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Li2Mg_194
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLi2Mg
Crystal Systemhexagonal
Input SG194
Solved SG186
R20.9895
Chi20.1206
Rwp/Wr7.0413
Statusbest_result
Valid Structures81
Candidates83
Total Time13m 01.7s
Search Details
Phase 1 SGs71
Phase 2 Pairs52
Refined Structures59
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 6-9: * 6 4 187 P-6m2 1.02 2g 1e 1b 2i , vol=124.7 ų 0.802, -1.716, 0.009, 0.086 35.623, 0.731, 3.087, -13.8, 3.8s ID 7-10: * 6 4 187 P-6m2 1.02 2g 1e 1b 2i , vol=124.7 ų 0.837, -1.782, 0.003, 0.301 27.899, 0.835, 1.894, -10.3, 3.7s ID 8-12: * 6 4 187 P-6m2 1.02 2g 1e 1b 2i , vol=124.7 ų 0.716, -1.783, 0.009, 0.399 53.401, 0.396, 6.937, -22.2, 1.7s ID 9-13: * 6 4 187 P-6m2 1.02 2g 1e 1b 2i , vol=124.7 ų 0.719, 0.088, 0.081, 0.032 ID 10-14: * 6 4 187 P-6m2 1.02 2g 1e 1b 2i , vol=124.7 ų 0.793, -1.715, 0.009, 0.157 11.627, 0.971, 0.329, -3.3, 5.2s [best-energy-ok] ID 11-15: * 6 4 187 P-6m2 1.02 2g 1e 1b 2i , vol=124.7 ų 0.775, -1.815, 0.003, 0.075 27.172, 0.844, 1.796, -10.0, 5.5s ID 12-19: * 6 4 187 P-6m2 1.02 2g 1e 1b 2i , vol=124.7 ų 0.797, -1.713, 0.010, 0.221 35.856, 0.728, 3.128, -13.9, 5.8s ID 13-20: * 6 4 187 P-6m2 1.02 2g 1e 1b 2i , vol=124.7 ų 0.719, 0.088, 0.081, 0.032 ID 14-21: * 6 4 187 P-6m2 1.02 2g 1e 1b 2i , vol=124.7 ų 0.817, -1.685, 0.009, 0.454 26.928, 0.846, 1.764, -9.9, 7.5s ID 15-22: * 6 4 187 P-6m2 1.02 2g 1e 1b 2i , vol=124.7 ų 0.785, -1.812, 0.002, 0.114 27.441, 0.841, 1.832, -10.1, 5.5s ID 16-24: * 6 4 187 P-6m2 1.02 2g 1e 1b 2i , vol=124.7 ų 0.716, -1.783, 0.009, 0.399 53.401, 0.396, 6.937, -22.2, 1.6s ID 17-26: * 6 4 187 P-6m2 1.02 2g 1e 1b 2i , vol=124.7 ų 0.781, -1.813, 0.002, 0.095 27.465, 0.840, 1.835, -10.1, 5.7s ID 18-27: * 6 4 187 P-6m2 1.02 2g 1e 1b 2i , vol=124.7 ų 0.733, -1.811, 0.004, 0.160 50.206, 0.466, 6.132, -20.6, 2.5s ID 19-28: * 6 4 187 P-6m2 1.02 2g 1e 1b 2i , vol=124.7 ų 0.796, -1.717, 0.009, 0.086 36.222, 0.722, 3.192, -14.0, 4.3s ID 20-29: * 6 4 187 P-6m2 1.02 2g 1e 1b 2i , vol=124.7 ų 0.797, -1.716, 0.008, 0.126 35.723, 0.730, 3.104, -13.8, 5.3s ID 21-30: * 6 4 187 P-6m2 1.02 2g 1e 1b 2i , vol=124.7 ų 0.725, -1.802, 0.006, 0.201 51.501, 0.438, 6.452, -21.2, 3.1s Metrics: Wr=11.6270, R2=0.9714, Chi2=0.3289, score=-3.2595, accepted=False, E=-1.7152, dE=0.1000 Final refinement results: Wr=11.6270, R2=0.9714, Chi2=0.3289 Best structure saved to 0510/cifs/Match_Li2Mg_187.cif [Pair 3/52] vol=124.7 ų, spg=191, dims= 3.094 15.042: 2 WP choices. WP #1: spg=191, count=1, dof=2, n_wps=2, wyckoff=[['4h'], ['2e']] ID 22-1: * 6 4 191 P6/mmm 1.02 4h 2e , vol=124.7 ų 0.645, -0.840, 0.013, 0.168 ID 23-3: * 6 4 191 P6/mmm 1.02 4h 2e , vol=124.7 ų 0.733, -0.907, 0.022, 0.330 ID 24-4: * 6 4 191 P6/mmm 1.02 4h 2e , vol=124.7 ų 0.817, -0.922, 0.028, 0.048 13.276, 0.963, 0.429, -4.0, 4.0s ID 25-6: * 6 4 191 P6/mmm 1.02 4h 2e , vol=124.7 ų 0.621, -0.701, 0.015, 0.160 ID 26-8: * 6 4 191 P6/mmm 1.02 4h 2e , vol=124.7 ų 0.731, -1.074, 0.033, 0.100 ID 27-9: * 6 4 191 P6/mmm 1.02 4h 2e , vol=124.7 ų 0.731, -1.074, 0.033, 0.100 ID 28-10: * 6 4 191 P6/mmm 1.02 4h 2e , vol=124.7 ų 0.724, -1.076, 0.034, 0.094 ID 29-12: * 6 4 191 P6/mmm 1.02 4h 2e , vol=124.7 ų 0.580, -0.960, 0.036, 0.128 ID 30-14: * 6 4 191 P6/mmm 1.02 4h 2e , vol=124.7 ų 0.575, -0.956, 0.038, 