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BaCO3_167
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaCO3
Crystal Systemtrigonal
Input SG167
Solved SG161
R20.9984
Chi20.0195
Rwp/Wr3.871
Statusaccepted
Valid Structures10
Candidates2249
Total Time15m 29.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs826
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
769 2 40 1291.6 0.1077 598 11 4.351 9.121 6.986 20.269 770 2 40 1291.6 0.1077 600 11 4.358 6.986 20.269 9.121 771 2 57 1291.6 0.1077 604 11 4.373 20.269 9.121 6.986 772 6 57 877.8 0.0319 1176 23 4.373 10.732 16.182 5.055 773 6 38 628.0 0.0641 996 22 4.405 6.068 12.114 8.544 774 2 40 1291.6 0.1077 622 11 4.437 6.986 9.121 20.269 775 5 63 1124.6 0.0685 725 16 4.438 5.426 8.576 24.169 776 6 38 877.8 0.0319 1222 23 4.458 5.055 16.182 10.732 777 4 20 776.5 0.0651 830 22 4.497 24.169 7.007 4.585 778 5 63 1291.6 0.1077 663 11 4.581 9.121 6.986 20.269 779 5 63 1291.6 0.1077 685 11 4.657 20.269 6.986 9.121 780 2 179 1393.0 0.0492 480 29 4.679 13.088 9.390 781 7 62 877.8 0.0319 1363 23 4.708 5.055 10.732 16.182 782 6 38 511.3 0.0949 1176 19 4.711 6.986 6.077 12.044 783 5 63 1291.6 0.1077 717 11 4.764 6.986 9.121 20.269 784 6 38 792.0 0.0761 894 20 4.794 17.044 9.193 5.055 785 2 20 944.7 0.0898 576 23 4.801 4.825 28.027 6.986 786 7 62 770.4 0.0272 1422 30 4.805 18.317 6.986 6.020 787 5 63 1291.6 0.1077 745 11 4.856 20.269 9.121 6.986 788 2 40 944.7 0.0898 644 21 4.861 6.986 28.027 4.825 789 6 64 1335.5 0.0350 1256 16 4.868 12.052 24.169 4.585 790 6 38 628.0 0.0641 1220 22 4.876 6.068 8.544 12.114 791 7 62 870.4 0.0524 1877 12 4.938 26.623 3.813 8.574 792 7 62 877.8 0.0319 1503 23 4.944 16.182 5.055 10.732 793 6 64 1124.6 0.0676 1124 13 4.991 8.576 5.426 24.169 794 4 40 776.5 0.0651 1028 22 5.005 4.585 24.169 7.007 795 6 64 1335.5 0.0420 1088 17 5.014 24.169 12.052 4.585 796 6 38 877.8 0.0319 1558 23 5.034 5.055 10.732 16.182 797 6 64 1124.6 0.0692 1166 13 5.128 5.426 8.576 24.169 798 7 62 870.4 0.0302 1877 21 5.155 8.574 3.813 26.623 799 6 64 1349.6 0.0381 1182 18 5.190 5.055 12.756 20.931 800 6 38 776.5 0.0651 1146 22 5.284 4.585 24.169 7.007 801 7 62 828.6 0.0697 1133 20 5.330 6.986 22.884 5.183 802 6 38 792.0 0.0761 1118 20 5.361 17.044 5.055 9.193 803 6 57 828.6 0.0697 1162 20 5.397 5.183 22.884 6.986 804 5 63 1291.6 0.1077 937 11 5.446 6.986 20.269 9.121 805 6 64 1349.6 0.0514 1084 17 5.454 12.756 5.055 20.931 806 5 63 1291.6 0.1077 943 11 5.464 9.121 20.269 6.986 807 6 64 1291.6 0.1077 944 11 5.466 20.269 6.986 9.121 808 6 64 1291.6 0.1077 956 11 5.501 20.269 9.121 6.986 809 6 57 792.0 0.0761 1210 20 5.577 17.044 5.055 9.193 810 6 57 776.5 0.0651 1294 22 5.615 7.007 24.169 4.585 811 6 57 792.0 0.0761 1274 20 5.723 17.044 9.193 5.055 812 6 64 1291.6 0.1077 1054 11 5.776 9.121 6.986 20.269 813 6 64 1291.6 0.1077 1096 11 5.890 6.986 9.121 20.269 814 6 57 828.6 0.0697 1400 20 5.924 22.884 5.183 6.986 815 6 64 1291.6 0.1077 1110 11 5.928 9.121 20.269 6.986 816 6 64 1291.6 0.1077 1140 11 6.007 6.986 20.269 9.121 817 10 63 776.5 0.0651 1482 22 6.009 7.007 24.169 4.585 818 7 62 828.6 0.0697 1581 20 6.296 22.884 6.986 5.183 819 7 62 828.6 0.0697 1581 20 6.296 5.183 6.986 22.884 820 7 62 828.6 0.0697 1609 20 6.351 