0.0012 380 8 0.271 7.862 7.769 13.060 89.970 7 2 12 796.0 0.0031 570 4 0.363 27.221 7.770 3.931 73.220 8 2 12 780.3 0.0242 551 6 0.953 3.806 7.862 26.647 78.110 9 2 12 780.3 0.0246 570 7 1.044 3.806 7.862 27.683 70.370 [Pair 1/9] vol=199.1 ų, spg=59, dims= 13.037 3.885 3.931: 4 WP choices. WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['4f', '4e', '2b'], ['2a', '2a']] WP #2: spg=59, count=1, dof=7, n_wps=7, wyckoff=[['2b', '2b', '2b', '2a', '2a'], ['2b', '2a']] WP #3: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['4e', '4e', '2a'], ['2b', '2a']] WP #4: spg=59, count=7, dof=7, n_wps=4, wyckoff=[['4e', '4e', '2b'], ['4e']] [Pair 2/9] vol=199.1 ų, spg=59, dims= 3.885 13.037 3.931: 4 WP choices. WP #1: spg=59, count=7, dof=7, n_wps=4, wyckoff=[['4e', '4e', '2b'], ['4e']] ID 1-1: * 14 10 59 Pmmn 7.37 4e 4e 2b 4e , vol=199.1 ų 0.976, -9.271, 0.135, 0.089 10.163, 0.989, 0.262, -2.6, 9.8s [best-energy-ok] ID 2-2: * 14 10 59 Pmmn 7.37 4e 4e 2b 4e , vol=199.1 ų 0.977, -9.271, 0.134, 0.092 10.006, 0.989, 0.254, -2.6, 4.2s [best-energy-ok] ID 3-9: * 14 10 59 Pmmn 7.37 4e 4e 2b 4e , vol=199.1 ų 0.989, -9.778, 0.004, 0.098 3.295, 0.999, 0.028, 0.2, 2.3s [best-energy-ok] ID 4-10: * 14 10 59 Pmmn 7.37 4e 4e 2b 4e , vol=199.1 ų 0.945, -7.697, 0.183, 0.078 21.222, 0.953, 1.144, -7.3, 3.3s ID 5-11: * 14 10 59 Pmmn 7.37 4e 4e 2b 4e , vol=199.1 ų 0.990, -9.778, 0.004, 0.069 3.295, 0.999, 0.028, 0.2, 2.3s ID 6-16: * 14 10 59 Pmmn 7.37 4e 4e 2b 4e , vol=199.1 ų 0.976, -9.271, 0.135, 0.090 10.168, 0.989, 0.263, -2.6, 3.8s ID 7-18: * 14 10 59 Pmmn 7.37 4e 4e 2b 4e , vol=199.1 ų 0.976, -9.270, 0.139, 0.092 10.058, 0.989, 0.257, -2.6, 3.8s ID 8-21: * 14 10 59 Pmmn 7.37 4e 4e 2b 4e , vol=199.1 ų 0.990, -9.778, 0.004, 0.088 3.295, 0.999, 0.028, 0.2, 2.4s [best-energy-ok] ID 9-28: * 14 10 59 Pmmn 7.37 4e 4e 2b 4e , vol=199.1 ų 0.857, -7.312, 0.078, 0.251 54.951, 0.683, 7.671, -22.5, 3.5s ID 10-30: * 14 10 59 Pmmn 7.37 4e 4e 2b 4e , vol=199.1 ų 0.976, -9.270, 0.134, 0.074 10.080, 0.989, 0.258, -2.6, 4.3s ID 11-31: * 14 10 59 Pmmn 7.37 4e 4e 2b 4e , vol=199.1 ų 0.976, -9.271, 0.135, 0.086 10.041, 0.989, 0.256, -2.6, 4.1s ID 12-32: * 14 10 59 Pmmn 7.37 4e 4e 2b 4e , vol=199.1 ų 0.761, -8.781, 0.057, 0.074 ID 13-41: * 14 10 59 Pmmn 7.37 4e 4e 2b 4e , vol=199.1 ų 0.977, -9.270, 0.134, 0.080 9.992, 0.990, 0.254, -2.6, 3.9s ID 14-42: * 14 10 59 Pmmn 7.37 4e 4e 2b 4e , vol=199.1 ų 0.762, -8.781, 0.059, 0.078 ID 15-43: * 14 10 59 Pmmn 7.37 4e 4e 2b 4e , vol=199.1 ų 0.976, -9.270, 0.134, 0.099 10.013, 0.989, 0.255, -2.6, 4.3s ID 16-45: * 14 10 59 Pmmn 7.37 4e 4e 2b 4e , vol=199.1 ų 0.976, -9.270, 0.135, 0.089 10.216, 0.989, 0.265, -2.7, 4.1s ID 17-47: * 14 10 59 Pmmn 7.37 4e 4e 2b 4e , vol=199.1 ų 0.988, -9.777, 0.006, 0.096 3.294, 0.999, 0.028, 0.2, 2.8s [best-energy-ok] ID 18-50: * 14 10 59 Pmmn 7.37 4e 4e 2b 4e , vol=199.1 ų 0.990, -9.777, 0.004, 0.073 3.295, 0.999, 0.028, 0.2, 2.4s Metrics: Wr=3.2939, R2=0.9989, Chi2=0.0276, score=0.1752, accepted=True, E=-9.7769, dE=0.0012 Early stop: excellent solution found. Final refinement results: Wr=3.2939, R2=0.9989, Chi2=0.0276 Best structure saved to 0510/cifs/Match_O5Ta2_59.cif Accepted solution: spg=59, Wr=3.2939, R2=0.9989, Chi2=0.0276, score=0.1752, E=-9.7769, dE=0.0012, Good fit found early: spg=59, R2=0.9989, Chi2=0.0276, dE_global=0.0012. Stopping search after pair 2/9 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 10.1s 2) Structure inference: 4m 47.5s Total: 11m 57.6s Best solution: spg=59, Wr=3.2939, R2=0.9989, Chi2=0.0276, score=0.1752, E=-9.7769, dE=0.0012, Return best result in spg=59. Best inferred-SG score observed: 0.1752