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BiI3_162
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBiI3
Crystal Systemtrigonal
Input SG162
Solved SG162
R20.9987
Chi20.0182
Rwp/Wr3.6084
Statusaccepted
Valid Structures68
Candidates208
Total Time10m 26.9s
Search Details
Phase 1 SGs93
Phase 2 Pairs145
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 6-6: * 4 7 25 Pmm2 4.66 1c 1d 1b 1a , vol=210.3 ų 0.610, -1.806, 0.029, 0.140 ID 7-7: * 4 7 25 Pmm2 4.66 1c 1d 1b 1a , vol=210.3 ų 0.628, -1.807, 0.028, 0.096 ID 8-8: * 4 7 25 Pmm2 4.66 1c 1d 1b 1a , vol=210.3 ų 0.441, -1.815, 0.028, 0.099 ID 9-9: * 4 7 25 Pmm2 4.66 1c 1d 1b 1a , vol=210.3 ų 0.439, -1.818, 0.028, 0.000 ID 10-10: * 4 7 25 Pmm2 4.66 1c 1d 1b 1a , vol=210.3 ų 0.517, -1.816, 0.028, 0.099 ID 11-11: * 4 7 25 Pmm2 4.66 1c 1d 1b 1a , vol=210.3 ų 0.517, -1.816, 0.028, 0.099 ID 12-12: * 4 7 25 Pmm2 4.66 1c 1d 1b 1a , vol=210.3 ų 0.494, -1.816, 0.028, 0.095 [Pair 5/145] vol=210.3 ų, spg=47, dims= 3.915 7.918 6.783: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1a'], ['2t', '1c']] ID 13-3: * 4 4 47 Pmmm 4.66 1a 2t 1c , vol=210.3 ų 0.665, -1.883, 0.020, 0.053 ID 14-4: * 4 4 47 Pmmm 4.66 1a 2t 1c , vol=210.3 ų 0.662, -1.947, 0.019, 0.009 ID 15-5: * 4 4 47 Pmmm 4.66 1a 2t 1c , vol=210.3 ų 0.662, -1.947, 0.019, 0.009 ID 16-6: * 4 4 47 Pmmm 4.66 1a 2t 1c , vol=210.3 ų 0.665, -1.883, 0.020, 0.053 WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1a'], ['2r', '1c']] ID 17-3: * 4 4 47 Pmmm 4.66 1a 2r 1c , vol=210.3 ų 0.314, -1.865, 0.018, 0.065 ID 18-4: * 4 4 47 Pmmm 4.66 1a 2r 1c , vol=210.3 ų 0.367, -1.940, 0.018, 0.089 ID 19-5: * 4 4 47 Pmmm 4.66 1a 2r 1c , vol=210.3 ų 0.367, -1.940, 0.018, 0.089 ID 20-6: * 4 4 47 Pmmm 4.66 1a 2r 1c , vol=210.3 ų 0.314, -1.865, 0.018, 0.065 [Pair 6/145] vol=210.3 ų, spg=47, dims= 7.918 3.915 6.783: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1a'], ['2t', '1c']] ID 21-3: * 4 4 47 Pmmm 4.66 1a 2t 1c , vol=210.3 ų 0.665, -1.883, 0.020, 0.053 ID 22-4: * 4 4 47 Pmmm 4.66 1a 2t 1c , vol=210.3 ų 0.662, -1.947, 0.019, 0.009 ID 23-5: * 4 4 47 Pmmm 4.66 1a 2t 1c , vol=210.3 ų 0.662, -1.947, 0.019, 0.009 ID 24-6: * 4 4 47 Pmmm 4.66 1a 2t 1c , vol=210.3 ų 0.665, -1.883, 0.020, 0.053 WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1a'], ['2r', '1c']] ID 25-3: * 4 4 47 Pmmm 4.66 1a 2r 1c , vol=210.3 ų 0.409, 0.338, 0.199, 0.069 ID 26-4: * 4 4 47 Pmmm 4.66 1a 2r 1c , vol=210.3 ų 0.409, 0.338, 0.199, 0.034 ID 27-5: * 4 4 47 Pmmm 4.66 1a 2r 1c , vol=210.3 ų 0.409, 0.338, 0.199, 