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Co3O4_74
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCo3O4
Crystal Systemorthorhombic
Input SG74
Solved SG74
R20.9984
Chi20.0433
Rwp/Wr3.8469
Statusaccepted
Valid Structures10
Candidates30
Total Time11m 41.9s
Search Details
Phase 1 SGs84
Phase 2 Pairs23
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 42/84: spg=57 | Found 20 cell(s): vol=517.3–1463.1 ų Phase 1 — rank 43/84: spg=29 | Found 20 cell(s): vol=517.3–1463.1 ų Phase 1 — rank 44/84: spg=50 | Found 22 cell(s): vol=835.5–1458.1 ų Phase 1 — rank 45/84: spg=38 | Found 22 cell(s): vol=835.5–1458.1 ų Phase 1 — rank 46/84: spg=54 | Found 12 cell(s): vol=835.5–1247.3 ų Phase 1 — rank 47/84: spg=39 | Found 9 cell(s): vol=912.4–1247.3 ų Phase 1 — rank 48/84: spg=65 | Found 22 cell(s): vol=835.5–1458.1 ų Phase 1 — rank 49/84: spg=35 | Found 22 cell(s): vol=835.5–1458.1 ų Phase 1 — rank 50/84: spg=21 | Found 11 cell(s): vol=835.5–1458.1 ų Phase 1 — rank 51/84: spg=67 | Found 9 cell(s): vol=912.4–1247.3 ų Phase 1 — rank 52/84: spg=60 | Found 6 cell(s): vol=1174.7–1351.7 ų Phase 1 — rank 53/84: spg=40 | Found 5 cell(s): vol=1174.7–1458.1 ų Phase 1 — rank 54/84: spg=63 | Found 5 cell(s): vol=1174.7–1458.1 ų Phase 1 — rank 55/84: spg=36 | Found 5 cell(s): vol=1174.7–1458.1 ų Phase 1 — rank 56/84: spg=19 | Found 13 cell(s): vol=293.6–1463.1 ų Phase 1 — rank 57/84: spg=58 | Found 18 cell(s): vol=293.6–1339.9 ų Phase 1 — rank 58/84: spg=34 | Found 18 cell(s): vol=293.6–1339.9 ų Phase 1 — rank 59/84: spg=71 | Found 12 cell(s): vol=293.6–881.5 ų Phase 1 — rank 60/84: spg=48 | Found 12 cell(s): vol=293.6–881.5 ų Phase 1 — rank 61/84: spg=44 | Found 12 cell(s): vol=293.6–881.5 ų Phase 1 — rank 62/84: spg=24 | Found 3 cell(s): vol=293.6–881.5 ų Phase 1 — rank 63/84: spg=23 | Found 3 cell(s): vol=293.6–881.5 ų Phase 1 — rank 64/84: spg=62 | Found 14 cell(s): vol=293.6–1463.1 ų Phase 1 — rank 65/84: spg=33 | Found 14 cell(s): vol=293.6–1463.1 ų Phase 1 — rank 66/84: spg=52 | Found 9 cell(s): vol=293.6–1339.9 ų Phase 1 — rank 67/84: spg=74 | Found 4 cell(s): vol=293.6–881.5 ų Phase 1 — rank 68/84: spg=46 | Found 4 cell(s): vol=293.6–881.5 ų Phase 1 — rank 69/84: spg=20 | Found 8 cell(s): vol=835.5–1458.1 ų Phase 1 — rank 70/84: spg=61 | Found 3 cell(s): vol=1174.7–1174.7 ų Phase 1 — rank 71/84: spg=56 | Found 4 cell(s): vol=1174.7–1174.7 ų Phase 1 — rank 72/84: spg=41 | Found 1 cell(s): vol=1174.7 ų Phase 1 — rank 73/84: spg=64 | Found 1 cell(s): vol=1174.7 ų Phase 1 — rank 74/84: spg=12 | Found 4 cell(s): vol=293.6–1337.5 ų Phase 1 — rank 75/84: spg=8 | Found 4 cell(s): vol=293.6–1337.5 ų Phase 1 — rank 76/84: spg=5 | Found 4 cell(s): vol=293.6–1337.5 ų Phase 1 — rank 77/84: spg=13 | Found 13 cell(s): vol=293.5–1270.7 ų Phase 1 — rank 78/84: spg=7 | Found 13 cell(s): vol=293.5–1270.7 ų Phase 1 — rank 79/84: spg=10 | Found 9 cell(s): vol=293.5–1270.7 ų Phase 1 — rank 80/84: spg=6 | Found 9 cell(s): vol=293.5–1270.7 ų Phase 1 — rank 81/84: spg=3 | Found 9 cell(s): vol=293.5–1270.7 ų Phase 1 — rank 82/84: spg=14 | Found 4 cell(s): vol=293.5–1270.7 ų Phase 1 — rank 83/84: spg=11 | Found 3 cell(s): vol=293.5–1270.7 ų Phase 1 — rank 84/84: spg=4 | Found 3 cell(s): vol=293.5–1270.7 ų Phase 2: ranked 23 (cell, SPG) pair(s) from 84 seed SPG candidates. Volume range: 293.5–804.6 ų | Total candidates: 30 