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B2CCo2Pr_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2CCo2Pr
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9983
Chi20.0248
Rwp/Wr4.024
Statusaccepted
Valid Structures10
Candidates539
Total Time15m 50.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs179
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
123 4 62 275.1 0.0203 472 23 2.328 20.215 3.687 3.691 124 1 59 380.0 0.0874 120 22 2.420 7.361 6.927 7.452 125 4 38 284.8 0.0641 264 17 2.428 6.093 10.090 4.633 126 4 35 284.8 0.0641 272 17 2.465 4.633 10.090 6.093 127 1 59 380.0 0.0874 126 22 2.480 6.927 7.361 7.452 128 4 62 284.8 0.0641 304 17 2.606 4.633 6.093 10.090 129 2 113 546.9 0.0210 314 22 2.653 7.362 10.090 130 4 62 284.8 0.0641 336 17 2.739 6.093 4.633 10.090 131 4 38 285.1 0.0751 296 17 2.741 4.633 10.107 6.089 132 1 59 378.0 0.0751 228 17 2.769 2.619 28.601 5.045 133 4 62 285.1 0.0601 240 28 2.866 6.089 10.107 4.633 134 15 63 284.8 0.0641 372 17 2.882 10.090 4.633 6.093 135 4 38 284.8 0.0641 384 17 2.928 6.093 4.633 10.090 136 6 40 284.8 0.0641 396 17 2.974 6.093 10.090 4.633 137 4 62 284.8 0.0678 240 29 3.056 4.633 10.090 6.093 138 1 59 442.2 0.0583 228 22 3.060 3.065 28.601 5.045 139 4 38 285.1 0.0751 376 17 3.089 4.633 6.089 10.107 140 6 40 284.8 0.0641 432 17 3.106 6.093 4.633 10.090 141 4 62 285.1 0.0601 304 27 3.169 10.107 6.089 4.633 142 1 59 443.8 0.1365 156 19 3.323 5.954 20.215 3.687 143 2 38 380.0 0.0874 230 22 3.350 7.452 7.361 6.927 144 6 40 285.1 0.0751 444 17 3.357 4.633 10.107 6.089 145 2 38 380.0 0.0874 238 22 3.408 7.452 6.927 7.361 146 6 40 285.1 0.0751 468 17 3.446 4.633 6.089 10.107 147 4 21 380.0 0.0874 248 22 3.479 6.927 7.361 7.452 148 15 63 284.9 0.0777 468 17 3.492 10.090 6.095 4.633 149 4 62 284.8 0.0678 336 28 3.555 10.090 4.633 6.093 150 4 62 550.2 0.0190 640 21 3.572 3.687 20.215 7.382 151 15 63 284.8 0.0641 648 17 3.804 4.633 10.090 6.093 152 4 62 550.2 0.0190 640 24 3.808 7.382 20.215 3.687 153 4 62 570.3 0.0166 640 28 3.954 4.633 20.215 6.089 154 15 63 284.9 0.0777 652 17 4.121 6.095 10.090 4.633 155 4 21 443.8 0.1365 252 19 4.223 5.954 20.215 3.687 156 4 62 569.7 0.0299 640 21 4.359 9.264 10.090 6.095 157 4 62 569.7 0.0299 640 21 4.359 6.095 10.090 9.264 158 4 62 570.3 0.0324 640 20 4.396 6.089 20.215 4.633 159 4 62 569.7 0.0299 656 21 4.413 6.095 9.264 10.090 160 4 62 569.7 0.0299 656 21 4.413 10.090 9.264 6.095 161 4 62 569.7 0.0299 704 21 4.572 9.264 6.095 10.090 162 4 62 569.7 0.0299 704 21 4.572 10.090 6.095 9.264 163 4 62 550.2 0.0190 912 25 4.635 7.382 3.687 20.215 164 4 62 570.3 0.0166 896 30 4.837 20.215 4.633 6.089 165 4 62 570.3 0.0324 864 20 5.108 4.633 6.089 20.215 166 4 62 570.3 0.0324 864 20 5.108 20.215 6.089 4.633 167 4 62 570.3 0.0324 896 20 5.201 6.089 4.633 20.215 168 2 38 443.8 0.1365 390 19 5.253 3.687 20.215 5.954 169 4 62 582.4 0.0671 656 19 5.874 5.217 11.064 10.090 170 4 62 582.4 0.0671 672 19 5.946 5.217 10.090 11.064 171 2 38 443.8 0.1365 510 19 6.008 3.687 5.954 20.215 172 4 62 582.4 0.0671 752 19 6.290 11.064 5.217 10.090 173 4 62 582.4 0.0671 752 19 6.290 10.090 5.217 