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Li2Mg_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLi2Mg
Crystal Systemorthorhombic
Input SG63
Solved SG36
R20.9949
Chi20.0753
Rwp/Wr6.6456
Statusaccepted
Valid Structures665
Candidates799
Total Time1h 33m 33.7s
Search Details
Phase 1 SGs130
Phase 2 Pairs572
Refined Structures132
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 585-12: * 12 7 15 C2/c 1.04 8f 4b , vol=243.6 ų 0.561, -1.588, 0.020, 0.096 ID 586-13: * 12 7 15 C2/c 1.04 8f 4b , vol=243.6 ų 0.576, -1.584, 0.023, 0.176 ID 587-15: * 12 7 15 C2/c 1.04 8f 4b , vol=243.6 ų 0.575, -1.588, 0.023, 0.078 ID 588-16: * 12 7 15 C2/c 1.04 8f 4b , vol=243.6 ų 0.564, -1.592, 0.021, 0.032 ID 589-17: * 12 7 15 C2/c 1.04 8f 4b , vol=243.6 ų 0.576, -1.584, 0.023, 0.176 ID 590-18: * 12 7 15 C2/c 1.04 8f 4b , vol=243.6 ų 0.591, -1.461, 0.030, 0.096 ID 591-19: * 12 7 15 C2/c 1.04 8f 4b , vol=243.6 ų 0.564, -1.591, 0.022, 0.080 ID 592-21: * 12 7 15 C2/c 1.04 8f 4b , vol=243.6 ų 0.557, -1.590, 0.020, 0.035 ID 593-22: * 12 7 15 C2/c 1.04 8f 4b , vol=243.6 ų 0.564, -1.588, 0.019, 0.085 ID 594-23: * 12 7 15 C2/c 1.04 8f 4b , vol=243.6 ų 0.579, -1.586, 0.023, 0.097 WP #4: spg=15, count=2, dof=3, n_wps=2, wyckoff=[['8f'], ['4d']] ID 595-1: * 12 7 15 C2/c 1.04 8f 4d , vol=243.6 ų 0.556, -1.802, 0.007, 0.042 ID 596-2: * 12 7 15 C2/c 1.04 8f 4d , vol=243.6 ų 0.554, -1.800, 0.007, 0.078 ID 597-3: * 12 7 15 C2/c 1.04 8f 4d , vol=243.6 ų 0.560, -1.802, 0.006, 0.041 ID 598-5: * 12 7 15 C2/c 1.04 8f 4d , vol=243.6 ų 0.556, -1.802, 0.007, 0.042 ID 599-6: * 12 7 15 C2/c 1.04 8f 4d , vol=243.6 ų 0.561, -1.763, 0.008, 0.409 ID 600-7: * 12 7 15 C2/c 1.04 8f 4d , vol=243.6 ų 0.608, -0.922, 0.043, 0.070 ID 601-8: * 12 7 15 C2/c 1.04 8f 4d , vol=243.6 ų 0.556, -1.802, 0.007, 0.037 ID 602-9: * 12 7 15 C2/c 1.04 8f 4d , vol=243.6 ų 0.556, -1.802, 0.007, 0.042 ID 603-11: * 12 7 15 C2/c 1.04 8f 4d , vol=243.6 ų 0.556, -1.802, 0.007, 0.040 ID 604-12: * 12 7 15 C2/c 1.04 8f 4d , vol=243.6 ų 0.553, -1.671, 0.012, 0.051 ID 605-13: * 12 7 15 C2/c 1.04 8f 4d , vol=243.6 ų 0.556, -1.801, 0.007, 0.046 ID 606-15: * 12 7 15 C2/c 1.04 8f 4d , vol=243.6 ų 0.556, -1.801, 0.007, 0.045 ID 607-16: * 12 7 15 C2/c 1.04 8f 4d , vol=243.6 ų 0.560, -1.801, 0.006, 0.068 ID 608-17: * 12 7 15 C2/c 1.04 8f 4d , vol=243.6 ų 0.556, -1.801, 0.007, 0.046 ID 609-18: * 12 7 15 C2/c 1.04 8f 4d , vol=243.6 ų 0.558, -1.801, 0.007, 0.080 ID 610-19: * 12 7 15 C2/c 1.04 8f 4d , vol=243.6 ų 0.553, -1.671, 0.012, 0.059 ID 611-21: * 12 7 15 C2/c 1.04 8f 4d , vol=243.6 ų 0.557, -1.802, 0.007, 0.037 ID 612-22: * 12 7 15 C2/c 1.04 8f 4d , vol=243.6 ų 0.554, -1.800, 0.007, 0.078 ID 613-23: * 12 7 15 C2/c 1.04 8f 4d , vol=243.6 ų 0.555, -1.670, 0.012, 0.080 [Pair 21/572] vol=243.5 ų, spg=36, dims= 3.191 15.231 5.010: 1 WP choices. WP #1: spg=36, count=8, dof=6, n_wps=3, wyckoff=[['4a', '4a'], ['4a']] ID 614-1: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.692, -1.841, 0.001, 0.077 ID 615-2: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.613, -1.819, 0.006, 0.076 ID 616-3: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.690, -1.845, 0.000, 0.080 ID 617-4: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.694, -1.841, 0.000, 0.080 ID 618-5: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.681, -1.685, 0.015, 0.095 ID 619-6: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.702, -1.840, 0.001, 0.080 6.660, 0.995, 0.076, -1.2, 2.6s [best-energy-ok] ID 620-7: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.600, -1.817, 0.006, 0.066 ID 621-8: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.666, -1.612, 0.013, 0.094 ID 622-9: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.703, -1.570, 0.019, 0.068 67.661, 0.468, 7.806, -27.9, 2.4s ID 623-11: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.709, -1.848, 0.001, 0.093 54.298, 0.658, 5.027, -21.7, 1.7s ID 624-12: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.702, -1.840, 0.001, 0.088 6.648, 0.995, 0.075, -1.2, 2.6s [best-energy-ok] ID 625-13: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.650, -1.635, 0.017, 0.087 ID 626-14: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.584, -1.697, 0.011, 0.075 ID 627-16: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.649, -1.706, 0.005, 0.065 ID 628-17: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.610, -1.521, 