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LiMg2_194
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLiMg2
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.995
Chi20.054
Rwp/Wr5.7769
Statusaccepted
Valid Structures80
Candidates1213
Total Time23m 58.1s
Search Details
Phase 1 SGs157
Phase 2 Pairs870
Refined Structures38
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 17-27: * 6 4 187 P-6m2 1.41 2i 2g 1e 1b , vol=131.0 ų 0.852, -1.718, 0.002, 0.136 17.808, 0.953, 0.513, -5.8, 4.1s [best-energy-ok] ID 18-28: * 6 4 187 P-6m2 1.41 2i 2g 1e 1b , vol=131.0 ų 0.857, -1.714, 0.001, 0.194 26.693, 0.894, 1.152, -9.6, 3.1s Metrics: Wr=17.8080, R2=0.9527, Chi2=0.5129, score=-5.7968, accepted=False, E=-1.7183, dE=0.0045 Final refinement results: Wr=17.8080, R2=0.9527, Chi2=0.5129 Best structure saved to 0510/cifs/Match_LiMg2_187.cif [Pair 3/870] vol=131.0 ų, spg=191, dims= 3.194 14.832: 2 WP choices. WP #1: spg=191, count=1, dof=2, n_wps=2, wyckoff=[['2e'], ['4h']] ID 19-3: * 6 4 191 P6/mmm 1.41 2e 4h , vol=131.0 ų 0.720, 1.098, 0.195, 0.056 ID 20-4: * 6 4 191 P6/mmm 1.41 2e 4h , vol=131.0 ų 0.510, 1.770, 0.225, 0.094 ID 21-8: * 6 4 191 P6/mmm 1.41 2e 4h , vol=131.0 ų 0.720, 1.098, 0.196, 0.097 ID 22-9: * 6 4 191 P6/mmm 1.41 2e 4h , vol=131.0 ų 0.465, 1.854, 0.246, 0.311 ID 23-10: * 6 4 191 P6/mmm 1.41 2e 4h , vol=131.0 ų 0.465, 1.854, 0.246, 0.311 ID 24-11: * 6 4 191 P6/mmm 1.41 2e 4h , vol=131.0 ų 0.438, 1.791, 0.234, 0.257 ID 25-14: * 6 4 191 P6/mmm 1.41 2e 4h , vol=131.0 ų 0.717, 1.098, 0.195, 0.070 ID 26-15: * 6 4 191 P6/mmm 1.41 2e 4h , vol=131.0 ų 0.664, 1.665, 0.191, 0.100 ID 27-16: * 6 4 191 P6/mmm 1.41 2e 4h , vol=131.0 ų 0.664, 1.665, 0.191, 0.100 ID 28-19: * 6 4 191 P6/mmm 1.41 2e 4h , vol=131.0 ų 0.720, 1.098, 0.195, 0.056 ID 29-20: * 6 4 191 P6/mmm 1.41 2e 4h , vol=131.0 ų 0.510, 1.770, 0.225, 0.094 ID 30-21: * 6 4 191 P6/mmm 1.41 2e 4h , vol=131.0 ų 0.716, 1.098, 0.198, 0.097 ID 31-22: * 6 4 191 P6/mmm 1.41 2e 4h , vol=131.0 ų 0.438, 1.791, 0.234, 0.257 ID 32-23: * 6 4 191 P6/mmm 1.41 2e 4h , vol=131.0 ų 0.720, 1.098, 0.196, 0.097 ID 33-25: * 6 4 191 P6/mmm 1.41 2e 4h , vol=131.0 ų 0.684, 1.632, 0.182, 0.437 ID 34-26: * 6 4 191 P6/mmm 1.41 2e 4h , vol=131.0 ų 0.510, 1.770, 0.225, 0.094 ID 35-27: * 6 4 191 P6/mmm 1.41 2e 4h , vol=131.0 ų 0.721, 1.098, 0.194, 0.092 ID 36-28: * 6 4 191 P6/mmm 1.41 2e 4h , vol=131.0 ų 0.442, 1.771, 0.226, 0.047 WP #2: spg=191, count=1, dof=0, n_wps=3, wyckoff=[['2d'], ['3f', '1a']] [Pair 4/870] vol=131.0 ų, spg=186, dims= 3.194 14.832: 1 WP choices. WP #1: spg=186, count=7, dof=3, n_wps=3, wyckoff=[['2b'], ['2b', '2a']] ID 37-1: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.682, -1.650, 0.008, 0.082 ID 38-2: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.617, 0.009, 0.059, 0.017 ID 39-3: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.735, -1.725, 0.000, 0.040 65.515, 0.359, 6.943, -27.1, 