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F3FeLi_57
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF3FeLi
Crystal Systemorthorhombic
Input SG57
Solved SG51
R20.9984
Chi20.0301
Rwp/Wr3.8857
Statusaccepted
Valid Structures42
Candidates955
Total Time1h 17m 51.4s
Search Details
Phase 1 SGs145
Phase 2 Pairs350
Refined Structures34
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
338 6 38 703.7 0.0562 874 15 2.865 14.784 7.379 6.450 339 7 62 686.1 0.0239 1039 27 2.897 4.731 14.714 9.856 340 2 20 962.9 0.0695 508 17 2.950 24.176 7.379 5.397 341 6 38 703.7 0.0562 930 15 2.956 14.784 6.450 7.379 342 7 62 686.1 0.0218 1179 27 2.974 14.714 9.856 4.731 343 2 62 962.9 0.0695 548 17 3.063 5.397 7.379 24.176 344 2 62 962.9 0.0695 556 17 3.086 24.176 5.397 7.379 345 6 64 1400.7 0.0135 1182 21 3.118 9.856 22.033 6.450 346 2 57 962.9 0.0695 574 17 3.135 7.379 24.176 5.397 347 2 40 962.9 0.0695 622 17 3.264 5.397 24.176 7.379 348 6 64 1409.8 0.0330 1174 14 3.675 7.809 7.467 24.176 349 5 63 962.9 0.0695 1034 17 4.208 7.379 24.176 5.397 350 2 179 1384.4 0.0603 560 27 4.377 17.065 5.489 [Pair 1/350] vol=117.2 ų, spg=25, dims= 7.377 4.928 3.223: 2 WP choices. WP #1: spg=25, count=1, dof=10, n_wps=9, wyckoff=[['2g', '1d', '1c', '1b', '1a'], ['1d', '1c'], ['1b', '1a']] WP #2: spg=25, count=1, dof=10, n_wps=9, wyckoff=[['2g', '1d', '1c', '1b', '1a'], ['1b', '1a'], ['1d', '1c']] [Pair 2/350] vol=117.2 ų, spg=25, dims= 3.223 7.377 4.928: 2 WP choices. WP #1: spg=25, count=1, dof=10, n_wps=9, wyckoff=[['2g', '1d', '1c', '1b', '1a'], ['1d', '1c'], ['1b', '1a']] ID 1-4: * 10 13 25 Pmm2 3.39 2g 1d 1c 1b 1a 1d 1c 1b 1a , vol=117.2 ų 0.666, -4.889, 0.069, 0.307 ID 2-9: * 10 13 25 Pmm2 3.39 2g 1d 1c 1b 1a 1d 1c 1b 1a , vol=117.2 ų 0.601, -4.840, 0.093, 0.061 ID 3-14: * 10 13 25 Pmm2 3.39 2g 1d 1c 1b 1a 1d 1c 1b 1a , vol=117.2 ų 0.820, -4.906, 0.068, 0.060 58.259, 0.629, 6.769, -23.7, 8.4s [best-energy-ok] ID 4-21: * 10 13 25 Pmm2 3.39 2g 1d 1c 1b 1a 1d 1c 1b 1a , vol=117.2 ų 0.600, -4.840, 0.094, 0.082 ID 5-24: * 10 13 25 Pmm2 3.39 2g 1d 1c 1b 1a 1d 1c 1b 1a , vol=117.2 ų 0.600, -4.837, 0.095, 0.063 ID 6-27: * 10 13 25 Pmm2 3.39 2g 1d 1c 1b 1a 1d 1c 1b 1a , vol=117.2 ų 0.821, -4.906, 0.068, 0.072 57.910, 0.634, 6.688, -23.6, 1.2s [best-energy-ok] ID 7-33: * 10 13 25 Pmm2 3.39 2g 1d 1c 1b 1a 1d 1c 1b 1a , vol=117.2 ų 0.653, -4.841, 0.093, 0.093 ID 8-41: * 10 13 25 Pmm2 3.39 2g 1d 1c 1b 1a 1d 1c 1b 1a , vol=117.2 ų 0.606, -4.839, 0.095, 0.060 Metrics: Wr=57.9096, R2=0.6338, Chi2=6.6878, score=-23.5507, accepted=False, E=-4.9062, dE=0.0003 Final refinement results: Wr=57.9096, R2=0.6338, Chi2=6.6878 Best structure saved to 0510/cifs/Match_F3FeLi_25.cif WP #2: spg=25, count=1, dof=10, n_wps=9, wyckoff=[['2g', '1d', '1c', '1b', '1a'], ['1b', '1a'], ['1d', '1c']] ID 9-3: * 10 13 25 Pmm2 3.39 2g 1d 1c 1b 1a 1b 1a 1d 1c , vol=117.2 ų 0.727, -4.856, 0.151, 0.099 74.546, 0.393, 11.082, -31.4, 