0.034 ID 28-6: * 4 4 47 Pmmm 4.66 1a 2r 1c , vol=210.3 ų 0.409, 0.338, 0.199, 0.069 [Pair 7/145] vol=210.3 ų, spg=47, dims= 3.915 6.783 7.918: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1a'], ['2t', '1c']] ID 29-1: * 4 4 47 Pmmm 4.66 1a 2t 1c , vol=210.3 ų 0.612, -1.644, 0.016, 0.056 ID 30-5: * 4 4 47 Pmmm 4.66 1a 2t 1c , vol=210.3 ų 0.612, -1.644, 0.016, 0.056 ID 31-6: * 4 4 47 Pmmm 4.66 1a 2t 1c , vol=210.3 ų 0.634, -1.851, 0.014, 0.079 ID 32-7: * 4 4 47 Pmmm 4.66 1a 2t 1c , vol=210.3 ų 0.634, -1.851, 0.014, 0.079 WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1a'], ['2r', '1c']] ID 33-1: * 4 4 47 Pmmm 4.66 1a 2r 1c , vol=210.3 ų 0.480, -1.634, 0.016, 0.032 ID 34-3: * 4 4 47 Pmmm 4.66 1a 2r 1c , vol=210.3 ų 0.459, -1.577, 0.025, 0.169 ID 35-4: * 4 4 47 Pmmm 4.66 1a 2r 1c , vol=210.3 ų 0.459, -1.577, 0.025, 0.169 ID 36-5: * 4 4 47 Pmmm 4.66 1a 2r 1c , vol=210.3 ų 0.480, -1.634, 0.016, 0.032 ID 37-6: * 4 4 47 Pmmm 4.66 1a 2r 1c , vol=210.3 ų 0.518, -1.873, 0.016, 0.086 ID 38-7: * 4 4 47 Pmmm 4.66 1a 2r 1c , vol=210.3 ų 0.518, -1.873, 0.016, 0.086 [Pair 8/145] vol=210.3 ų, spg=47, dims= 6.783 3.915 7.918: 2 WP choices. WP #1: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1a'], ['2t', '1c']] ID 39-1: * 4 4 47 Pmmm 4.66 1a 2t 1c , vol=210.3 ų 0.612, -1.644, 0.016, 0.056 ID 40-5: * 4 4 47 Pmmm 4.66 1a 2t 1c , vol=210.3 ų 0.612, -1.644, 0.016, 0.056 ID 41-6: * 4 4 47 Pmmm 4.66 1a 2t 1c , vol=210.3 ų 0.634, -1.851, 0.014, 0.079 ID 42-7: * 4 4 47 Pmmm 4.66 1a 2t 1c , vol=210.3 ų 0.634, -1.851, 0.014, 0.079 WP #2: spg=47, count=1, dof=1, n_wps=3, wyckoff=[['1a'], ['2r', '1c']] ID 43-1: * 4 4 47 Pmmm 4.66 1a 2r 1c , vol=210.3 ų 0.477, -1.282, 0.090, 0.016 ID 44-3: * 4 4 47 Pmmm 4.66 1a 2r 1c , vol=210.3 ų 0.477, -1.282, 0.089, 0.020 ID 45-4: * 4 4 47 Pmmm 4.66 1a 2r 1c , vol=210.3 ų 0.477, -1.282, 0.089, 0.020 ID 46-5: * 4 4 47 Pmmm 4.66 1a 2r 1c , vol=210.3 ų 0.477, -1.282, 0.090, 0.016 ID 47-6: * 4 4 47 Pmmm 4.66 1a 2r 1c , vol=210.3 ų 0.477, -1.282, 0.090, 0.016 ID 48-7: * 4 4 47 Pmmm 4.66 1a 2r 1c , vol=210.3 ų 0.477, -1.282, 0.090, 0.016 [Pair 9/145] vol=420.5 ų, spg=190, dims= 7.830 7.919: 1 WP choices. WP #1: spg=190, count=1, dof=2, n_wps=2, wyckoff=[['2d'], ['6h']] ID 49-1: * 8 4 190 P-62c 4.66 2d 6h , vol=420.5 ų 0.433, -2.266, 0.007, 0.202 ID 50-2: * 8 4 190 P-62c 4.66 2d 6h , vol=420.5 ų 0.425, -2.280, 0.002, 0.229 ID 51-4: * 8 4 190 P-62c 4.66 2d 6h , vol=420.5 ų 0.354, -1.922, 0.047, 0.011 ID 52-5: * 8 4 190 P-62c 4.66 2d 6h , vol=420.5 ų 0.407, -2.294, 