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S8TlV6_147
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaS8TlV6
Crystal Systemtrigonal
Input SG147
Solved SG147
R20.9989
Chi20.0325
Rwp/Wr3.1444
Statusaccepted
Valid Structures37
Candidates10
Total Time11m 10.2s
Search Details
Phase 1 SGs56
Phase 2 Pairs10
Refined Structures31
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 35/56: spg=149 | Found 8 cell(s): vol=239.4–1436.6 ų Phase 1 — rank 36/56: spg=147 | Found 8 cell(s): vol=239.4–1436.6 ų Phase 1 — rank 37/56: spg=143 | Found 8 cell(s): vol=239.4–1436.6 ų Phase 1 — rank 38/56: spg=165 | Found 3 cell(s): vol=478.9–1436.6 ų Phase 1 — rank 39/56: spg=158 | Found 3 cell(s): vol=478.9–1436.6 ų Phase 1 — rank 40/56: spg=154 | Found 2 cell(s): vol=718.3–1356.6 ų Phase 1 — rank 41/56: spg=153 | Found 2 cell(s): vol=718.3–1356.6 ų Phase 1 — rank 42/56: spg=152 | Found 2 cell(s): vol=718.3–1356.6 ų Phase 1 — rank 43/56: spg=151 | Found 2 cell(s): vol=718.3–1356.6 ų Phase 1 — rank 44/56: spg=145 | Found 2 cell(s): vol=718.3–1356.6 ų Phase 1 — rank 45/56: spg=144 | Found 2 cell(s): vol=718.3–1356.6 ų Phase 1 — rank 46/56: spg=139 | Found 1 cell(s): vol=1422.5 ų Phase 1 — rank 47/56: spg=121 | Found 1 cell(s): vol=1422.5 ų Phase 1 — rank 48/56: spg=119 | Found 1 cell(s): vol=1422.5 ų Phase 1 — rank 49/56: spg=107 | Found 1 cell(s): vol=1422.5 ų Phase 1 — rank 50/56: spg=98 | Found 1 cell(s): vol=1422.5 ų Phase 1 — rank 51/56: spg=97 | Found 1 cell(s): vol=1422.5 ų Phase 1 — rank 52/56: spg=88 | Found 1 cell(s): vol=1422.5 ų Phase 1 — rank 53/56: spg=87 | Found 1 cell(s): vol=1422.5 ų Phase 1 — rank 54/56: spg=82 | Found 1 cell(s): vol=1422.5 ų Phase 1 — rank 55/56: spg=80 | Found 1 cell(s): vol=1422.5 ų Phase 1 — rank 56/56: spg=79 | Found 1 cell(s): vol=1422.5 ų Phase 2: ranked 10 (cell, SPG) pair(s) from 56 seed SPG candidates. Volume range: 239.4–1197.2 ų | Total candidates: 10 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 1 164 239.4 0.0005 27 0 0.009 9.236 3.241 2 1 147 239.4 0.0005 45 0 0.012 9.236 3.241 3 1 156 239.4 0.0005 57 0 0.014 9.236 3.241 4 1 174 239.4 0.0005 72 0 0.015 9.236 3.241 5 1 143 239.4 0.0005 93 0 0.018 9.236 3.241 6 1 185 478.9 0.0005 69 14 0.083 9.236 6.482 7 1 186 478.9 0.0005 78 14 0.088 9.236 6.482 8 1 190 957.7 0.0004 144 25 0.192 9.236 12.965 9 1 190 1197.2 0.0005 156 15 0.203 9.236 16.206 10 1 190 957.7 0.0005 225 13 0.204 18.472 3.241 [Pair 1/10] vol=239.4 ų, spg=164, dims= 9.236 3.241: 1 WP choices. WP #1: spg=164, count=2, dof=5, n_wps=4, wyckoff=[['6i', '2d'], ['1b'], ['6i']] ID 1-1: * 15 7 164 P-3m1 5.32 6i 2d 1b 6i , vol=239.4 ų 0.784, -4.645, 0.130, 0.093 72.260, 0.445, 17.183, -31.7, 8.5s [best-energy-ok] ID 2-3: * 15 7 164 P-3m1 5.32 6i 2d 1b 6i , vol=239.4 ų 0.526, -5.270, 0.216, 0.059 ID 3-4: * 15 7 164 P-3m1 5.32 6i 2d 1b 6i , vol=239.4 ų 0.902, -6.043, 0.080, 0.079 57.131, 0.653, 10.741, -24.0, 1.7s [best-energy-ok] ID 4-10: * 15 7 164 P-3m1 5.32 6i 2d 1b 6i , vol=239.4 ų 0.757, -5.708, 0.258, 0.069 70.429, 0.473, 16.323, -30.7, 16.3s ID 5-14: * 15 7 164 P-3m1 5.32 6i 2d 1b 6i , vol=239.4 ų 0.613, -5.179, 0.224, 0.069 ID 6-17: * 15 7 164 P-3m1 5.32 6i 2d 1b 6i , vol=239.4 ų 0.862, -5.859, 0.009, 0.097 61.395, 0.599, 12.404, -26.1, 1.4s ID 7-20: * 15 7 164 P-3m1 5.32 6i 2d 1b 6i , vol=239.4 ų 0.764, -5.708, 0.258, 0.061 70.111, 0.477, 16.176, -30.6, 10.5s ID 8-21: * 15 7 164 P-3m1 5.32 6i 2d 1b 6i , vol=239.4 ų 0.820, -5.869, 0.015, 0.084 68.407, 0.502, 15.399, -29.7, 1.7s ID 9-22: * 15 7 164 P-3m1 5.32 6i 2d 1b 6i , vol=239.4 ų 0.812, -5.632, 0.268, 0.089 70.776, 0.467, 16.485, -30.9, 2.1s ID 10-23: * 15 7 164 P-3m1 5.32 6i 2d 1b 6i , vol=239.4 ų 0.902, -6.138, 0.013, 0.064 51.402, 0.719, 8.695, -21.2, 2.0s [best-energy-ok] Metrics: Wr=51.4016, R2=0.7190, Chi2=8.6947, score=-21.2210, accepted=False, E=-6.1384, dE=0.0000 Final refinement results: Wr=51.4016, R2=0.7190, Chi2=8.6947 Best structure saved to 0510/cifs/Match_S8TlV6_164.cif [Pair 2/10] vol=239.4 ų, spg=147, dims= 9.236 3.241: 1 WP