1.9s [best-energy-ok] ID 40-4: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.735, -1.724, 0.000, 0.057 65.681, 0.356, 6.978, -27.1, 2.0s ID 41-5: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.682, -1.650, 0.007, 0.083 ID 42-6: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.734, -1.724, 0.000, 0.059 65.778, 0.354, 6.998, -27.2, 2.0s ID 43-7: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.682, -1.650, 0.007, 0.075 ID 44-8: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.682, -1.650, 0.007, 0.072 ID 45-10: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.681, -1.651, 0.008, 0.037 ID 46-11: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.681, -1.651, 0.008, 0.037 ID 47-12: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.734, -1.724, 0.000, 0.070 65.881, 0.352, 7.020, -27.2, 1.9s ID 48-13: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.735, -1.724, 0.000, 0.095 65.650, 0.357, 6.971, -27.1, 1.8s ID 49-15: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.733, -1.724, 0.001, 0.081 66.215, 0.345, 7.092, -27.4, 1.9s ID 50-17: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.617, 0.009, 0.059, 0.017 ID 51-18: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.733, -1.724, 0.001, 0.081 66.289, 0.344, 7.108, -27.4, 1.9s ID 52-19: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.735, -1.725, 0.000, 0.040 65.578, 0.358, 6.956, -27.1, 1.9s ID 53-20: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.735, -1.724, 0.000, 0.066 65.761, 0.354, 6.995, -27.2, 2.3s ID 54-21: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.733, -1.724, 0.001, 0.069 66.138, 0.347, 7.075, -27.3, 2.1s ID 55-22: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.681, -1.650, 0.007, 0.060 ID 56-24: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.681, -1.651, 0.008, 0.026 ID 57-25: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.734, -1.724, 0.000, 0.099 66.051, 0.349, 7.057, -27.3, 1.9s ID 58-26: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.734, -1.724, 0.000, 0.059 65.710, 0.355, 6.984, -27.1, 2.1s ID 59-28: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.735, -1.724, 0.000, 0.057 65.489, 0.360, 6.937, -27.0, 2.2s [best-energy-ok] ID 60-29: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.734, -1.724, 0.000, 0.047 66.041, 0.349, 7.055, -27.3, 1.9s ID 61-30: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.682, -1.650, 0.007, 0.083 ID 62-31: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.735, -1.724, 0.001, 0.072 65.343, 0.363, 6.906, -27.0, 2.0s [best-energy-ok] ID 63-32: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.735, -1.724, 0.000, 0.066 65.761, 0.354, 6.995, -27.2, 2.2s ID 64-33: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.681, -1.651, 0.008, 0.032 ID 65-36: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.681, -1.650, 0.007, 0.076 ID 