6.986 5.183 22.884 821 7 62 776.5 0.0651 1659 22 6.358 4.585 7.007 24.169 822 5 63 944.7 0.0898 1138 21 6.462 4.825 28.027 6.986 823 7 62 776.5 0.0651 1743 22 6.516 24.169 4.585 7.007 824 7 62 770.4 0.0972 1422 20 6.578 6.986 6.020 18.317 825 7 62 770.4 0.0972 1422 20 6.578 6.020 6.986 18.317 826 6 38 776.5 0.0651 2098 22 7.149 4.585 7.007 24.169 [Pair 1/826] vol=532.0 ų, spg=167, dims= 5.426 20.867: 2 WP choices. WP #1: spg=167, count=32, dof=1, n_wps=3, wyckoff=[['6b'], ['6a'], ['18e']] ID 1-3: * 30 3 167 R-3c 3.70 6b 6a 18e , vol=532.0 ų 0.983, -7.405, 0.001, 0.068 3.871, 0.998, 0.020, -0.1, 7.7s [best-energy-ok] ID 2-4: * 30 3 167 R-3c 3.70 6b 6a 18e , vol=532.0 ų 0.983, -7.405, 0.001, 0.068 3.871, 0.998, 0.020, -0.1, 2.4s Metrics: Wr=3.8710, R2=0.9984, Chi2=0.0195, score=-0.0546, accepted=True, E=-7.4050, dE=0.0000 Final refinement results: Wr=3.8710, R2=0.9984, Chi2=0.0195 Best structure saved to 0510/cifs/Match_BaCO3_167.cif Accepted solution: spg=167, Wr=3.8710, R2=0.9984, Chi2=0.0195, score=-0.0546, E=-7.4050, dE=0.0000, Good fit found for spg=167, but skipping early stop because only 2 structures have been explored WP #2: spg=167, count=32, dof=1, n_wps=3, wyckoff=[['6a'], ['6b'], ['18e']] ID 3-1: * 30 3 167 R-3c 3.70 6a 6b 18e , vol=532.0 ų 0.981, -4.583, 0.054, 0.159 23.917, 0.941, 0.745, -8.3, 27.7s ID 4-5: * 30 3 167 R-3c 3.70 6a 6b 18e , vol=532.0 ų 0.981, -4.583, 0.054, 0.159 23.917, 0.941, 0.745, -8.3, 27.6s Accepted solution: spg=167, Wr=3.8710, R2=0.9984, Chi2=0.0195, score=-0.0546, E=-7.4050, dE=0.0000, Good fit found for spg=167, but skipping early stop because only 4 structures have been explored [Pair 2/826] vol=532.0 ų, spg=161, dims= 5.426 20.867: 1 WP choices. WP #1: spg=161, count=77, dof=5, n_wps=3, wyckoff=[['6a'], ['6a'], ['18b']] ID 5-1: * 30 7 161 R3c 3.70 6a 6a 18b , vol=532.0 ų 0.940, -7.303, 0.011, 0.091 51.534, 0.725, 3.457, -20.2, 1.3s ID 6-2: * 30 7 161 R3c 3.70 6a 6a 18b , vol=532.0 ų 0.981, -4.584, 0.054, 0.092 27.188, 0.923, 0.962, -9.7, 21.8s ID 7-3: * 30 7 161 R3c 3.70 6a 6a 18b , vol=532.0 ų 0.940, -7.303, 0.009, 0.092 51.523, 0.725, 3.455, -20.2, 1.1s ID 8-4: * 30 7 161 R3c 3.70 6a 6a 18b , vol=532.0 ų 0.942, -7.304, 0.010, 0.040 52.668, 0.713, 3.611, -20.7, 1.0s ID 9-5: * 30 7 161 R3c 3.70 6a 6a 18b , vol=532.0 ų 0.983, -7.405, 0.001, 0.068 3.871, 0.998, 0.020, -0.1, 2.1s [best-energy-ok] ID 10-6: * 30 7 161 R3c 3.70 6a 6a 18b , vol=532.0 ų 0.944, -7.303, 0.009, 0.044 53.899, 0.699, 3.782, -21.3, 5.6s Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.8710, R2=0.9984, Chi2=0.0195, score=-0.0546, accepted=True, E=-7.4050, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.8710, R2=0.9984, Chi2=0.0195 Best structure saved to 0510/cifs/Match_BaCO3_161.cif Accepted solution: spg=161, Wr=3.8710, R2=0.9984, Chi2=0.0195, score=-0.0546, E=-7.4050, dE=0.0000, Good fit found early: spg=161, R2=0.9984, Chi2=0.0195, dE_global=0.0000. Stopping search after pair 2/826 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 16.0s 2) Structure inference: 3m 13.0s Total: 15m 29.0s Best solution: spg=167, Wr=3.8710, R2=0.9984, Chi2=0.0195, score=-0.0546, E=-7.4050, dE=0.0000, Return best result in spg=167. Best inferred-SG score observed: -0.0546