0.160 ID 31-15: * 6 4 191 P6/mmm 1.02 4h 2e , vol=124.7 ų 0.729, -0.853, 0.018, 0.098 ID 32-16: * 6 4 191 P6/mmm 1.02 4h 2e , vol=124.7 ų 0.727, -0.853, 0.018, 0.073 ID 33-17: * 6 4 191 P6/mmm 1.02 4h 2e , vol=124.7 ų 0.719, -1.075, 0.032, 0.084 ID 34-19: * 6 4 191 P6/mmm 1.02 4h 2e , vol=124.7 ų 0.676, -0.956, 0.027, 0.168 ID 35-22: * 6 4 191 P6/mmm 1.02 4h 2e , vol=124.7 ų 0.672, -1.044, 0.028, 0.201 ID 36-23: * 6 4 191 P6/mmm 1.02 4h 2e , vol=124.7 ų 0.580, -0.946, 0.041, 0.390 ID 37-24: * 6 4 191 P6/mmm 1.02 4h 2e , vol=124.7 ų 0.580, -0.960, 0.036, 0.128 ID 38-27: * 6 4 191 P6/mmm 1.02 4h 2e , vol=124.7 ų 0.809, -0.919, 0.030, 0.062 13.274, 0.963, 0.429, -4.0, 4.7s ID 39-28: * 6 4 191 P6/mmm 1.02 4h 2e , vol=124.7 ų 0.735, -0.938, 0.027, 0.090 ID 40-29: * 6 4 191 P6/mmm 1.02 4h 2e , vol=124.7 ų 0.738, -0.925, 0.029, 0.095 ID 41-30: * 6 4 191 P6/mmm 1.02 4h 2e , vol=124.7 ų 0.733, -0.907, 0.022, 0.330 WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['3f', '1a'], ['2d']] ID 42-1: * 6 2 191 P6/mmm 1.02 3f 1a 2d , vol=124.7 ų 0.609, 3.068, 0.194, 0.000 [Pair 4/52] vol=124.7 ų, spg=186, dims= 3.094 15.042: 1 WP choices. WP #1: spg=186, count=7, dof=3, n_wps=3, wyckoff=[['2b', '2a'], ['2b']] ID 43-1: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.802, -1.756, 0.005, 0.081 8.566, 0.984, 0.178, -2.0, 2.4s [best-energy-ok] ID 44-2: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.834, -1.817, 0.003, 0.039 7.160, 0.989, 0.125, -1.4, 2.1s [best-energy-ok] ID 45-3: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.803, -1.756, 0.006, 0.082 8.570, 0.984, 0.179, -2.0, 2.2s ID 46-4: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.802, -1.757, 0.006, 0.039 8.088, 0.986, 0.159, -1.8, 2.4s ID 47-5: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.834, -1.817, 0.003, 0.057 7.078, 0.989, 0.122, -1.4, 2.5s [best-energy-ok] ID 48-7: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.802, -1.756, 0.005, 0.091 8.556, 0.984, 0.178, -2.0, 3.1s ID 49-8: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.833, -1.817, 0.003, 0.013 7.078, 0.989, 0.122, -1.4, 2.5s ID 50-10: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.802, -1.757, 0.006, 0.030 8.588, 0.984, 0.179, -2.0, 2.3s ID 51-12: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.799, -1.756, 0.006, 0.089 15.407, 0.950, 0.577, -4.9, 2.3s ID 52-13: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.801, -1.756, 0.006, 0.083 8.449, 0.985, 0.174, -1.9, 9.2s ID 53-15: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.802, -1.756, 0.005, 0.095 16.547, 0.942, 0.666, -5.3, 1.9s ID 54-16: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.802, -1.756, 0.005, 0.081 8.566, 0.984, 0.178, -2.0, 1.8s ID 55-18: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.834, -1.817, 0.003, 0.048 7.133, 0.989, 0.124, -1.4, 2.2s ID 56-19: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.835, -1.816, 0.002, 0.086 15.002, 0.952, 0.547, -4.7, 1.8s ID 57-20: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.834, -1.816, 0.003, 0.095 7.138, 0.989, 0.124, -1.4, 2.0s ID 58-21: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.829, -1.816, 0.004, 0.066 7.047, 0.989, 0.121, -1.4, 2.1s [best-energy-ok] ID 59-22: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.835, -1.816, 0.002, 0.095 14.989, 0.952, 