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AgBaCu5P2_123
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAgBaCu5P2
Crystal Systemtetragonal
Input SG123
Solved SG115
R20.9985
Chi20.021
Rwp/Wr3.7856
Statusaccepted
Valid Structures21
Candidates549
Total Time1h 0m 47.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs181
Refined Structures18
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
145 1 26 310.5 0.0151 117 20 0.580 8.225 4.114 9.177 146 8 63 622.8 0.0020 435 13 0.581 5.820 5.817 18.397 147 4 38 622.8 0.0020 522 13 0.637 18.397 5.820 5.817 148 2 40 622.6 0.0025 420 14 0.638 4.114 8.225 18.397 149 2 65 558.7 0.0114 148 13 0.639 4.678 25.933 4.605 150 2 65 558.7 0.0114 148 13 0.639 25.933 4.678 4.605 151 6 38 359.1 0.0061 776 6 0.647 4.114 4.756 18.354 152 1 25 310.5 0.0151 148 20 0.653 4.114 9.177 8.225 153 1 26 310.5 0.0151 153 20 0.664 4.114 9.177 8.225 154 1 25 310.5 0.0151 158 20 0.675 4.114 8.225 9.177 155 1 60 558.7 0.0114 174 13 0.693 4.678 25.933 4.605 156 8 63 622.6 0.0025 578 14 0.749 18.397 8.225 4.114 157 1 58 558.7 0.0114 211 13 0.763 25.933 4.605 4.678 158 1 58 558.7 0.0114 211 13 0.763 4.605 25.933 4.678 159 4 38 622.6 0.0022 628 15 0.775 4.114 18.397 8.225 160 8 62 622.8 0.0020 810 13 0.793 5.820 18.397 5.817 161 5 55 622.6 0.0025 480 24 0.881 8.225 4.114 18.397 162 5 55 622.6 0.0025 480 24 0.881 4.114 8.225 18.397 163 4 38 622.6 0.0022 888 15 0.922 4.114 8.225 18.397 164 5 55 622.6 0.0022 1040 15 0.997 8.225 18.397 4.114 165 5 55 622.6 0.0022 1040 15 0.997 18.397 8.225 4.114 166 8 62 622.8 0.0020 1317 13 1.011 18.397 5.820 5.817 167 2 40 558.7 0.0114 372 13 1.013 4.605 25.933 4.678 168 2 99 622.6 0.0028 636 24 1.068 5.817 18.397 169 2 36 558.7 0.0114 472 13 1.141 4.678 25.933 4.605 170 8 62 622.6 0.0025 918 24 1.218 4.114 18.397 8.225 171 4 38 558.7 0.0114 566 13 1.249 4.605 25.933 4.678 172 8 62 622.6 0.0025 918 26 1.266 8.225 18.397 4.114 173 2 63 1113.3 0.0120 368 16 1.600 25.956 4.678 9.169 174 8 63 558.7 0.0114 1042 13 1.695 4.678 25.933 4.605 175 4 38 558.7 0.0114 1112 13 1.751 4.605 4.678 25.933 176 5 55 558.7 0.0114 1160 13 1.789 4.678 25.933 4.605 177 5 55 558.7 0.0114 1160 13 1.789 25.933 4.678 4.605 178 2 63 1113.3 0.0120 494 16 1.854 4.678 25.956 9.169 179 8 62 622.3 0.0042 1464 29 2.076 8.225 4.114 18.391 180 8 62 558.7 0.0114 1626 13 2.118 4.605 4.678 25.933 181 8 62 558.7 0.0114 1626 13 2.118 25.933 4.605 4.678 [Pair 1/181] vol=311.3 ų, spg=65, dims= 5.812 5.817 9.207: 2 WP choices. WP #1: spg=65, count=1, dof=3, n_wps=6, wyckoff=[['2b'], ['2c'], ['4j', '4i', '2d'], ['4j']] WP #2: spg=65, count=1, dof=3, n_wps=6, wyckoff=[['2c'], ['2b'], ['4j', '4i', '2d'], ['4j']] [Pair 2/181] vol=311.3 ų, spg=51, dims= 5.812 9.207 5.817: 1 WP choices. WP #1: spg=51, count=3, dof=7, n_wps=8, wyckoff=[['2a'], ['2c'], ['4j', '2f', '2e', '2e'], ['2f', '2f']] [Pair 3/181] vol=155.8 ų, spg=47, dims= 4.114 9.207 4.112: 6 WP choices. WP #1: spg=47, count=1, dof=3, n_wps=6, wyckoff=[['1h'], ['1f'], ['2s', '2r', '1c'], ['2q']] WP #2: spg=47, count=1, dof=3, n_wps=6, wyckoff=[['1f'], ['1h'], ['2s', '2r', '1c'], ['2q']] WP #3: spg=47, count=1, dof=2, n_wps=7, wyckoff=[['1h'], ['1e'], ['2t', '1g', '1d', '1b'], ['2q']] WP #4: spg=47, count=1, dof=2, n_wps=7, wyckoff=[['1e'], ['1h'], ['2t', '1g', '1d', '1b'], ['2q']] WP #5: spg=47, count=1, dof=2, n_wps=7, wyckoff=[['1h'], ['1g'], ['2t', '1e', '1d', '1b'], ['2q']] WP #6: spg=47, count=1, dof=2, n_wps=7, wyckoff=[['1g'], ['1h'], ['2t', '1e', '1d', '1b'], ['2q']] [Pair 4/181] vol=155.8 ų, spg=47, dims= 9.207 4.114 4.112: 6 WP choices. WP #1: spg=47, count=1, dof=3, n_wps=6, wyckoff=[['1h'], ['1f'], ['2s', '2r', '1c'], ['2q']] WP #2: spg=47, count=1, dof=3, n_wps=6, wyckoff=[['1f'], ['1h'], ['2s', '2r', '1c'], ['2q']] WP #3: spg=47, count=1, dof=2, n_wps=7, wyckoff=[['1h'], ['1e'], ['2t', '1g', '1d', '1b'], ['2q']] WP #4: spg=47, count=1, dof=2, n_wps=7, wyckoff=[['1e'], ['1h'], ['2t', '1g', '1d', '1b'], ['2q']] WP #5: spg=47, count=1, dof=2, n_wps=7, wyckoff=[['1h'], ['1g'], ['2t', '1e', '1d', '1b'], ['2q']] WP #6: spg=47, count=1, dof=2, n_wps=7, wyckoff=[['1g'], ['1h'], ['2t', '1e', '1d', '1b'], ['2q']] [Pair 5/181] vol=155.8 ų, spg=115, dims= 4.113 9.207: 2 WP choices. WP #1: spg=115, count=1, dof=3, n_wps=6, wyckoff=[['1a'], ['1d'], ['2g', '2g', '1b'], ['2f']] ID 1-1: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.732, -3.402, 0.131, 0.015 62.735, 0.592, 5.778, -25.4, 31.6s [best-energy-ok] ID 2-2: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.982, -4.314, 0.007, 0.220 3.806, 0.998, 0.021, -0.0, 3.5s [best-energy-ok] ID 3-3: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.984, -4.316, 0.004, 0.054 3.794, 0.999, 0.021, -0.0, 2.5s [best-energy-ok] ID 4-5: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.732, -3.402, 0.132, 0.098 ID 5-6: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.984, -4.316, 0.004, 0.094 3.806, 0.998, 0.021, -0.0, 3.3s ID 6-7: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.511, 1.168, 0.096, 0.428 ID 7-8: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.984, -4.316, 0.004, 0.054 3.786, 0.999, 0.021, -0.0, 2.5s [best-energy-ok] ID 8-9: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.983, -4.316, 0.004, 0.074 3.789, 0.999, 0.021, -0.0, 3.0s ID 9-12: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.984, -4.314, 0.004, 0.337 3.804, 0.999, 0.021, -0.0, 2.9s ID 10-13: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.983, -4.316, 0.005, 0.071 3.792, 0.999, 0.021, -0.0, 3.2s ID 11-14: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.985, -4.316, 0.002, 0.074 3.792, 0.999, 0.021, -0.0, 3.0s ID 12-15: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.731, -3.402, 0.129, 0.076 ID 13-17: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.984, -4.316, 0.004, 0.093 3.807, 0.998, 0.021, -0.0, 3.0s ID 14-18: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.982, -4.309, 0.001, 0.385 3.809, 0.998, 0.021, -0.0, 3.2s ID 15-19: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.984, -4.316, 0.002, 0.091 3.806, 0.998, 0.021, -0.0, 3.3s ID 16-20: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.984, -4.316, 0.001, 0.062 3.795, 0.999, 0.021, -0.0, 3.5s ID 17-22: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.812, -3.313, 0.173, 0.077 51.868, 0.721, 3.949, -20.5, 13.3s ID 18-24: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.984, -4.316, 0.004, 0.089 3.803, 0.999, 0.021, -0.0, 4.3s ID 19-25: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.983, -4.316, 0.004, 0.094 3.814, 0.998, 0.021, -0.0, 2.9s ID 20-26: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.984, -4.316, 0.003, 0.114 3.797, 0.999, 0.021, -0.0, 3.1s ID 21-27: * 9 5 115 P-4m2 6.66 1a 1d 2g 2g 1b 2f , vol=155.8 ų 0.983, -4.316, 0.005, 0.071 3.790, 0.999, 0.021, -0.0, 2.9s Metrics: Wr=3.7856, R2=0.9985, Chi2=0.0210, score=-0.0207, accepted=True, E=-4.3164, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.7856, R2=0.9985, Chi2=0.0210 Best structure saved to 0510/cifs/Match_AgBaCu5P2_115.cif Accepted solution: spg=115, Wr=3.7856, R2=0.9985, Chi2=0.0210, score=-0.0207, E=-4.3164, dE=0.0000, Good fit found early: spg=115, R2=0.9985, Chi2=0.0210, dE_global=0.0000. Stopping search after pair 5/181 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 34.9s 2) Structure inference: 51m 13.1s Total: 1h 0m 47.9s Best solution: spg=115, Wr=3.7856, R2=0.9985, Chi2=0.0210, score=-0.0207, E=-4.3164, dE=0.0000, Return best result in spg=115. Best inferred-SG score observed: -0.0207