0.006, 0.077 ID 53-6: * 8 4 190 P-62c 4.66 2d 6h , vol=420.5 ų 0.495, -1.907, 0.049, 0.029 ID 54-7: * 8 4 190 P-62c 4.66 2d 6h , vol=420.5 ų 0.431, -2.273, 0.007, 0.186 ID 55-10: * 8 4 190 P-62c 4.66 2d 6h , vol=420.5 ų 0.431, -2.273, 0.007, 0.186 ID 56-11: * 8 4 190 P-62c 4.66 2d 6h , vol=420.5 ų 0.354, -1.922, 0.047, 0.011 ID 57-12: * 8 4 190 P-62c 4.66 2d 6h , vol=420.5 ų 0.407, -2.294, 0.006, 0.077 ID 58-14: * 8 4 190 P-62c 4.66 2d 6h , vol=420.5 ų 0.299, -1.707, 0.020, 0.074 [Pair 10/145] vol=420.5 ų, spg=162, dims= 7.830 7.919: 1 WP choices. WP #1: spg=162, count=4, dof=2, n_wps=2, wyckoff=[['2c'], ['6k']] ID 59-1: * 8 4 162 P-31m 4.66 2c 6k , vol=420.5 ų 0.986, -2.586, 0.003, 0.212 3.744, 0.999, 0.020, -0.0, 10.0s [best-energy-ok] ID 60-3: * 8 4 162 P-31m 4.66 2c 6k , vol=420.5 ų 0.986, -2.588, 0.002, 0.131 3.647, 0.999, 0.019, 0.0, 4.9s [best-energy-ok] ID 61-4: * 8 4 162 P-31m 4.66 2c 6k , vol=420.5 ų 0.982, -2.591, 0.000, 0.073 4.184, 0.998, 0.024, -0.2, 3.0s ID 62-5: * 8 4 162 P-31m 4.66 2c 6k , vol=420.5 ų 0.986, -2.586, 0.003, 0.212 3.744, 0.999, 0.020, -0.0, 3.7s ID 63-8: * 8 4 162 P-31m 4.66 2c 6k , vol=420.5 ų 0.986, -2.588, 0.002, 0.131 3.647, 0.999, 0.019, 0.0, 3.3s [best-energy-ok] ID 64-9: * 8 4 162 P-31m 4.66 2c 6k , vol=420.5 ų 0.893, -2.535, 0.007, 0.303 3.648, 0.999, 0.019, 0.0, 20.4s ID 65-11: * 8 4 162 P-31m 4.66 2c 6k , vol=420.5 ų 0.986, -2.593, 0.001, 0.054 3.616, 0.999, 0.018, 0.0, 3.0s [best-energy-ok] ID 66-12: * 8 4 162 P-31m 4.66 2c 6k , vol=420.5 ų 0.986, -2.588, 0.002, 0.131 3.647, 0.999, 0.019, 0.0, 3.4s ID 67-13: * 8 4 162 P-31m 4.66 2c 6k , vol=420.5 ų 0.982, -2.591, 0.000, 0.071 3.630, 0.999, 0.018, 0.0, 3.2s ID 68-14: * 8 4 162 P-31m 4.66 2c 6k , vol=420.5 ų 0.977, -2.585, 0.002, 0.151 3.608, 0.999, 0.018, 0.1, 3.2s [best-energy-ok] Metrics: Wr=3.6084, R2=0.9987, Chi2=0.0182, score=0.0510, accepted=True, E=-2.5849, dE=0.0082 Early stop: excellent solution found. Final refinement results: Wr=3.6084, R2=0.9987, Chi2=0.0182 Best structure saved to 0510/cifs/Match_BiI3_162.cif Accepted solution: spg=162, Wr=3.6084, R2=0.9987, Chi2=0.0182, score=0.0510, E=-2.5849, dE=0.0082, Good fit found early: spg=162, R2=0.9987, Chi2=0.0182, dE_global=0.0082. Stopping search after pair 10/145 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 00.4s 2) Structure inference: 6m 26.4s Total: 10m 26.9s Best solution: spg=162, Wr=3.6084, R2=0.9987, Chi2=0.0182, score=0.0510, E=-2.5849, dE=0.0082, Return best result in spg=162. Best inferred-SG score observed: 0.0510