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AgF2Li_194
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAgF2Li
Crystal Systemhexagonal
Input SG194
Solved SG194
R20.9959
Chi20.0674
Rwp/Wr6.3178
Statusaccepted
Valid Structures59
Candidates118
Total Time9m 33.4s
Search Details
Phase 1 SGs71
Phase 2 Pairs46
Refined Structures21
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
36 1 148 1230.8 0.0203 136 10 1.410 9.147 16.985 37 2 185 333.6 0.1074 116 16 1.641 6.688 8.613 38 2 88 1456.3 0.0099 256 12 1.718 11.605 10.814 39 4 164 410.6 0.0468 216 15 1.728 13.409 2.637 40 2 107 1456.3 0.0040 418 16 1.751 11.605 10.814 41 2 107 1431.5 0.0084 458 8 1.773 23.225 2.654 42 1 144 333.6 0.1074 160 19 2.090 6.688 8.613 43 1 88 645.0 0.0894 132 14 2.124 5.276 23.168 44 4 164 333.6 0.1074 312 19 2.919 6.688 8.613 45 2 88 1291.8 0.0425 296 15 3.453 7.458 23.225 46 2 107 1291.8 0.0425 632 15 5.045 7.458 23.225 [Pair 1/46] vol=93.2 ų, spg=191, dims= 3.045 11.605: 2 WP choices. WP #1: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['1b', '1a'], ['4h'], ['2c']] WP #2: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['2c'], ['4h'], ['1b', '1a']] [Pair 2/46] vol=93.2 ų, spg=194, dims= 3.045 11.605: 8 WP choices. WP #1: spg=194, count=1, dof=1, n_wps=3, wyckoff=[['2a'], ['4e'], ['2c']] ID 1-5: * 8 3 194 P63/mmc 5.45 2a 4e 2c , vol=93.2 ų 0.684, -3.797, 0.141, 0.094 ID 2-6: * 8 3 194 P63/mmc 5.45 2a 4e 2c , vol=93.2 ų 0.684, -3.797, 0.142, 0.282 ID 3-7: * 8 3 194 P63/mmc 5.45 2a 4e 2c , vol=93.2 ų 0.684, -3.797, 0.142, 0.282 ID 4-8: * 8 3 194 P63/mmc 5.45 2a 4e 2c , vol=93.2 ų 0.684, -3.797, 0.141, 0.094 ID 5-9: * 8 3 194 P63/mmc 5.45 2a 4e 2c , vol=93.2 ų 0.684, -3.797, 0.141, 0.048 ID 6-10: * 8 3 194 P63/mmc 5.45 2a 4e 2c , vol=93.2 ų 0.684, -3.797, 0.141, 0.048 WP #2: spg=194, count=1, dof=1, n_wps=3, wyckoff=[['2c'], ['4e'], ['2a']] ID 7-5: * 8 3 194 P63/mmc 5.45 2c 4e 2a , vol=93.2 ų 0.906, -3.380, 0.247, 0.087 31.455, 0.898, 1.670, -11.6, 25.7s ID 8-6: * 8 3 194 P63/mmc 5.45 2c 4e 2a , vol=93.2 ų 0.906, -3.381, 0.248, 0.012 31.548, 0.897, 1.680, -11.6, 5.6s ID 9-7: * 8 3 194 P63/mmc 5.45 2c 4e 2a , vol=93.2 ų 0.906, -3.381, 0.248, 0.012 31.548, 0.897, 1.680, -11.6, 5.7s ID 10-8: * 8 3 194 P63/mmc 5.45 2c 4e 2a , vol=93.2 ų 0.906, -3.380, 0.247, 0.087 31.455, 0.898, 1.670, -11.6, 5.9s ID 11-9: * 8 3 194 P63/mmc 5.45 2c 4e 2a , vol=93.2 ų 0.906, -3.381, 0.248, 0.019 31.605, 0.897, 1.686, -11.6, 5.9s ID 12-10: * 8 3 194 P63/mmc 5.45 2c 4e 2a , vol=93.2 ų 0.906, -3.381, 0.248, 0.019 31.605, 0.897, 1.686, -11.6, 6.0s ID 13-12: * 8 3 194 P63/mmc 5.45 2c 4e 2a , vol=93.2 ų 0.906, -3.381, 0.248, 0.024 31.546, 0.897, 1.680, -11.6, 5.4s WP #3: