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LiO8_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLiO8
Crystal Systemmonoclinic
Input SG12
Solved SG5
R20.9942
Chi20.0845
Rwp/Wr5.3143
Statusaccepted
Valid Structures45
Candidates20
Total Time40m 03.3s
Search Details
Phase 1 SGs66
Phase 2 Pairs20
Refined Structures15
Refine Failures2
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 65/66: spg=13 | Found 16 cell(s): vol=197.1–929.4 ų Phase 1 — rank 66/66: spg=7 | Found 16 cell(s): vol=197.1–929.4 ų Phase 2: ranked 20 (cell, SPG) pair(s) from 66 seed SPG candidates. Volume range: 197.1–761.6 ų | Total candidates: 20 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 12 197.1 0.0006 41 7 0.029 8.268 5.947 4.344 67.320 2 1 5 197.1 0.0006 73 7 0.039 8.268 5.947 4.344 67.320 3 1 8 197.1 0.0006 94 7 0.044 8.268 5.947 4.344 67.320 4 1 12 394.3 0.0008 53 10 0.063 8.270 5.947 8.689 67.300 5 1 5 394.3 0.0008 89 10 0.081 8.270 5.947 8.689 67.300 6 1 8 394.3 0.0008 122 10 0.095 8.270 5.947 8.689 67.300 7 1 62 715.9 0.0119 266 14 0.666 15.562 2.460 18.704 8 1 62 752.9 0.0125 163 22 0.675 4.152 11.830 15.328 9 1 62 713.0 0.0103 338 15 0.730 34.797 2.556 8.016 10 1 62 715.9 0.0133 266 16 0.741 18.704 2.460 15.562 11 1 62 678.1 0.0178 274 13 0.747 11.591 2.442 23.956 12 1 62 745.8 0.0232 298 13 0.908 12.024 2.441 25.412 13 1 62 674.5 0.0265 266 15 0.920 21.791 2.531 12.232 14 1 62 754.8 0.0217 212 22 0.962 11.867 4.153 15.318 15 1 62 650.5 0.0201 307 22 1.041 4.871 3.838 34.797 16 1 62 713.0 0.0347 296 14 1.076 34.797 8.016 2.556 17 1 62 674.5 0.0264 266 21 1.078 12.232 2.531 21.791 18 1 62 759.8 0.0298 282 16 1.086 19.577 2.362 16.429 19 1 62 761.6 0.0355 298 14 1.126 25.412 2.493 12.024 20 1 62 759.8 0.0340 282 16 1.145 16.429 2.362 19.577 [Pair 1/20] vol=197.1 ų, spg=12, dims= 8.268 5.947 4.344 67.320: 1 WP choices. WP #1: spg=12, count=1, dof=7, n_wps=4, wyckoff=[['2d'], ['8j', '4i', '4i']] ID 1-1: * 18 11 12 C2/m 2.27 2d 8j 4i 4i , vol=197.1 ų 0.714, -4.765, 0.019, 0.075 66.494, 0.092, 13.230, -29.1, 12.4s [best-energy-ok] ID 2-6: * 18 11 12 C2/m 2.27 2d 8j 4i 4i , vol=197.1 ų 0.718, -4.744, 0.032, 0.082 63.578, 0.169, 12.095, -27.6, 4.5s [best-energy-ok] ID 3-9: * 18 11 12 C2/m 2.27 2d 8j 4i 4i , vol=197.1 ų 0.661, -4.762, 0.034, 0.066 Refinement failed; continuing search without refined metrics. ID 4-12: * 18 11 12 C2/m 2.27 2d 8j 4i 4i , vol=197.1 ų 0.839, -4.795, 0.024, 0.119 [refine-failed] ID 5-16: * 18 11 12 C2/m 2.27 2d 8j 4i 4i , vol=197.1 ų 0.400, -4.468, 0.105, 0.297 ID 6-17: * 18 11 12 C2/m 2.27 2d 8j 4i 4i , vol=197.1 ų 0.421, -3.747, 0.003, 0.052 ID 7-23: * 18 11 12 C2/m 2.27 2d 8j 4i 4i , vol=197.1 ų 0.503, -4.765, 0.080, 0.297 ID 8-24: * 18 11 12 C2/m 2.27 2d 8j 4i 4i , vol=197.1 ų 0.585, -4.190, 0.085, 0.077 ID 9-29: * 18 11 12 C2/m 2.27 2d 8j 4i 4i , vol=197.1 ų 0.399, -4.631, 0.124, 0.095 ID 10-30: * 18 11 12 C2/m 2.27 2d 8j 4i 4i , vol=197.1 ų 0.716, -4.766, 0.021, 0.077 66.518, 0.091, 13.240, -29.1, 11.6s ID 11-35: * 18 11 12 C2/m 2.27 2d 8j 4i 4i , vol=197.1 ų 0.680, -4.297, 0.094, 0.077 ID 12-37: * 18 11 12 C2/m 2.27 2d 8j 4i 4i , vol=197.1 ų 0.449, -4.652, 0.049, 0.430 ID 13-39: * 18 11 12 C2/m 2.27 2d 8j 4i 4i , vol=197.1 ų 0.825, -4.325, 0.063, 0.069 9.903, 0.980, 0.293, -2.6, 16.2s Metrics: Wr=63.5780, R2=0.1694, Chi2=12.0951, score=-27.5961, accepted=False, E=-4.7443, dE=0.0504 Final refinement results: Wr=63.5780, R2=0.1694, Chi2=12.0951 Best structure saved to 0518/cifs/Match_LiO8_12.cif [Pair 2/20] vol=197.1 ų, spg=5, dims= 8.268 5.947 4.344 67.320: 1 WP choices. WP #1: spg=5, count=1, dof=13, n_wps=5, wyckoff=[['2b'], ['4c', '4c', '4c', '4c']] ID 14-2: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.699, -4.634, 0.077, 0.099 ID 15-3: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.552, -4.770, 0.029, 0.077 ID 