66-38: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.735, -1.724, 0.000, 0.075 65.617, 0.357, 6.964, -27.1, 1.9s ID 67-39: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.733, -1.724, 0.001, 0.081 66.215, 0.345, 7.092, -27.4, 2.1s ID 68-40: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.734, -1.724, 0.001, 0.053 66.021, 0.349, 7.050, -27.3, 1.9s ID 69-41: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.734, -1.724, 0.000, 0.071 65.862, 0.352, 7.016, -27.2, 1.9s ID 70-42: * 6 5 186 P63mc 1.41 2b 2b 2a , vol=131.0 ų 0.735, -1.724, 0.000, 0.095 65.650, 0.357, 6.971, -27.1, 1.9s Metrics: Wr=65.3434, R2=0.3626, Chi2=6.9063, score=-26.9747, accepted=False, E=-1.7242, dE=0.0003 Final refinement results: Wr=65.3434, R2=0.3626, Chi2=6.9063 Best structure saved to 0510/cifs/Match_LiMg2_186.cif [Pair 5/870] vol=262.4 ų, spg=193, dims= 3.194 29.698: 1 WP choices. WP #1: spg=193, count=3, dof=1, n_wps=3, wyckoff=[['4d'], ['6g', '2b']] [Pair 6/870] vol=131.0 ų, spg=194, dims= 3.194 14.832: 6 WP choices. WP #1: spg=194, count=9, dof=1, n_wps=2, wyckoff=[['2d'], ['4f']] ID 71-1: * 6 3 194 P63/mmc 1.41 2d 4f , vol=131.0 ų 0.462, 2.105, 0.246, 0.015 ID 72-2: * 6 3 194 P63/mmc 1.41 2d 4f , vol=131.0 ų 0.462, 2.105, 0.246, 0.015 ID 73-5: * 6 3 194 P63/mmc 1.41 2d 4f , vol=131.0 ų 0.864, -1.535, 0.018, 0.052 13.747, 0.972, 0.306, -4.1, 15.2s ID 74-6: * 6 3 194 P63/mmc 1.41 2d 4f , vol=131.0 ų 0.885, -1.715, 0.003, 0.306 10.121, 0.985, 0.166, -2.6, 3.0s [best-energy-ok] ID 75-7: * 6 3 194 P63/mmc 1.41 2d 4f , vol=131.0 ų 0.864, -1.535, 0.018, 0.052 13.747, 0.972, 0.306, -4.1, 8.1s ID 76-8: * 6 3 194 P63/mmc 1.41 2d 4f , vol=131.0 ų 0.885, -1.715, 0.003, 0.306 10.121, 0.985, 0.166, -2.6, 3.2s [best-energy-ok] ID 77-9: * 6 3 194 P63/mmc 1.41 2d 4f , vol=131.0 ų 0.861, -1.535, 0.018, 0.097 13.016, 0.975, 0.274, -3.8, 11.9s ID 78-10: * 6 3 194 P63/mmc 1.41 2d 4f , vol=131.0 ų 0.891, -1.724, 0.001, 0.161 5.777, 0.995, 0.054, -0.8, 2.1s [best-energy-ok] ID 79-13: * 6 3 194 P63/mmc 1.41 2d 4f , vol=131.0 ų 0.861, -1.535, 0.018, 0.097 13.016, 0.975, 0.274, -3.8, 12.1s ID 80-14: * 6 3 194 P63/mmc 1.41 2d 4f , vol=131.0 ų 0.891, -1.724, 0.001, 0.161 5.777, 0.995, 0.054, -0.8, 2.0s Metrics: Wr=5.7769, R2=0.9950, Chi2=0.0540, score=-0.8290, accepted=True, E=-1.7239, dE=0.0007 Early stop: excellent solution found. Final refinement results: Wr=5.7769, R2=0.9950, Chi2=0.0540 Best structure saved to 0510/cifs/Match_LiMg2_194.cif Accepted solution: spg=194, Wr=5.7769, R2=0.9950, Chi2=0.0540, score=-0.8290, E=-1.7239, dE=0.0007, Good fit found early: spg=194, R2=0.9950, Chi2=0.0540, dE_global=0.0007. Stopping search after pair 6/870 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 33.8s 2) Structure inference: 9m 24.4s Total: 23m 58.1s Best solution: spg=194, Wr=5.7769, R2=0.9950, Chi2=0.0540, score=-0.8290, E=-1.7239, dE=0.0007, Return best result in spg=194. Best inferred-SG score observed: -0.8290