0.547, -4.7, 1.7s ID 60-24: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.800, -1.757, 0.006, 0.060 8.267, 0.986, 0.166, -1.9, 2.0s ID 61-25: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.799, -1.756, 0.006, 0.097 8.592, 0.984, 0.180, -2.0, 2.1s ID 62-26: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.803, -1.756, 0.006, 0.099 7.956, 0.987, 0.154, -1.7, 1.9s ID 63-27: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.799, -1.756, 0.006, 0.097 8.373, 0.985, 0.171, -1.9, 2.0s ID 64-28: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.830, -1.817, 0.003, 0.059 7.080, 0.989, 0.122, -1.4, 1.8s ID 65-29: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.802, -1.756, 0.005, 0.091 8.556, 0.984, 0.178, -2.0, 2.6s ID 66-30: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.831, -1.816, 0.003, 0.067 7.106, 0.989, 0.123, -1.4, 2.1s ID 67-31: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.801, -1.757, 0.006, 0.030 8.134, 0.986, 0.161, -1.8, 2.1s ID 68-32: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.834, -1.817, 0.003, 0.058 7.077, 0.989, 0.122, -1.4, 2.1s ID 69-33: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.835, -1.816, 0.002, 0.081 7.051, 0.989, 0.121, -1.4, 2.3s ID 70-34: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.747, -0.918, 0.029, 0.069 ID 71-35: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.800, -1.756, 0.006, 0.070 8.486, 0.985, 0.175, -2.0, 1.8s ID 72-36: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.800, -1.756, 0.006, 0.071 8.334, 0.985, 0.169, -1.9, 2.0s ID 73-37: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.802, -1.757, 0.006, 0.034 8.592, 0.984, 0.180, -2.0, 2.0s ID 74-38: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.831, -1.816, 0.003, 0.065 7.046, 0.989, 0.121, -1.4, 2.0s [best-energy-ok] ID 75-39: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.834, -1.817, 0.003, 0.042 7.085, 0.989, 0.122, -1.4, 1.8s ID 76-40: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.831, -1.817, 0.003, 0.060 7.041, 0.989, 0.121, -1.4, 2.1s [best-energy-ok] ID 77-41: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.834, -1.817, 0.003, 0.050 7.124, 0.989, 0.123, -1.4, 1.7s ID 78-42: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.834, -1.816, 0.003, 0.095 14.975, 0.953, 0.546, -4.7, 2.4s ID 79-43: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.799, -1.756, 0.006, 0.097 8.253, 0.986, 0.166, -1.9, 2.1s ID 80-44: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.803, -1.756, 0.006, 0.099 8.651, 0.984, 0.182, -2.0, 1.9s ID 81-45: * 6 5 186 P63mc 1.02 2b 2a 2b , vol=124.7 ų 0.802, -1.757, 0.005, 0.060 8.562, 0.984, 0.178, -2.0, 1.8s Metrics: Wr=7.0413, R2=0.9895, Chi2=0.1206, score=-1.3564, accepted=False, E=-1.8165, dE=0.0004 Final refinement results: Wr=7.0413, R2=0.9895, Chi2=0.1206 Best structure saved to 0510/cifs/Match_Li2Mg_186.cif Excellent r2 fit (not strictly accepted: R2=0.9895, Chi2=0.1206, dE_global=0.0004) for spg=186. Will finish remaining WPs for pair 4, then stop. Stopping after pair 4/52 (excellent r2 fit found; all WPs for this pair have been explored). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 22.7s 2) Structure inference: 10m 39.0s Total: 13m 01.7s No acceptance; return best result in spg=186 Best inferred-SG score observed: -1.3564