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B4Ca_127
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4Ca
Crystal Systemtetragonal
Input SG127
Solved SG127
R20.9972
Chi20.038
Rwp/Wr4.8291
Statusaccepted
Valid Structures10
Candidates98
Total Time15m 58.0s
Search Details
Phase 1 SGs160
Phase 2 Pairs94
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
27 1 62 427.6 0.0398 134 16 0.699 3.582 8.213 14.536 28 1 56 428.2 0.0479 125 15 0.705 14.566 3.582 8.208 29 1 56 428.2 0.0479 125 15 0.705 3.582 14.566 8.208 30 1 36 467.5 0.0866 143 7 0.706 8.213 3.980 14.302 31 2 62 232.7 0.1255 106 16 0.725 3.980 7.118 8.213 32 1 62 428.2 0.0479 122 17 0.739 8.208 14.566 3.582 33 1 56 531.2 0.0384 120 17 0.747 6.405 8.213 10.098 34 1 56 531.2 0.0384 120 17 0.747 8.213 6.405 10.098 35 1 58 531.2 0.0384 124 17 0.759 6.405 8.213 10.098 36 1 58 531.2 0.0384 124 17 0.759 8.213 6.405 10.098 37 1 62 531.2 0.0384 124 17 0.759 6.405 10.098 8.213 38 1 62 531.2 0.0384 124 17 0.759 8.213 10.098 6.405 39 1 58 531.2 0.0384 128 17 0.771 6.405 10.098 8.213 40 1 58 531.2 0.0384 128 17 0.771 10.098 6.405 8.213 41 1 62 531.2 0.0384 128 17 0.771 10.098 8.213 6.405 42 1 58 531.2 0.0384 132 17 0.783 10.098 8.213 6.405 43 1 58 531.2 0.0384 132 17 0.783 8.213 10.098 6.405 44 1 62 531.2 0.0384 132 17 0.783 10.098 6.405 8.213 45 2 62 232.7 0.1198 138 15 0.788 7.118 3.980 8.213 46 1 58 427.6 0.0578 122 17 0.796 3.582 8.213 14.536 47 1 58 427.6 0.0578 122 17 0.796 8.213 3.582 14.536 48 1 62 427.6 0.0438 144 19 0.816 8.213 3.582 14.536 49 1 62 528.7 0.0266 128 27 0.830 5.397 8.213 11.927 50 1 56 467.5 0.0650 125 15 0.833 8.213 3.980 14.302 51 1 56 467.5 0.0650 125 15 0.833 3.980 8.213 14.302 52 1 62 528.7 0.0245 134 28 0.835 8.213 5.397 11.927 53 1 62 467.5 0.0577 122 18 0.854 3.980 14.302 8.213 54 1 36 467.5 0.0717 163 11 0.856 3.980 8.213 14.302 55 1 61 513.4 0.0371 120 25 0.871 7.151 10.023 7.163 56 1 61 513.4 0.0371 120 25 0.871 7.163 7.151 10.023 57 1 61 513.4 0.0371 120 25 0.871 10.023 7.163 7.151 58 1 58 467.5 0.0577 122 19 0.877 8.213 3.980 14.302 59 1 58 467.5 0.0577 122 19 0.877 3.980 8.213 14.302 60 1 61 531.2 0.0345 120 26 0.877 6.405 8.213 10.098 61 1 61 531.2 0.0345 120 26 0.877 10.098 6.405 8.213 62 1 61 531.2 0.0345 120 26 0.877 8.213 10.098 6.405 63 1 65 513.9 0.0808 75 22 0.884 7.163 10.033 7.151 64 1 65 513.9 0.0808 75 22 0.884 10.033 7.163 7.151 65 1 61 531.2 0.0346 120 27 0.893 6.405 10.098 8.213 66 1 61 531.2 0.0346 120 27 0.893 10.098 8.213 6.405 67 1 61 531.2 0.0346 120 27 0.893 8.213 6.405 10.098 68 1 84 513.7 0.0363 124 26 0.895 7.163 10.012 69 1 58 428.2 0.0534 144 20 0.906 14.566 8.208 3.582 70 1 58 428.2 0.0534 144 20 0.906 8.208 14.566 3.582 71 1 58 467.5 0.0577 134 19 0.919 3.980 14.302 8.213 72 1 58 467.5 0.0577 134 19 0.919 14.302 3.980 8.213 73 1 62 467.5 0.0656 122 19 0.923 8.213 14.302 3.980 74 1 62 467.5 0.0650 134 18 0.940 14.302 8.213 3.980 75 1 62 467.5 0.0571 144 19 0.949 14.302 3.980 8.213 76 1 58 528.7 0.0799 122 15 0.950 5.397 8.213 11.927 77 1 58 528.7 0.0799 122 15 0.950 8.213 5.397 11.927 78 1 56 531.2 0.0375 120 29 0.956 6.405 10.098 8.213 