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 74 293.6 0.0003 33 12 0.031 6.002 6.117 7.997 2 1 71 293.6 0.0003 42 12 0.035 7.997 6.002 6.117 3 1 71 293.6 0.0003 45 12 0.036 6.002 7.997 6.117 4 1 71 293.6 0.0003 46 12 0.036 6.002 6.117 7.997 5 1 23 293.6 0.0003 58 12 0.041 6.002 6.117 7.997 6 1 5 293.6 0.0004 138 5 0.045 9.999 6.117 6.003 53.120 7 1 51 293.6 0.0003 79 12 0.048 6.002 6.117 7.997 8 1 58 293.6 0.0003 84 12 0.049 6.002 6.117 7.997 9 1 8 293.6 0.0004 165 5 0.049 9.999 6.117 6.003 53.120 10 1 58 293.6 0.0003 91 12 0.051 6.002 7.997 6.117 11 1 58 293.6 0.0003 91 12 0.051 7.997 6.002 6.117 12 1 26 293.6 0.0003 147 12 0.065 6.002 7.997 6.117 13 3 62 293.6 0.0003 239 12 0.083 6.002 6.117 7.997 14 6 12 293.6 0.0004 501 5 0.085 9.999 6.117 6.003 53.120 15 1 14 293.5 0.0007 154 17 0.107 6.115 6.004 10.063 52.610 16 1 14 293.5 0.0007 154 20 0.116 10.063 6.004 6.115 52.610 17 1 10 293.5 0.0007 162 20 0.119 6.115 6.004 10.063 52.610 18 1 55 804.6 0.0078 330 19 0.702 26.759 9.761 3.081 19 1 55 804.6 0.0078 330 19 0.702 9.761 26.759 3.081 20 1 62 804.6 0.0076 362 20 0.743 26.759 3.081 9.761 21 1 57 804.6 0.0078 365 22 0.791 9.761 26.759 3.081 22 1 57 804.6 0.0077 382 22 0.803 26.759 9.761 3.081 23 1 57 517.3 0.0531 390 15 1.176 4.858 34.231 3.111 [Pair 1/23] vol=293.6 ų, spg=74, dims= 6.002 6.117 7.997: 1 WP choices. WP #1: spg=74, count=3, dof=5, n_wps=5, wyckoff=[['4e', '4c', '4b'], ['8i', '8h']] ID 1-2: * 28 8 74 Imma 5.45 4e 4c 4b 8i 8h , vol=293.6 ų 0.961, -6.033, 0.026, 0.071 3.847, 0.998, 0.043, -0.1, 9.3s [best-energy-ok] ID 2-3: * 28 8 74 Imma 5.45 4e 4c 4b 8i 8h , vol=293.6 ų 0.960, -6.033, 0.026, 0.085 3.854, 0.998, 0.043, -0.1, 2.3s ID 3-5: * 28 8 74 Imma 5.45 4e 4c 4b 8i 8h , vol=293.6 ų 0.961, -6.033, 0.025, 0.062 3.847, 0.998, 0.043, -0.0, 2.3s [best-energy-ok] ID 4-11: * 28 8 74 Imma 5.45 4e 4c 4b 8i 8h , vol=293.6 ų 0.961, -6.034, 0.027, 0.097 3.847, 0.998, 0.043, -0.1, 2.5s ID 5-13: * 28 8 74 Imma 5.45 4e 4c 4b 8i 8h , vol=293.6 ų 0.961, -6.033, 0.025, 0.094 3.847, 0.998, 0.043, -0.1, 2.5s ID 6-18: * 28 8 74 Imma 5.45 4e 4c 4b 8i 8h , vol=293.6 ų 0.961, -6.034, 0.024, 0.049 3.847, 0.998, 0.043, -0.1, 2.6s ID 7-20: * 28 8 74 Imma 5.45 4e 4c 4b 8i 8h , vol=293.6 ų 0.864, -5.240, 0.017, 0.077 69.738, 0.461, 14.214, -30.0, 1.4s ID 8-23: * 28 8 74 Imma 5.45 4e 4c 4b 8i 8h , vol=293.6 ų 0.960, -6.033, 0.024, 0.082 3.848, 0.998, 0.043, -0.1, 2.2s ID 9-26: * 28 8 74 Imma 5.45 4e 4c 4b 8i 8h , vol=293.6 ų 0.961, -6.033, 0.025, 0.078 3.847, 0.998, 0.043, -0.1, 2.1s ID 10-31: * 28 8 74 Imma 5.45 4e 4c 4b 8i 8h , vol=293.6 ų 0.961, -6.033, 0.022, 0.053 3.848, 0.998, 0.043, -0.1, 2.3s Metrics: Wr=3.8469, R2=0.9984, Chi2=0.0433, score=-0.0499, accepted=True, E=-6.0329, dE=0.0007 Early stop: excellent solution found. Final refinement results: Wr=3.8469, R2=0.9984, Chi2=0.0433 Best structure saved to 0510/cifs/Match_Co3O4_74.cif Accepted solution: spg=74, Wr=3.8469, R2=0.9984, Chi2=0.0433, score=-0.0499, E=-6.0329, dE=0.0007, Good fit found early: spg=74, R2=0.9984, Chi2=0.0433, dE_global=0.0007. Stopping search after pair 1/23 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 51.7s 2) Structure inference: 2m 50.3s Total: 11m 41.9s Best solution: spg=74, Wr=3.8469, R2=0.9984, Chi2=0.0433, score=-0.0499, E=-6.0329, dE=0.0007, Return best result in spg=74. Best inferred-SG score observed: -0.0499