1.6s [best-energy-ok] ID 10-12: * 10 13 25 Pmm2 3.39 2g 1d 1c 1b 1a 1b 1a 1d 1c , vol=117.2 ų 0.785, -4.881, 0.160, 0.091 63.690, 0.557, 8.090, -26.3, 1.4s [best-energy-ok] ID 11-14: * 10 13 25 Pmm2 3.39 2g 1d 1c 1b 1a 1b 1a 1d 1c , vol=117.2 ų 0.821, -4.881, 0.159, 0.078 54.360, 0.677, 5.893, -21.9, 1.6s [best-energy-ok] ID 12-16: * 10 13 25 Pmm2 3.39 2g 1d 1c 1b 1a 1b 1a 1d 1c , vol=117.2 ų 0.737, -4.859, 0.152, 0.086 70.992, 0.450, 10.051, -29.7, 1.5s ID 13-21: * 10 13 25 Pmm2 3.39 2g 1d 1c 1b 1a 1b 1a 1d 1c , vol=117.2 ų 0.816, -4.881, 0.163, 0.090 55.269, 0.666, 6.092, -22.3, 1.4s ID 14-23: * 10 13 25 Pmm2 3.39 2g 1d 1c 1b 1a 1b 1a 1d 1c , vol=117.2 ų 0.791, -4.882, 0.163, 0.069 62.331, 0.576, 7.748, -25.6, 1.2s ID 15-27: * 10 13 25 Pmm2 3.39 2g 1d 1c 1b 1a 1b 1a 1d 1c , vol=117.2 ų 0.774, -4.881, 0.159, 0.096 64.813, 0.541, 8.377, -26.8, 1.5s ID 16-35: * 10 13 25 Pmm2 3.39 2g 1d 1c 1b 1a 1b 1a 1d 1c , vol=117.2 ų 0.781, -4.862, 0.161, 0.075 64.180, 0.550, 8.214, -26.5, 1.4s ID 17-36: * 10 13 25 Pmm2 3.39 2g 1d 1c 1b 1a 1b 1a 1d 1c , vol=117.2 ų 0.810, -4.878, 0.168, 0.093 57.411, 0.640, 6.573, -23.3, 1.2s ID 18-39: * 10 13 25 Pmm2 3.39 2g 1d 1c 1b 1a 1b 1a 1d 1c , vol=117.2 ų 0.779, -4.881, 0.161, 0.080 64.144, 0.551, 8.205, -26.5, 1.6s Metrics: Wr=54.3605, R2=0.6773, Chi2=5.8931, score=-21.9069, accepted=False, E=-4.8809, dE=0.0256 Final refinement results: Wr=54.3605, R2=0.6773, Chi2=5.8931 Best structure saved to 0510/cifs/Match_F3FeLi_25.cif [Pair 3/350] vol=117.2 ų, spg=51, dims= 7.377 3.223 4.928: 8 WP choices. WP #1: spg=51, count=1, dof=4, n_wps=4, wyckoff=[['4j', '2e'], ['2b'], ['2f']] ID 19-2: * 10 7 51 Pmma 3.39 4j 2e 2b 2f , vol=117.2 ų 0.755, -4.837, 0.069, 0.069 70.883, 0.451, 10.020, -29.7, 1.8s [best-energy-ok] ID 20-5: * 10 7 51 Pmma 3.39 4j 2e 2b 2f , vol=117.2 ų 0.755, -4.837, 0.069, 0.097 70.983, 0.450, 10.048, -29.7, 1.7s ID 21-9: * 10 7 51 Pmma 3.39 4j 2e 2b 2f , vol=117.2 ų 0.755, -4.837, 0.068, 0.101 70.946, 0.450, 10.038, -29.7, 1.9s ID 22-11: * 10 7 51 Pmma 3.39 4j 2e 2b 2f , vol=117.2 ų 0.755, -4.837, 0.065, 0.087 70.783, 0.453, 9.992, -29.6, 1.5s [best-energy-ok] ID 23-14: * 10 7 51 Pmma 3.39 4j 2e 2b 2f , vol=117.2 ų 0.756, -4.837, 0.067, 0.086 70.730, 0.454, 9.977, -29.6, 1.3s [best-energy-ok] ID 24-17: * 10 7 51 Pmma 3.39 4j 2e 2b 2f , vol=117.2 ų 0.756, -4.837, 0.067, 0.099 70.893, 0.451, 10.023, -29.7, 1.9s ID 25-20: * 10 7 51 Pmma 3.39 4j 2e 2b 2f , vol=117.2 ų 0.757, -4.836, 0.070, 0.168 70.703, 0.454, 9.969, -29.6, 1.7s [best-energy-ok] Metrics: Wr=70.7034, R2=0.4541, Chi2=9.9692, score=-29.5941, accepted=False, E=-4.8361, dE=0.0704 Final refinement results: Wr=70.7034, R2=0.4541, Chi2=9.9692 Best structure saved to 0510/cifs/Match_F3FeLi_51.cif WP #2: spg=51, count=1, dof=4, n_wps=4, wyckoff=[['4j', '2e'], ['2f'], ['2b']] ID 26-2: * 10 7 51 Pmma 3.39 4j 2e 2f 2b , vol=117.2 ų 0.785, -4.895, 0.076, 0.091 69.234, 0.477, 