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Li2Mg_189
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLi2Mg
Crystal Systemhexagonal
Input SG189
Solved SG18
R20.994
Chi20.0747
Rwp/Wr7.269
Statusaccepted
Valid Structures689
Candidates856
Total Time2h 20m 36.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs634
Refined Structures46
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 608-3: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.582, -1.713, 0.003, 0.086 ID 609-4: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.678, -1.819, 0.003, 0.095 ID 610-5: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.550, -1.712, 0.013, 0.095 ID 611-6: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.733, -1.707, 0.008, 0.099 62.598, 0.553, 5.542, -25.3, 2.8s ID 612-7: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.676, -1.820, 0.002, 0.077 ID 613-8: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.615, -1.717, 0.002, 0.069 ID 614-9: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.675, -1.821, 0.003, 0.067 ID 615-10: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.573, -0.875, 0.085, 0.086 ID 616-11: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.560, -1.709, 0.013, 0.087 ID 617-12: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.680, -1.814, 0.002, 0.158 ID 618-13: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.728, -1.707, 0.009, 0.071 66.194, 0.500, 6.197, -27.0, 1.9s ID 619-14: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.679, -1.818, 0.003, 0.084 ID 620-15: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.693, -1.745, 0.006, 0.079 ID 621-17: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.705, -1.695, 0.011, 0.078 77.209, 0.320, 8.431, -32.1, 1.9s ID 622-19: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.676, -1.746, 0.007, 0.063 ID 623-20: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.677, -1.820, 0.003, 0.069 ID 624-21: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.677, -1.819, 0.003, 0.091 ID 625-22: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.677, -1.820, 0.003, 0.075 ID 626-23: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.679, -1.816, 0.002, 0.089 ID 627-24: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.572, -1.714, 0.003, 0.080 ID 628-25: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.620, -1.546, 0.038, 0.067 ID 629-26: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.512, -1.716, 0.016, 0.073 ID 630-27: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.712, -1.733, 0.004, 0.078 87.005, 0.137, 10.706, -36.7, 9.4s ID 631-29: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.677, -1.820, 0.003, 0.093 ID 632-30: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.677, -1.819, 0.003, 0.099 ID 633-31: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.734, -1.699, 0.009, 0.081 51.783, 0.694, 3.792, -20.4, 1.7s ID 634-32: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.729, -1.711, 0.007, 0.077 55.298, 0.651, 4.325, -22.0, 1.9s ID 635-33: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.676, -1.820, 0.003, 0.073 ID 636-34: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.621, -1.546, 0.038, 0.095 ID 637-35: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.677, -1.819, 0.002, 0.058 ID 638-36: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.522, -1.715, 0.015, 0.088 ID 639-37: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.721, -1.670, 0.009, 0.062 75.334, 0.353, 8.026, -31.2, 2.2s ID 640-38: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.677, -1.819, 0.003, 0.078 ID 641-40: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.701, -1.729, 0.004, 0.096 87.549, 0.126, 10.840, -37.0, 10.8s ID 642-41: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.730, -1.708, 0.008, 0.081 64.558, 0.525, 5.894, -26.2, 2.6s ID 643-42: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.703, -1.703, 0.010, 0.067 78.449, 0.298, 8.704, -32.7, 13.2s ID 644-43: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.676, -1.819, 0.002, 0.091 ID 645-45: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.678, -1.818, 0.003, 0.100 ID 646-47: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.586, -1.715, 0.003, 0.090 ID 647-48: * 12 11 17 P2221 1.03 4e 2b 2a 4e , vol=245.9 ų 0.677, -1.819, 0.002, 0.060 [Pair 47/634] vol=245.9 ų, spg=18, dims= 5.316 9.206 5.025: 1 WP choices. WP #1: spg=18, count=1, dof=8, n_wps=4, wyckoff=[['4c', '2b', '2a'], ['4c']] ID 648-1: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.707, -1.589, 0.021, 0.095 81.931, 0.234, 9.493, -34.3, 2.5s ID 649-3: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.728, -1.825, 0.002, 0.079 7.325, 0.994, 0.076, -1.5, 13.9s [best-energy-ok] ID 650-4: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.748, -1.810, 0.002, 0.094 75.331, 0.353, 8.026, -31.2, 