spg=194, count=2, dof=1, n_wps=3, wyckoff=[['2b'], ['4f'], ['2a']] ID 14-1: * 8 3 194 P63/mmc 5.45 2b 4f 2a , vol=93.2 ų 0.653, -4.049, 0.007, 0.089 ID 15-5: * 8 3 194 P63/mmc 5.45 2b 4f 2a , vol=93.2 ų 0.655, -4.049, 0.009, 0.053 ID 16-6: * 8 3 194 P63/mmc 5.45 2b 4f 2a , vol=93.2 ų 0.655, -4.049, 0.008, 0.013 ID 17-7: * 8 3 194 P63/mmc 5.45 2b 4f 2a , vol=93.2 ų 0.655, -4.049, 0.008, 0.013 ID 18-8: * 8 3 194 P63/mmc 5.45 2b 4f 2a , vol=93.2 ų 0.655, -4.049, 0.009, 0.053 ID 19-9: * 8 3 194 P63/mmc 5.45 2b 4f 2a , vol=93.2 ų 0.655, -4.049, 0.008, 0.017 ID 20-10: * 8 3 194 P63/mmc 5.45 2b 4f 2a , vol=93.2 ų 0.655, -4.049, 0.008, 0.017 ID 21-11: * 8 3 194 P63/mmc 5.45 2b 4f 2a , vol=93.2 ų 0.653, -4.049, 0.007, 0.089 WP #4: spg=194, count=2, dof=1, n_wps=3, wyckoff=[['2a'], ['4f'], ['2b']] ID 22-1: * 8 3 194 P63/mmc 5.45 2a 4f 2b , vol=93.2 ų 0.653, -3.986, 0.024, 0.069 ID 23-5: * 8 3 194 P63/mmc 5.45 2a 4f 2b , vol=93.2 ų 0.653, -3.986, 0.025, 0.030 ID 24-6: * 8 3 194 P63/mmc 5.45 2a 4f 2b , vol=93.2 ų 0.653, -3.986, 0.024, 0.092 ID 25-7: * 8 3 194 P63/mmc 5.45 2a 4f 2b , vol=93.2 ų 0.653, -3.986, 0.024, 0.092 ID 26-8: * 8 3 194 P63/mmc 5.45 2a 4f 2b , vol=93.2 ų 0.653, -3.986, 0.025, 0.030 ID 27-9: * 8 3 194 P63/mmc 5.45 2a 4f 2b , vol=93.2 ų 0.655, -3.986, 0.026, 0.081 ID 28-10: * 8 3 194 P63/mmc 5.45 2a 4f 2b , vol=93.2 ų 0.655, -3.986, 0.026, 0.081 ID 29-11: * 8 3 194 P63/mmc 5.45 2a 4f 2b , vol=93.2 ų 0.653, -3.986, 0.024, 0.069 WP #5: spg=194, count=10, dof=1, n_wps=3, wyckoff=[['2b'], ['4f'], ['2d']] ID 30-1: * 8 3 194 P63/mmc 5.45 2b 4f 2d , vol=93.2 ų 0.682, -1.948, 0.261, 0.295 ID 31-5: * 8 3 194 P63/mmc 5.45 2b 4f 2d , vol=93.2 ų 0.682, -1.949, 0.267, 0.089 ID 32-6: * 8 3 194 P63/mmc 5.45 2b 4f 2d , vol=93.2 ų 0.686, -1.952, 0.259, 0.068 ID 33-7: * 8 3 194 P63/mmc 5.45 2b 4f 2d , vol=93.2 ų 0.682, -1.949, 0.271, 0.065 ID 34-8: * 8 3 194 P63/mmc 5.45 2b 4f 2d , vol=93.2 ų 0.686, -1.952, 0.254, 0.042 ID 35-9: * 8 3 194 P63/mmc 5.45 2b 4f 2d , vol=93.2 ų 0.682, -1.949, 0.272, 0.097 ID 36-10: * 8 3 194 P63/mmc 5.45 2b 4f 2d , vol=93.2 ų 0.686, -1.952, 0.252, 0.092 ID 37-11: * 8 3 194 P63/mmc 5.45 2b 4f 2d , vol=93.2 ų 0.686, -1.952, 0.256, 0.002 WP #6: spg=194, count=10, dof=1, n_wps=3, wyckoff=[['2d'], ['4f'], ['2b']] ID 38-1: * 8 3 194 P63/mmc 5.45 2d 4f 2b , vol=93.2 ų 0.831, -1.776, 0.190, 0.067 52.931, 0.710, 4.729, -21.1, 1.1s ID 39-5: * 8 3 194 P63/mmc 5.45 2d 4f 2b , vol=93.2 ų 0.831, -1.776, 0.193, 0.050 52.918, 0.710, 4.727, -21.0, 1.1s ID 40-6: * 8 3 194 P63/mmc 5.45 2d 4f 2b , vol=93.2 ų 0.937, -1.954, 0.257, 0.070 5.427, 0.997, 0.050, -0.7, 8.9s ID 41-7: * 8 3 194 P63/mmc 5.45 2d 4f 2b , vol=93.2 ų 0.831, -1.776, 0.193, 0.059 52.916, 0.710, 4.727, -21.0, 1.2s ID 42-8: * 8 3 194 