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BaFeH8Mg2_164
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaFeH8Mg2
Crystal Systemtrigonal
Input SG164
Solved SG164
R20.9983
Chi20.0328
Rwp/Wr3.9786
Statusaccepted
Valid Structures16
Candidates231
Total Time42m 18.6s
Search Details
Phase 1 SGs160
Phase 2 Pairs107
Refined Structures14
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
55 2 39 501.6 0.0003 338 6 0.284 13.940 4.558 7.895 56 2 39 501.6 0.0003 344 6 0.287 4.558 7.895 13.940 57 2 39 501.6 0.0003 374 6 0.299 7.895 4.558 13.940 58 4 63 501.6 0.0003 390 6 0.305 4.558 13.940 7.895 59 3 62 501.6 0.0003 394 6 0.307 4.558 13.940 7.895 60 3 62 501.6 0.0003 394 6 0.307 7.895 13.940 4.558 61 4 63 501.6 0.0003 399 6 0.309 7.895 13.940 4.558 62 3 62 501.6 0.0003 478 6 0.338 4.558 7.895 13.940 63 3 62 501.6 0.0003 478 6 0.338 13.940 7.895 4.558 64 3 62 501.6 0.0003 520 6 0.352 7.895 4.558 13.940 65 3 62 501.6 0.0003 520 6 0.352 13.940 4.558 7.895 66 1 72 1003.4 0.0003 196 8 0.375 4.558 13.940 15.790 67 1 72 1003.4 0.0003 196 8 0.375 13.940 4.558 15.790 68 1 72 1003.4 0.0003 204 8 0.382 4.558 15.790 13.940 69 1 72 1003.4 0.0003 204 8 0.382 15.790 4.558 13.940 70 1 72 1003.5 0.0006 196 6 0.410 4.558 7.896 27.881 71 1 72 1003.5 0.0006 196 6 0.410 7.896 4.558 27.881 72 1 72 1003.4 0.0003 180 11 0.414 9.117 7.895 13.940 73 1 72 1003.4 0.0003 180 11 0.414 7.895 9.117 13.940 74 1 72 1003.4 0.0003 240 8 0.414 13.940 15.790 4.558 75 1 72 1003.4 0.0003 240 8 0.414 15.790 13.940 4.558 76 1 72 1003.4 0.0003 196 11 0.432 13.940 7.895 9.117 77 1 72 1003.4 0.0003 196 11 0.432 7.895 13.940 9.117 78 1 72 1003.4 0.0003 204 11 0.441 13.940 9.117 7.895 79 1 72 1003.4 0.0003 204 11 0.441 9.117 13.940 7.895 80 1 72 1003.5 0.0006 276 6 0.486 4.558 27.881 7.896 81 1 72 1003.5 0.0006 276 6 0.486 27.881 4.558 7.896 82 1 72 1003.5 0.0006 288 6 0.497 27.881 7.896 4.558 83 1 72 1003.5 0.0006 288 6 0.497 7.896 27.881 4.558 84 4 64 1003.4 0.0003 710 8 0.713 15.790 4.558 13.940 85 4 64 1003.4 0.0003 738 8 0.727 13.940 4.558 15.790 86 4 64 1003.4 0.0003 764 8 0.739 15.790 13.940 4.558 87 4 64 1003.4 0.0003 804 8 0.759 13.940 15.790 4.558 88 4 64 1003.5 0.0006 710 6 0.780 27.881 4.558 7.896 89 4 64 1003.5 0.0006 728 6 0.790 27.881 7.896 4.558 90 4 64 1003.4 0.0003 672 11 0.801 13.940 7.895 9.117 91 4 64 1003.4 0.0003 684 11 0.808 13.940 9.117 7.895 92 4 64 1003.4 0.0003 918 8 0.811 4.558 13.940 15.790 93 4 64 1003.4 0.0003 930 8 0.816 4.558 15.790 13.940 94 4 64 1003.4 0.0003 728 11 0.833 9.117 7.895 13.940 95 4 64 1003.4 0.0003 764 11 0.854 9.117 13.940 7.895 96 4 64 1003.4 0.0003 768 11 0.856 7.895 9.117 13.940 97 4 64 1003.4 0.0003 792 11 0.869 7.895 13.940 9.117 98 4 64 1003.5 0.0006 990 6 0.921 7.896 4.558 27.881 99 4 64 1003.5 0.0006 1050 6 0.949 4.558 7.896 27.881 100 4 64 1003.5 0.0006 1128 6 0.983 7.896 27.881 4.558 101 4 64 1003.5 0.0006 1170 6 1.001 4.558 27.881 7.896 102 4 64 1149.8 0.0171 744 7 3.538 27.865 5.226 7.896 103 4 64 1149.8 0.0171 756 7 3.566 27.865 7.896 5.226 104 4 64 1149.8 0.0171 1024 7 4.150 7.896 5.226 27.865 105 4 64 1149.8 0.0171 1064 7 4.231 5.226 7.896 27.865 106 4 64 1149.8 0.0171 1156 7 4.410 7.896 27.865 5.226 107 4 64 1149.8 0.0171 1184 7 4.463 5.226 27.865 7.896 [Pair 1/107] vol=125.4 ų, spg=191, dims= 4.558 6.972: 2 WP choices. WP #1: spg=191, count=11, dof=1, n_wps=5, wyckoff=[['1b'], ['1a'], ['6i', '2c'], ['2d']] ID 