9.559, -28.9, 1.8s [best-energy-ok] ID 27-5: * 10 7 51 Pmma 3.39 4j 2e 2f 2b , vol=117.2 ų 0.784, -4.895, 0.077, 0.078 69.648, 0.470, 9.674, -29.1, 1.7s ID 28-9: * 10 7 51 Pmma 3.39 4j 2e 2f 2b , vol=117.2 ų 0.781, -4.895, 0.075, 0.085 68.719, 0.484, 9.417, -28.6, 1.8s [best-energy-ok] ID 29-11: * 10 7 51 Pmma 3.39 4j 2e 2f 2b , vol=117.2 ų 0.777, -4.895, 0.073, 0.075 70.148, 0.463, 9.813, -29.3, 1.7s ID 30-14: * 10 7 51 Pmma 3.39 4j 2e 2f 2b , vol=117.2 ų 0.777, -4.895, 0.073, 0.100 70.482, 0.458, 9.907, -29.5, 2.0s ID 31-15: * 10 7 51 Pmma 3.39 4j 2e 2f 2b , vol=117.2 ų 0.781, -4.895, 0.075, 0.057 69.909, 0.466, 9.746, -29.2, 1.5s ID 32-20: * 10 7 51 Pmma 3.39 4j 2e 2f 2b , vol=117.2 ų 0.774, -4.230, 0.206, 0.344 Metrics: Wr=68.7190, R2=0.4843, Chi2=9.4174, score=-28.6446, accepted=False, E=-4.8948, dE=0.0117 Final refinement results: Wr=68.7190, R2=0.4843, Chi2=9.4174 Best structure saved to 0510/cifs/Match_F3FeLi_51.cif WP #3: spg=51, count=1, dof=4, n_wps=4, wyckoff=[['4j', '2e'], ['2a'], ['2f']] ID 33-1: * 10 7 51 Pmma 3.39 4j 2e 2a 2f , vol=117.2 ų 0.957, -5.265, 0.001, 0.076 3.891, 0.998, 0.030, -0.1, 1.7s [best-energy-ok] ID 34-2: * 10 7 51 Pmma 3.39 4j 2e 2a 2f , vol=117.2 ų 0.954, -5.259, 0.010, 0.443 3.886, 0.998, 0.030, -0.1, 2.3s [best-energy-ok] ID 35-5: * 10 7 51 Pmma 3.39 4j 2e 2a 2f , vol=117.2 ų 0.956, -5.266, 0.002, 0.084 3.891, 0.998, 0.030, -0.1, 2.1s ID 36-9: * 10 7 51 Pmma 3.39 4j 2e 2a 2f , vol=117.2 ų 0.956, -5.265, 0.004, 0.069 3.887, 0.998, 0.030, -0.1, 2.0s ID 37-11: * 10 7 51 Pmma 3.39 4j 2e 2a 2f , vol=117.2 ų 0.955, -5.265, 0.002, 0.067 3.890, 0.998, 0.030, -0.1, 1.9s ID 38-14: * 10 7 51 Pmma 3.39 4j 2e 2a 2f , vol=117.2 ų 0.874, -4.931, 0.077, 0.096 3.889, 0.998, 0.030, -0.1, 28.9s ID 39-15: * 10 7 51 Pmma 3.39 4j 2e 2a 2f , vol=117.2 ų 0.680, -3.948, 0.107, 0.096 ID 40-17: * 10 7 51 Pmma 3.39 4j 2e 2a 2f , vol=117.2 ų 0.956, -5.266, 0.003, 0.089 3.891, 0.998, 0.030, -0.1, 2.2s ID 41-18: * 10 7 51 Pmma 3.39 4j 2e 2a 2f , vol=117.2 ų 0.805, -4.955, 0.041, 0.027 60.782, 0.597, 7.368, -24.9, 1.2s ID 42-20: * 10 7 51 Pmma 3.39 4j 2e 2a 2f , vol=117.2 ų 0.956, -5.265, 0.003, 0.072 3.891, 0.998, 0.030, -0.1, 2.1s Metrics: Wr=3.8857, R2=0.9984, Chi2=0.0301, score=-0.0628, accepted=True, E=-5.2588, dE=0.0068 Early stop: excellent solution found. Final refinement results: Wr=3.8857, R2=0.9984, Chi2=0.0301 Best structure saved to 0510/cifs/Match_F3FeLi_51.cif Accepted solution: spg=51, Wr=3.8857, R2=0.9984, Chi2=0.0301, score=-0.0628, E=-5.2588, dE=0.0068, Good fit found early: spg=51, R2=0.9984, Chi2=0.0301, dE_global=0.0068. Stopping search after pair 3/350 and 3 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 10.1s 2) Structure inference: 1h 7m 41.3s Total: 1h 17m 51.4s Best solution: spg=51, Wr=3.8857, R2=0.9984, Chi2=0.0301, score=-0.0628, E=-5.2588, dE=0.0068, Return best result in spg=51. Best inferred-SG score observed: -0.0628