79 1 56 531.2 0.0375 120 29 0.956 10.098 6.405 8.213 80 1 56 531.2 0.0375 120 29 0.956 10.098 8.213 6.405 81 1 56 531.2 0.0375 120 29 0.956 8.213 10.098 6.405 82 1 58 467.5 0.0571 144 20 0.972 8.213 14.302 3.980 83 1 58 467.5 0.0571 144 20 0.972 14.302 8.213 3.980 84 1 58 528.7 0.0799 128 15 0.973 5.397 11.927 8.213 85 1 58 528.7 0.0799 128 15 0.973 11.927 5.397 8.213 86 1 84 460.6 0.0440 136 28 0.993 10.125 4.493 87 1 58 528.7 0.0799 134 15 0.995 11.927 8.213 5.397 88 1 58 528.7 0.0799 134 15 0.995 8.213 11.927 5.397 89 1 194 1257.8 0.0138 154 25 1.038 14.239 7.163 90 1 119 979.4 0.0647 181 12 1.305 10.130 9.544 91 1 194 1262.3 0.0200 224 22 1.371 8.244 21.447 92 1 130 1027.9 0.0655 220 11 1.423 10.125 10.027 93 1 194 931.3 0.0868 136 18 1.499 16.439 3.979 94 1 119 1173.0 0.1182 233 15 2.287 8.213 17.388 [Pair 1/94] vol=210.4 ų, spg=123, dims= 7.159 4.105: 1 WP choices. WP #1: spg=123, count=1, dof=6, n_wps=9, wyckoff=[['4i', '4i', '2h', '2h', '2e', '1c', '1a'], ['2g', '2g']] [Pair 2/94] vol=210.4 ų, spg=127, dims= 7.159 4.105: 2 WP choices. WP #1: spg=127, count=2, dof=5, n_wps=4, wyckoff=[['8i', '4g', '4e'], ['4h']] ID 1-2: * 20 7 127 P4/mbm 2.63 8i 4g 4e 4h , vol=210.4 ų 0.940, -6.147, 0.001, 0.090 4.833, 0.997, 0.038, -0.4, 10.6s [best-energy-ok] ID 2-8: * 20 7 127 P4/mbm 2.63 8i 4g 4e 4h , vol=210.4 ų 0.942, -6.147, 0.001, 0.053 4.833, 0.997, 0.038, -0.4, 2.1s ID 3-13: * 20 7 127 P4/mbm 2.63 8i 4g 4e 4h , vol=210.4 ų 0.941, -6.147, 0.001, 0.052 4.833, 0.997, 0.038, -0.4, 1.9s [best-energy-ok] ID 4-15: * 20 7 127 P4/mbm 2.63 8i 4g 4e 4h , vol=210.4 ų 0.940, -6.147, 0.000, 0.070 4.833, 0.997, 0.038, -0.4, 2.2s ID 5-17: * 20 7 127 P4/mbm 2.63 8i 4g 4e 4h , vol=210.4 ų 0.942, -6.147, 0.001, 0.075 4.833, 0.997, 0.038, -0.4, 2.1s [best-energy-ok] ID 6-19: * 20 7 127 P4/mbm 2.63 8i 4g 4e 4h , vol=210.4 ų 0.929, -6.144, 0.000, 0.175 4.829, 0.997, 0.038, -0.4, 2.0s [best-energy-ok] ID 7-22: * 20 7 127 P4/mbm 2.63 8i 4g 4e 4h , vol=210.4 ų 0.940, -6.147, 0.001, 0.060 4.833, 0.997, 0.038, -0.4, 1.9s ID 8-27: * 20 7 127 P4/mbm 2.63 8i 4g 4e 4h , vol=210.4 ų 0.941, -6.147, 0.001, 0.036 4.833, 0.997, 0.038, -0.4, 1.8s ID 9-29: * 20 7 127 P4/mbm 2.63 8i 4g 4e 4h , vol=210.4 ų 0.939, -6.147, 0.001, 0.054 4.833, 0.997, 0.038, -0.4, 2.3s ID 10-30: * 20 7 127 P4/mbm 2.63 8i 4g 4e 4h , vol=210.4 ų 0.941, -6.147, 0.001, 0.094 4.833, 0.997, 0.038, -0.4, 1.9s Metrics: Wr=4.8291, R2=0.9972, Chi2=0.0380, score=-0.4434, accepted=True, E=-6.1445, dE=0.0027 Early stop: excellent solution found. Final refinement results: Wr=4.8291, R2=0.9972, Chi2=0.0380 Best structure saved to 0510/cifs/Match_B4Ca_127.cif Accepted solution: spg=127, Wr=4.8291, R2=0.9972, Chi2=0.0380, score=-0.4434, E=-6.1445, dE=0.0027, Good fit found early: spg=127, R2=0.9972, Chi2=0.0380, dE_global=0.0027. Stopping search after pair 2/94 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 33.4s 2) Structure inference: 2m 24.6s Total: 15m 58.0s Best solution: spg=127, Wr=4.8291, R2=0.9972, Chi2=0.0380, score=-0.4434, E=-6.1445, dE=0.0027, Return best result in spg=127. Best inferred-SG score observed: -0.4434