11.064 174 4 62 569.6 0.0633 640 25 6.391 4.633 12.187 10.090 175 4 62 569.6 0.0633 640 25 6.391 10.090 12.187 4.633 176 4 62 569.6 0.0633 672 25 6.549 12.187 10.090 4.633 177 4 62 569.6 0.0633 768 25 7.001 12.187 4.633 10.090 178 4 62 561.6 0.1800 992 18 10.261 3.495 6.231 25.787 179 4 62 561.6 0.1800 1040 18 10.506 6.231 3.495 25.787 [Pair 1/179] vol=137.1 ų, spg=58, dims= 3.688 3.687 10.082: 1 WP choices. WP #1: spg=58, count=2, dof=4, n_wps=4, wyckoff=[['4g'], ['2c'], ['4g'], ['2a']] [Pair 2/179] vol=137.1 ų, spg=139, dims= 3.687 10.085: 2 WP choices. WP #1: spg=139, count=1, dof=1, n_wps=4, wyckoff=[['4e'], ['2b'], ['4d'], ['2a']] ID 1-4: * 12 3 139 I4/mmm 7.08 4e 2b 4d 2a , vol=137.1 ų 0.974, -7.270, 0.010, 0.001 4.033, 0.998, 0.025, -0.1, 13.6s [best-energy-ok] ID 2-5: * 12 3 139 I4/mmm 7.08 4e 2b 4d 2a , vol=137.1 ų 0.974, -7.270, 0.011, 0.071 4.024, 0.998, 0.025, -0.1, 2.4s [best-energy-ok] ID 3-8: * 12 3 139 I4/mmm 7.08 4e 2b 4d 2a , vol=137.1 ų 0.974, -7.270, 0.011, 0.071 4.024, 0.998, 0.025, -0.1, 2.3s ID 4-9: * 12 3 139 I4/mmm 7.08 4e 2b 4d 2a , vol=137.1 ų 0.974, -7.270, 0.010, 0.001 4.033, 0.998, 0.025, -0.1, 2.4s Metrics: Wr=4.0240, R2=0.9983, Chi2=0.0248, score=-0.1171, accepted=True, E=-7.2702, dE=0.0000 Final refinement results: Wr=4.0240, R2=0.9983, Chi2=0.0248 Best structure saved to 0510/cifs/Match_B2CCo2Pr_139.cif Accepted solution: spg=139, Wr=4.0240, R2=0.9983, Chi2=0.0248, score=-0.1171, E=-7.2702, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 4 structures have been explored WP #2: spg=139, count=1, dof=1, n_wps=4, wyckoff=[['4d'], ['2b'], ['4e'], ['2a']] ID 5-4: * 12 3 139 I4/mmm 7.08 4d 2b 4e 2a , vol=137.1 ų 0.645, -7.178, 0.069, 0.018 ID 6-9: * 12 3 139 I4/mmm 7.08 4d 2b 4e 2a , vol=137.1 ų 0.645, -7.178, 0.069, 0.018 Accepted solution: spg=139, Wr=4.0240, R2=0.9983, Chi2=0.0248, score=-0.1171, E=-7.2702, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 6 structures have been explored [Pair 3/179] vol=137.1 ų, spg=136, dims= 3.687 10.085: 2 WP choices. WP #1: spg=136, count=2, dof=1, n_wps=4, wyckoff=[['4d'], ['2a'], ['4f'], ['2b']] WP #2: spg=136, count=2, dof=1, n_wps=4, wyckoff=[['4f'], ['2a'], ['4d'], ['2b']] [Pair 4/179] vol=137.1 ų, spg=58, dims= 10.082 3.687 3.688: 1 WP choices. WP #1: spg=58, count=2, dof=4, n_wps=4, wyckoff=[['4g'], ['2c'], ['4g'], ['2a']] ID 7-3: * 12 7 58 Pnnm 7.08 4g 2c 4g 2a , vol=137.1 ų 0.662, -5.830, 0.235, 0.073 ID 8-4: * 12 7 58 Pnnm 7.08 4g 2c 4g 2a , vol=137.1 ų 0.964, -5.736, 0.161, 0.058 6.033, 0.996, 0.056, -0.9, 12.6s ID 9-5: * 12 7 58 Pnnm 7.08 4g 2c 4g 2a , vol=137.1 ų 0.964, -5.735, 0.161, 0.066 12.090, 0.985, 0.224, -3.4, 22.0s ID 10-8: * 12 7 58 Pnnm 7.08 4g 2c 4g 2a , vol=137.1 ų 0.964, -5.736, 0.163, 0.031 16.578, 0.971, 0.421, -5.3, 21.2s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution found and structure budget reached (10/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 56.7s 2) Structure inference: 2m 53.3s Total: 15m 50.0s Best solution: spg=139, Wr=4.0240, R2=0.9983, Chi2=0.0248, score=-0.1171, E=-7.2702, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: -0.1171