P63/mmc 5.45 2d 4f 2b , vol=93.2 ų 0.939, -1.954, 0.251, 0.045 9.807, 0.990, 0.162, -2.5, 12.5s ID 43-10: * 8 3 194 P63/mmc 5.45 2d 4f 2b , vol=93.2 ų 0.939, -1.954, 0.250, 0.081 9.988, 0.990, 0.168, -2.5, 10.2s ID 44-11: * 8 3 194 P63/mmc 5.45 2d 4f 2b , vol=93.2 ų 0.938, -1.954, 0.253, 0.002 9.397, 0.991, 0.149, -2.3, 11.1s WP #7: spg=194, count=20, dof=1, n_wps=3, wyckoff=[['2a'], ['4f'], ['2d']] ID 45-1: * 8 3 194 P63/mmc 5.45 2a 4f 2d , vol=93.2 ų 0.681, -3.357, 0.264, 0.072 ID 46-5: * 8 3 194 P63/mmc 5.45 2a 4f 2d , vol=93.2 ų 0.681, -3.357, 0.263, 0.049 ID 47-6: * 8 3 194 P63/mmc 5.45 2a 4f 2d , vol=93.2 ų 0.636, -3.998, 0.022, 0.081 ID 48-7: * 8 3 194 P63/mmc 5.45 2a 4f 2d , vol=93.2 ų 0.681, -3.357, 0.263, 0.100 ID 49-8: * 8 3 194 P63/mmc 5.45 2a 4f 2d , vol=93.2 ų 0.637, -3.998, 0.023, 0.009 ID 50-9: * 8 3 194 P63/mmc 5.45 2a 4f 2d , vol=93.2 ų 0.681, -3.357, 0.262, 0.144 ID 51-10: * 8 3 194 P63/mmc 5.45 2a 4f 2d , vol=93.2 ų 0.638, -3.998, 0.023, 0.086 ID 52-11: * 8 3 194 P63/mmc 5.45 2a 4f 2d , vol=93.2 ų 0.637, -3.998, 0.022, 0.014 WP #8: spg=194, count=20, dof=1, n_wps=3, wyckoff=[['2d'], ['4f'], ['2a']] ID 53-1: * 8 3 194 P63/mmc 5.45 2d 4f 2a , vol=93.2 ų 0.817, -4.021, 0.061, 0.043 58.071, 0.651, 5.693, -23.4, 1.5s [best-energy-ok] ID 54-5: * 8 3 194 P63/mmc 5.45 2d 4f 2a , vol=93.2 ų 0.817, -4.021, 0.061, 0.029 58.044, 0.652, 5.687, -23.4, 1.4s [best-energy-ok] ID 55-6: * 8 3 194 P63/mmc 5.45 2d 4f 2a , vol=93.2 ų 0.977, -4.062, 0.006, 0.001 6.328, 0.996, 0.068, -1.1, 1.8s [best-energy-ok] ID 56-7: * 8 3 194 P63/mmc 5.45 2d 4f 2a , vol=93.2 ų 0.817, -4.021, 0.062, 0.051 57.634, 0.656, 5.607, -23.2, 1.2s ID 57-8: * 8 3 194 P63/mmc 5.45 2d 4f 2a , vol=93.2 ų 0.977, -4.062, 0.007, 0.075 6.446, 0.996, 0.070, -1.1, 2.2s ID 58-10: * 8 3 194 P63/mmc 5.45 2d 4f 2a , vol=93.2 ų 0.977, -4.062, 0.007, 0.047 6.416, 0.996, 0.069, -1.1, 2.1s ID 59-11: * 8 3 194 P63/mmc 5.45 2d 4f 2a , vol=93.2 ų 0.977, -4.062, 0.005, 0.086 6.318, 0.996, 0.067, -1.0, 2.4s [best-energy-ok] Metrics: Wr=6.3178, R2=0.9959, Chi2=0.0674, score=-1.0468, accepted=True, E=-4.0615, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=6.3178, R2=0.9959, Chi2=0.0674 Best structure saved to 0510/cifs/Match_AgF2Li_194.cif Accepted solution: spg=194, Wr=6.3178, R2=0.9959, Chi2=0.0674, score=-1.0468, E=-4.0615, dE=0.0002, Good fit found early: spg=194, R2=0.9959, Chi2=0.0674, dE_global=0.0002. Stopping search after pair 2/46 and 8 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 27.1s 2) Structure inference: 7m 06.4s Total: 9m 33.4s Best solution: spg=194, Wr=6.3178, R2=0.9959, Chi2=0.0674, score=-1.0468, E=-4.0615, dE=0.0002, Return best result in spg=194. Best inferred-SG score observed: -1.0468