0.029, 0.058 ID 629-18: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.625, -1.734, 0.006, 0.095 ID 630-20: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.680, -1.843, 0.000, 0.041 ID 631-21: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.680, -1.688, 0.015, 0.056 ID 632-22: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.679, -1.689, 0.015, 0.077 ID 633-23: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.698, -1.840, 0.001, 0.082 ID 634-24: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.700, -1.838, 0.001, 0.066 ID 635-25: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.707, -1.849, 0.000, 0.053 53.130, 0.672, 4.813, -21.2, 1.6s ID 636-26: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.639, -1.733, 0.006, 0.052 ID 637-27: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.711, -1.849, 0.000, 0.086 11.618, 0.984, 0.230, -3.2, 2.9s ID 638-28: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.655, -1.636, 0.016, 0.076 ID 639-30: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.620, -1.711, 0.006, 0.088 ID 640-31: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.645, -1.728, 0.006, 0.095 ID 641-32: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.638, -1.733, 0.007, 0.077 ID 642-33: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.693, -1.662, 0.018, 0.083 ID 643-35: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.717, -1.820, 0.003, 0.091 7.816, 0.993, 0.104, -1.7, 3.0s ID 644-37: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.642, -1.731, 0.007, 0.091 ID 645-38: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.689, -1.841, 0.001, 0.075 ID 646-39: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.711, -1.837, 0.002, 0.074 6.646, 0.995, 0.075, -1.2, 2.5s [best-energy-ok] ID 647-40: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.695, -1.841, 0.000, 0.073 ID 648-41: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.628, -1.741, 0.009, 0.075 ID 649-42: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.674, -1.741, 0.002, 0.077 ID 650-43: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.698, -1.836, 0.002, 0.151 ID 651-44: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.708, -1.641, 0.013, 0.088 13.730, 0.978, 0.321, -4.1, 3.6s ID 652-45: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.646, -1.638, 0.021, 0.088 ID 653-46: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.694, -1.796, 0.003, 0.029 ID 654-47: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.622, -1.735, 0.007, 0.074 ID 655-48: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.600, -1.693, 0.011, 0.087 ID 656-49: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.701, -1.838, 0.000, 0.078 7.096, 0.994, 0.086, -1.4, 3.4s ID 657-50: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.674, -1.792, 0.003, 0.085 ID 658-51: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.665, -1.708, 0.011, 0.070 ID 659-52: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.621, -1.819, 0.005, 0.085 ID 660-53: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.722, -1.599, 0.020, 0.095 61.045, 0.567, 6.354, -24.8, 1.7s ID 661-54: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.665, -1.707, 0.011, 0.086 ID 662-55: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.634, -1.734, 0.006, 0.097 ID 663-56: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.681, -1.689, 0.015, 0.086 ID 664-59: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.642, -1.635, 0.021, 0.083 ID 665-60: * 12 9 36 Cmc21 1.04 4a 4a 4a , vol=243.5 ų 0.691, -1.662, 0.018, 0.049 Metrics: Wr=6.6456, R2=0.9949, Chi2=0.0753, score=-1.1810, accepted=True, E=-1.8369, dE=0.0126 Early stop: excellent solution found. Final refinement results: Wr=6.6456, R2=0.9949, Chi2=0.0753 Best structure saved to 0510/cifs/Match_Li2Mg_36.cif Accepted solution: spg=36, Wr=6.6456, R2=0.9949, Chi2=0.0753, score=-1.1810, E=-1.8369, dE=0.0126, Good fit found early: spg=36, R2=0.9949, Chi2=0.0753, dE_global=0.0126. Stopping search after pair 21/572 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 48.5s 2) Structure inference: 1h 25m 45.2s Total: 1h 33m 33.7s Best solution: spg=36, Wr=6.6456, R2=0.9949, Chi2=0.0753, score=-1.1810, E=-1.8369, dE=0.0126, Return best result in spg=36. Best inferred-SG score observed: -1.1810