Back to search page
Ru2Si3_116
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaRu2Si3
Crystal Systemtetragonal
Input SG116
Solved SG116
R20.999
Chi20.021
Rwp/Wr3.1549
Statusaccepted
Valid Structures18
Candidates133
Total Time19m 20.5s
Search Details
Phase 1 SGs160
Phase 2 Pairs106
Refined Structures15
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
47 1 61 528.9 0.0592 125 20 0.861 6.975 4.820 15.731 48 1 60 528.9 0.0610 112 22 0.864 15.731 6.975 4.820 49 1 63 561.6 0.0673 137 16 0.880 7.277 25.218 3.061 50 1 31 291.2 0.0903 180 20 0.908 7.147 16.879 2.414 51 1 20 593.7 0.0750 156 13 0.915 23.158 5.861 4.374 52 1 60 658.0 0.0300 154 29 0.972 6.992 19.490 4.829 53 1 141 1194.7 0.0912 118 8 0.979 7.931 18.992 54 1 20 561.6 0.0673 172 16 0.986 25.218 7.277 3.061 55 1 39 528.9 0.0796 138 19 0.994 15.731 6.975 4.820 56 2 27 249.9 0.1527 187 18 1.007 7.147 16.843 2.076 57 1 39 528.9 0.0796 142 19 1.009 15.731 4.820 6.975 58 2 62 593.7 0.0327 241 21 1.024 4.374 23.158 5.861 59 1 31 291.2 0.0903 230 20 1.027 2.414 16.879 7.147 60 1 63 516.2 0.1210 103 20 1.028 4.829 15.202 7.032 61 1 60 561.6 0.0673 190 16 1.037 7.277 25.218 3.061 62 1 63 949.6 0.0416 158 17 1.043 4.829 6.992 28.127 63 1 39 669.4 0.0486 166 22 1.080 19.626 7.105 4.800 64 5 62 311.6 0.0396 466 20 1.087 13.393 2.076 11.208 65 1 39 669.4 0.0486 172 22 1.099 19.626 4.800 7.105 66 1 63 1139.2 0.0300 342 9 1.100 15.897 29.335 2.443 67 1 20 516.2 0.1210 123 20 1.124 4.829 15.202 7.032 68 2 62 615.8 0.0362 525 10 1.133 33.685 7.147 2.558 69 1 36 615.8 0.0792 400 7 1.153 2.558 33.685 7.147 70 1 36 593.7 0.0754 270 12 1.162 5.861 23.158 4.374 71 1 60 516.2 0.1210 134 20 1.173 4.829 15.202 7.032 72 1 63 1111.0 0.0527 157 16 1.202 8.217 4.829 28.000 73 1 63 1108.7 0.0352 188 19 1.213 4.152 11.208 23.825 74 1 63 949.6 0.0649 150 17 1.215 6.992 4.829 28.127 75 1 36 561.6 0.0673 280 16 1.258 7.277 25.218 3.061 76 1 63 1111.0 0.0412 173 20 1.270 4.829 8.217 28.000 77 2 62 615.8 0.0391 570 11 1.271 33.685 2.558 7.147 78 2 62 615.8 0.0398 570 11 1.280 7.147 2.558 33.685 79 2 62 593.7 0.0287 403 22 1.284 4.374 5.861 23.158 80 1 122 1194.7 0.0912 153 11 1.287 7.931 18.992 81 2 62 528.9 0.0610 215 27 1.321 4.820 15.731 6.975 82 1 63 1032.4 0.0609 153 20 1.347 15.202 4.829 14.064 83 2 62 593.7 0.0294 412 24 1.367 23.158 4.374 5.861 84 2 62 615.8 0.0549 525 11 1.397 2.558 7.147 33.685 85 2 62 658.0 0.0374 352 24 1.464 4.829 6.992 19.490 86 2 62 516.2 0.0514 301 29 1.492 4.829 7.032 15.202 87 2 62 523.4 0.0457 491 19 1.494 30.827 3.553 4.779 88 2 62 658.0 0.0374 370 24 1.501 6.992 4.829 19.490 89 1 36 516.2 0.1210 220 20 1.503 4.829 15.202 7.032 90 1 63 1123.3 0.0453 206 22 1.516 25.218 7.277 6.121 91 2 62 561.6 0.0673 427 16 1.554 3.061 7.277 25.218 92 2 62 528.9 0.0592 296 28 1.558 15.731 6.975 4.820 93 1 63 1032.4 0.0609 197 21 1.565 4.829 15.202 14.064 94 1 63 1095.4 0.0516 206 22 1.576 22.401 9.751 5.015 95 2 62 561.6 0.0673 463 16 1.618 25.218 3.061 7.277 96 1 63 1104.2 0.0527 230 23 1.723 4.152 19.335 13.755 97 1 63 1123.3 0.0447 278 22 1.751 7.277 25.218 6.121 98 1 63 948.3 0.1148 206 17 1.787 28.289 6.935 4.834 99 1 63 1162.6 0.0474 338 18 1.828 4.829 33.685 7.147 100 2 62 516.2 0.1210 328 20 1.835 7.032 4.829 15.202 101 1 63 1108.7 0.0559 274 21 1.847 11.208 23.825 4.152 102 2 62 523.4 0.0859 570 16 1.911 