choices. WP #1: spg=147, count=13, dof=7, n_wps=4, wyckoff=[['6g', '2d'], ['1b'], ['6g']] ID 11-2: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.990, -6.933, 0.003, 0.091 3.162, 0.999, 0.033, 0.2, 3.2s [best-energy-ok] ID 12-4: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.934, -6.471, 0.008, 0.096 50.263, 0.731, 8.314, -20.7, 3.3s ID 13-5: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.627, -6.591, 0.012, 0.090 ID 14-6: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.767, -6.607, 0.022, 0.087 72.370, 0.443, 17.236, -31.7, 10.6s ID 15-9: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.761, -6.477, 0.013, 0.099 69.388, 0.488, 15.844, -30.2, 19.1s ID 16-11: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.990, -6.933, 0.003, 0.078 3.144, 0.999, 0.033, 0.2, 2.9s [best-energy-ok] ID 17-12: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.878, -6.338, 0.013, 0.094 54.568, 0.683, 9.799, -22.8, 2.0s ID 18-14: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.867, -6.397, 0.093, 0.086 60.233, 0.614, 11.939, -25.6, 2.3s ID 19-15: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.629, -6.590, 0.013, 0.074 ID 20-16: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.990, -6.933, 0.002, 0.088 3.162, 0.999, 0.033, 0.2, 3.1s ID 21-17: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.627, -6.591, 0.013, 0.065 ID 22-18: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.760, -6.476, 0.010, 0.084 69.320, 0.489, 15.813, -30.2, 18.4s ID 23-19: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.770, -6.607, 0.022, 0.081 72.261, 0.445, 17.183, -31.7, 10.7s ID 24-20: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.627, -6.591, 0.011, 0.070 ID 25-25: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.759, -6.477, 0.013, 0.085 69.740, 0.483, 16.005, -30.4, 19.5s ID 26-26: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.766, -6.607, 0.024, 0.099 72.439, 0.442, 17.268, -31.8, 7.2s ID 27-28: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.933, -6.471, 0.007, 0.091 50.459, 0.729, 8.379, -20.8, 3.3s ID 28-29: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.931, -6.471, 0.006, 0.068 50.622, 0.727, 8.433, -20.8, 4.0s ID 29-30: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.990, -6.933, 0.002, 0.087 3.162, 0.999, 0.033, 0.2, 3.1s ID 30-31: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.990, -6.933, 0.003, 0.094 3.145, 0.999, 0.033, 0.2, 2.9s ID 31-32: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.755, -6.477, 0.012, 0.059 69.155, 0.491, 15.738, -30.1, 20.4s ID 32-35: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.929, -6.471, 0.004, 0.092 51.342, 0.720, 8.675, -21.2, 4.2s ID 33-36: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.765, -6.607, 0.023, 0.039 72.481, 0.441, 17.288, -31.8, 10.7s ID 34-37: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.758, -6.477, 0.012, 0.091 69.811, 0.482, 16.038, -30.4, 19.8s ID 35-40: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.759, -6.477, 0.012, 0.099 69.602, 0.485, 15.942, -30.3, 19.9s ID 36-41: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.883, -6.341, 0.002, 0.073 52.267, 0.709, 8.990, -21.6, 3.7s ID 37-43: * 15 9 147 P-3 5.32 6g 2d 1b 6g , vol=239.4 ų 0.990, -6.933, 0.003, 0.089 3.145, 0.999, 0.033, 0.2, 10.0s Metrics: Wr=3.1444, R2=0.9989, Chi2=0.0325, score=0.2342, accepted=True, E=-6.9332, dE=0.0003 Early stop: excellent solution found. Final refinement results: Wr=3.1444, R2=0.9989, Chi2=0.0325 Best structure saved to 0510/cifs/Match_S8TlV6_147.cif Accepted solution: spg=147, Wr=3.1444, R2=0.9989, Chi2=0.0325, score=0.2342, E=-6.9332, dE=0.0003, Good fit found early: spg=147, R2=0.9989, Chi2=0.0325, dE_global=0.0003. Stopping search after pair 2/10 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 1m 27.6s 2) Structure inference: 9m 42.5s Total: 11m 10.2s Best solution: spg=147, Wr=3.1444, R2=0.9989, Chi2=0.0325, score=0.2342, E=-6.9332, dE=0.0003, Return best result in spg=147. Best inferred-SG score observed: 0.2342