16-5: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.706, -4.811, 0.027, 0.126 56.154, 0.352, 9.435, -23.8, 12.8s [best-energy-ok] ID 17-12: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.839, -4.665, 0.030, 0.132 8.102, 0.987, 0.196, -1.8, 31.7s ID 18-14: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.394, -4.818, 0.039, 0.088 ID 19-15: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.720, -4.712, 0.072, 0.081 66.345, 0.096, 13.171, -29.0, 15.7s ID 20-20: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.412, -4.824, 0.039, 0.084 ID 21-21: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.492, -4.814, 0.017, 0.099 ID 22-22: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.720, -4.839, 0.001, 0.052 66.961, 0.079, 13.417, -29.3, 11.8s ID 23-26: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.503, -4.932, 0.014, 0.089 ID 24-27: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.717, -4.792, 0.053, 0.091 61.834, 0.214, 11.441, -26.7, 16.9s ID 25-28: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.524, -4.795, 0.058, 0.073 ID 26-30: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.725, -4.689, 0.045, 0.077 60.808, 0.240, 11.064, -26.2, 26.1s ID 27-32: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.532, -4.707, 0.054, 0.055 ID 28-33: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.861, -4.886, 0.003, 0.095 5.314, 0.994, 0.085, -0.7, 12.0s [best-energy-ok] ID 29-35: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.610, -4.741, 0.036, 0.071 ID 30-37: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.608, -4.441, 0.013, 0.084 ID 31-41: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.723, -4.162, 0.110, 0.087 ID 32-43: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.562, -4.683, 0.038, 0.080 ID 33-47: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.700, -4.800, 0.044, 0.170 53.543, 0.411, 8.578, -22.5, 6.5s ID 34-48: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.737, -4.791, 0.053, 0.134 61.099, 0.233, 11.170, -26.3, 3.4s ID 35-49: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.792, -4.686, 0.045, 0.072 51.031, 0.465, 7.792, -21.3, 6.3s Refinement failed; continuing search without refined metrics. ID 36-50: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.781, -4.671, 0.050, 0.086 [refine-failed] ID 37-52: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.411, -4.226, 0.039, 0.087 ID 38-57: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.722, -4.711, 0.072, 0.079 65.035, 0.131, 12.656, -28.3, 48.0s ID 39-61: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.633, -4.784, 0.029, 0.189 ID 40-64: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.619, -4.590, 0.038, 0.071 ID 41-65: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.681, -4.758, 0.035, 0.291 ID 42-66: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.604, -4.720, 0.052, 0.126 ID 43-70: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.434, -4.751, 0.054, 0.118 ID 44-71: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.543, -4.591, 0.081, 0.067 ID 45-73: * 18 17 5 C2 2.27 2b 4c 4c 4c 4c , vol=197.1 ų 0.473, -4.690, 0.021, 0.083 Metrics: Wr=5.3143, R2=0.9942, Chi2=0.0845, score=-0.6513, accepted=True, E=-4.8860, dE=0.0459 Early stop: excellent solution found. Final refinement results: Wr=5.3143, R2=0.9942, Chi2=0.0845 Best structure saved to 0518/cifs/Match_LiO8_5.cif Accepted solution: spg=5, Wr=5.3143, R2=0.9942, Chi2=0.0845, score=-0.6513, E=-4.8860, dE=0.0459, Good fit found early: spg=5, R2=0.9942, Chi2=0.0845, dE_global=0.0459. Stopping search after pair 2/20 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 18m 32.1s 2) Structure inference: 21m 31.3s Total: 40m 03.3s Best solution: spg=5, Wr=5.3143, R2=0.9942, Chi2=0.0845, score=-0.6513, E=-4.8860, dE=0.0459, Return best result in spg=5. Best inferred-SG score observed: -0.6513