1-3: * 12 3 191 P6/mmm 3.31 1b 1a 6i 2c 2d , vol=125.4 ų 0.891, -2.290, 0.174, 0.093 19.297, 0.961, 0.771, -6.4, 36.7s [best-energy-ok] ID 2-6: * 12 3 191 P6/mmm 3.31 1b 1a 6i 2c 2d , vol=125.4 ų 0.891, -2.290, 0.174, 0.093 19.297, 0.961, 0.771, -6.4, 30.0s [best-energy-ok] Metrics: Wr=19.2966, R2=0.9608, Chi2=0.7709, score=-6.4316, accepted=False, E=-2.2901, dE=0.0000 Final refinement results: Wr=19.2966, R2=0.9608, Chi2=0.7709 Best structure saved to 0510/cifs/Match_BaFeH8Mg2_191.cif WP #2: spg=191, count=11, dof=1, n_wps=5, wyckoff=[['1a'], ['1b'], ['6i', '2c'], ['2d']] ID 3-3: * 12 3 191 P6/mmm 3.31 1a 1b 6i 2c 2d , vol=125.4 ų 0.952, -3.059, 0.034, 0.056 12.651, 0.983, 0.331, -3.7, 4.1s [best-energy-ok] ID 4-4: * 12 3 191 P6/mmm 3.31 1a 1b 6i 2c 2d , vol=125.4 ų 0.954, -2.943, 0.062, 0.335 12.584, 0.983, 0.328, -3.6, 2.6s ID 5-5: * 12 3 191 P6/mmm 3.31 1a 1b 6i 2c 2d , vol=125.4 ų 0.954, -2.943, 0.062, 0.335 12.584, 0.983, 0.328, -3.6, 2.6s ID 6-6: * 12 3 191 P6/mmm 3.31 1a 1b 6i 2c 2d , vol=125.4 ų 0.952, -3.059, 0.034, 0.056 12.651, 0.983, 0.331, -3.7, 2.3s [best-energy-ok] Metrics: Wr=12.6511, R2=0.9832, Chi2=0.3313, score=-3.6520, accepted=False, E=-3.0586, dE=0.0000 Final refinement results: Wr=12.6511, R2=0.9832, Chi2=0.3313 Best structure saved to 0510/cifs/Match_BaFeH8Mg2_191.cif [Pair 2/107] vol=125.4 ų, spg=164, dims= 4.558 6.972: 1 WP choices. WP #1: spg=164, count=29, dof=4, n_wps=5, wyckoff=[['1b'], ['1a'], ['6i', '2d'], ['2d']] ID 7-4: * 12 6 164 P-3m1 3.31 1b 1a 6i 2d 2d , vol=125.4 ų 0.971, -3.787, 0.004, 0.087 8.794, 0.992, 0.160, -2.1, 3.0s [best-energy-ok] ID 8-5: * 12 6 164 P-3m1 3.31 1b 1a 6i 2d 2d , vol=125.4 ų nan, -1.153, 0.000, 0.000 ID 9-8: * 12 6 164 P-3m1 3.31 1b 1a 6i 2d 2d , vol=125.4 ų 0.970, -3.787, 0.003, 0.160 3.979, 0.998, 0.033, -0.1, 2.7s [best-energy-ok] ID 10-12: * 12 6 164 P-3m1 3.31 1b 1a 6i 2d 2d , vol=125.4 ų 0.963, -2.789, 0.065, 0.272 6.445, 0.996, 0.086, -1.1, 2.4s ID 11-13: * 12 6 164 P-3m1 3.31 1b 1a 6i 2d 2d , vol=125.4 ų 0.971, -3.127, 0.011, 0.095 7.119, 0.995, 0.105, -1.4, 2.5s ID 12-15: * 12 6 164 P-3m1 3.31 1b 1a 6i 2d 2d , vol=125.4 ų 0.972, -2.575, 0.139, 0.082 6.143, 0.996, 0.078, -1.0, 2.4s ID 13-16: * 12 6 164 P-3m1 3.31 1b 1a 6i 2d 2d , vol=125.4 ų 0.927, -2.187, 0.271, 0.054 35.128, 0.870, 2.555, -13.3, 31.9s ID 14-17: * 12 6 164 P-3m1 3.31 1b 1a 6i 2d 2d , vol=125.4 ų 0.967, -3.006, 0.006, 0.098 3.723, 0.999, 0.029, 0.0, 2.9s ID 15-19: * 12 6 164 P-3m1 3.31 1b 1a 6i 2d 2d , vol=125.4 ų 0.971, -3.787, 0.001, 0.084 8.895, 0.992, 0.164, -2.1, 3.1s ID 16-21: * 12 6 164 P-3m1 3.31 1b 1a 6i 2d 2d , vol=125.4 ų nan, -1.153, 0.000, 0.000 Metrics: Wr=3.9786, R2=0.9983, Chi2=0.0328, score=-0.1005, accepted=True, E=-3.7868, dE=0.0006 Early stop: excellent solution found. Final refinement results: Wr=3.9786, R2=0.9983, Chi2=0.0328 Best structure saved to 0510/cifs/Match_BaFeH8Mg2_164.cif Accepted solution: spg=164, Wr=3.9786, R2=0.9983, Chi2=0.0328, score=-0.1005, E=-3.7868, dE=0.0006, Good fit found early: spg=164, R2=0.9983, Chi2=0.0328, dE_global=0.0006. Stopping search after pair 2/107 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 58.4s 2) Structure inference: 36m 20.2s Total: 42m 18.6s Best solution: spg=164, Wr=3.9786, R2=0.9983, Chi2=0.0328, score=-0.1005, E=-3.7868, dE=0.0006, Return best result in spg=164. Best inferred-SG score observed: -0.1005