2.7s ID 651-5: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.700, -1.829, 0.002, 0.064 7.288, 0.994, 0.075, -1.4, 5.6s [best-energy-ok] ID 652-6: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.681, -1.785, 0.001, 0.061 ID 653-7: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.590, -1.662, 0.010, 0.083 ID 654-8: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.742, -1.821, 0.003, 0.096 56.510, 0.636, 4.516, -22.6, 23.1s ID 655-9: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.715, -1.827, 0.002, 0.055 51.549, 0.697, 3.758, -20.3, 6.9s ID 656-10: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.661, -1.632, 0.027, 0.098 ID 657-11: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.680, -1.781, 0.001, 0.063 ID 658-12: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.727, -1.803, 0.002, 0.095 82.825, 0.217, 9.702, -34.7, 2.9s ID 659-13: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.701, -1.785, 0.001, 0.070 82.693, 0.220, 9.671, -34.7, 25.8s ID 660-14: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.691, -1.823, 0.003, 0.083 ID 661-15: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.686, -1.785, 0.001, 0.078 ID 662-16: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.694, -1.787, 0.001, 0.097 ID 663-17: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.684, -1.821, 0.003, 0.067 ID 664-18: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.695, -1.828, 0.002, 0.092 ID 665-19: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.708, -1.785, 0.002, 0.071 82.843, 0.217, 9.706, -34.8, 25.2s ID 666-20: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.701, -1.787, 0.002, 0.085 81.795, 0.237, 9.462, -34.3, 26.5s ID 667-21: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.692, -1.787, 0.001, 0.094 ID 668-22: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.697, -1.830, 0.002, 0.052 ID 669-23: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.681, -1.822, 0.003, 0.070 ID 670-24: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.694, -1.781, 0.001, 0.080 ID 671-25: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.728, -1.801, 0.002, 0.092 83.376, 0.207, 9.831, -35.0, 2.9s ID 672-26: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.746, -1.812, 0.002, 0.099 73.468, 0.384, 7.633, -30.3, 2.9s ID 673-28: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.666, -1.790, 0.002, 0.064 ID 674-29: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.718, -1.776, 0.003, 0.192 79.458, 0.280, 8.929, -33.1, 21.5s ID 675-31: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.741, -1.819, 0.002, 0.083 65.894, 0.505, 6.141, -26.8, 2.6s ID 676-32: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.683, -1.817, 0.003, 0.094 ID 677-33: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.671, -1.786, 0.003, 0.096 ID 678-35: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.750, -1.815, 0.002, 0.063 70.664, 0.430, 7.062, -29.0, 2.2s ID 679-36: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.716, -1.787, 0.002, 0.086 82.860, 0.217, 9.710, -34.8, 2.4s ID 680-37: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.681, -1.819, 0.003, 0.071 ID 681-38: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.641, -1.774, 0.002, 0.075 ID 682-39: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.705, -1.795, 0.001, 0.095 86.517, 0.146, 10.586, -36.5, 3.0s ID 683-40: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.731, -1.800, 0.002, 0.064 83.905, 0.197, 9.956, -35.3, 3.0s ID 684-42: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.714, -1.827, 0.002, 0.079 7.269, 0.994, 0.075, -1.4, 6.1s [best-energy-ok] ID 685-43: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.589, -1.662, 0.010, 0.079 ID 686-45: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.750, -1.816, 0.002, 0.071 68.026, 0.472, 6.544, -27.8, 2.8s ID 687-46: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.691, -1.785, 0.001, 0.072 ID 688-47: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.685, -1.787, 0.003, 0.091 ID 689-48: * 12 11 18 P21212 1.03 4c 2b 2a 4c , vol=245.9 ų 0.591, -1.660, 0.010, 0.097 Metrics: Wr=7.2690, R2=0.9940, Chi2=0.0747, score=-1.4316, accepted=True, E=-1.8270, dE=0.0122 Early stop: excellent solution found. Final refinement results: Wr=7.2690, R2=0.9940, Chi2=0.0747 Best structure saved to 0510/cifs/Match_Li2Mg_18.cif Accepted solution: spg=18, Wr=7.2690, R2=0.9940, Chi2=0.0747, score=-1.4316, E=-1.8270, dE=0.0122, Good fit found early: spg=18, R2=0.9940, Chi2=0.0747, dE_global=0.0122. Stopping search after pair 47/634 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 52.7s 2) Structure inference: 2h 10m 43.4s Total: 2h 20m 36.1s Best solution: spg=18, Wr=7.2690, R2=0.9940, Chi2=0.0747, score=-1.4316, E=-1.8270, dE=0.0122, Return best result in spg=18. Best inferred-SG score observed: -1.4316