7.147 2.174 33.685 103 2 62 523.4 0.0873 570 16 1.924 33.685 2.174 7.147 104 1 63 1111.0 0.0674 287 21 2.040 4.829 28.000 8.217 105 1 63 948.3 0.1001 294 19 2.130 6.935 28.289 4.834 106 1 63 1235.2 0.0875 343 19 2.488 5.131 33.685 7.147 [Pair 1/106] vol=281.1 ų, spg=129, dims= 5.608 8.938: 1 WP choices. WP #1: spg=129, count=1, dof=4, n_wps=3, wyckoff=[['8j'], ['8i', '4d']] ID 1-8: * 20 6 129 P4/nmm 6.77 8j 8i 4d , vol=281.1 ų 0.539, -6.276, 0.208, 0.063 ID 2-18: * 20 6 129 P4/nmm 6.77 8j 8i 4d , vol=281.1 ų 0.437, -6.423, 0.243, 0.091 ID 3-26: * 20 6 129 P4/nmm 6.77 8j 8i 4d , vol=281.1 ų 0.535, -6.276, 0.207, 0.059 [Pair 2/106] vol=281.1 ų, spg=116, dims= 5.608 8.938: 1 WP choices. WP #1: spg=116, count=1, dof=5, n_wps=5, wyckoff=[['4i', '2c', '2b'], ['8j', '4f']] ID 4-2: * 20 7 116 P-4c2 6.77 4i 2c 2b 8j 4f , vol=281.1 ų 0.959, -7.098, 0.114, 0.051 5.953, 0.996, 0.075, -0.9, 10.3s [best-energy-ok] ID 5-3: * 20 7 116 P-4c2 6.77 4i 2c 2b 8j 4f , vol=281.1 ų 0.761, -7.111, 0.131, 0.053 74.798, 0.426, 11.783, -31.6, 1.8s ID 6-4: * 20 7 116 P-4c2 6.77 4i 2c 2b 8j 4f , vol=281.1 ų 0.761, -7.111, 0.132, 0.058 74.797, 0.426, 11.782, -31.6, 1.8s ID 7-6: * 20 7 116 P-4c2 6.77 4i 2c 2b 8j 4f , vol=281.1 ų 0.988, -7.572, 0.002, 0.044 3.155, 0.999, 0.021, 0.2, 2.8s [best-energy-ok] ID 8-8: * 20 7 116 P-4c2 6.77 4i 2c 2b 8j 4f , vol=281.1 ų 0.988, -7.571, 0.002, 0.098 3.157, 0.999, 0.021, 0.2, 2.7s ID 9-9: * 20 7 116 P-4c2 6.77 4i 2c 2b 8j 4f , vol=281.1 ų 0.781, -7.124, 0.129, 0.049 72.829, 0.456, 11.170, -30.7, 3.9s ID 10-11: * 20 7 116 P-4c2 6.77 4i 2c 2b 8j 4f , vol=281.1 ų 0.988, -7.572, 0.003, 0.079 3.155, 0.999, 0.021, 0.2, 3.1s ID 11-13: * 20 7 116 P-4c2 6.77 4i 2c 2b 8j 4f , vol=281.1 ų 0.988, -7.572, 0.002, 0.093 3.155, 0.999, 0.021, 0.2, 2.6s ID 12-14: * 20 7 116 P-4c2 6.77 4i 2c 2b 8j 4f , vol=281.1 ų 0.988, -7.571, 0.003, 0.074 3.155, 0.999, 0.021, 0.2, 2.7s ID 13-15: * 20 7 116 P-4c2 6.77 4i 2c 2b 8j 4f , vol=281.1 ų 0.988, -7.572, 0.003, 0.058 3.158, 0.999, 0.021, 0.2, 2.6s ID 14-18: * 20 7 116 P-4c2 6.77 4i 2c 2b 8j 4f , vol=281.1 ų 0.782, -7.124, 0.130, 0.060 72.291, 0.464, 11.006, -30.4, 6.1s ID 15-19: * 20 7 116 P-4c2 6.77 4i 2c 2b 8j 4f , vol=281.1 ų 0.988, -7.572, 0.003, 0.079 3.155, 0.999, 0.021, 0.2, 2.9s ID 16-22: * 20 7 116 P-4c2 6.77 4i 2c 2b 8j 4f , vol=281.1 ų 0.988, -7.572, 0.002, 0.093 3.155, 0.999, 0.021, 0.2, 2.9s ID 17-24: * 20 7 116 P-4c2 6.77 4i 2c 2b 8j 4f , vol=281.1 ų 0.987, -7.571, 0.003, 0.083 3.170, 0.999, 0.021, 0.2, 2.6s ID 18-31: * 20 7 116 P-4c2 6.77 4i 2c 2b 8j 4f , vol=281.1 ų 0.988, -7.571, 0.003, 0.075 3.159, 0.999, 0.021, 0.2, 2.8s Metrics: Wr=3.1549, R2=0.9990, Chi2=0.0210, score=0.2323, accepted=True, E=-7.5717, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.1549, R2=0.9990, Chi2=0.0210 Best structure saved to 0510/cifs/Match_Ru2Si3_116.cif Accepted solution: spg=116, Wr=3.1549, R2=0.9990, Chi2=0.0210, score=0.2323, E=-7.5717, dE=0.0000, Good fit found early: spg=116, R2=0.9990, Chi2=0.0210, dE_global=0.0000. Stopping search after pair 2/106 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 54.0s 2) Structure inference: 4m 26.5s Total: 19m 20.5s Best solution: spg=116, Wr=3.1549, R2=0.9990, Chi2=0.0210, score=0.2323, E=-7.5717, dE=0.0000, Return best result in spg=116. Best inferred-SG score observed: 0.2323