Back to search page
As12BaRu4_204
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
FormulaAs12BaRu4
Crystal Systemcubic
Input SG204
Solved SG204
R20.9988
Chi20.0156
Rwp/Wr3.3696
Statusaccepted
Valid Structures10
Candidates143
Total Time31m 51.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs137
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
81 1 83 420.8 0.0340 96 17 0.779 12.246 2.806 82 1 59 621.8 0.0104 131 22 0.779 8.648 7.064 10.179 83 1 59 621.8 0.0104 134 22 0.788 7.064 8.648 10.179 84 1 25 472.0 0.0320 100 16 0.799 9.974 7.737 6.117 85 1 162 848.2 0.0097 117 20 0.799 9.995 9.805 86 1 25 472.0 0.0320 105 16 0.818 9.974 6.117 7.737 87 1 25 414.5 0.0388 113 15 0.833 8.648 4.800 9.986 88 1 25 420.4 0.0402 160 10 0.840 2.806 12.233 12.246 89 1 25 414.5 0.0388 116 15 0.844 4.800 9.986 8.648 90 1 25 337.2 0.0931 131 8 0.861 4.624 6.129 11.900 91 1 25 472.0 0.0320 119 16 0.871 7.737 6.117 9.974 92 1 59 559.4 0.0554 106 10 0.896 25.881 8.654 2.497 93 1 162 1059.0 0.0054 193 24 0.991 7.063 24.515 94 1 25 447.2 0.0650 104 15 1.021 9.322 17.318 2.770 95 1 59 551.7 0.0496 108 15 1.037 12.223 12.237 3.688 96 1 59 623.6 0.0347 104 19 1.048 17.431 6.540 5.471 97 1 59 623.6 0.0347 107 19 1.063 17.431 5.471 6.540 98 1 86 753.7 0.0227 144 17 1.086 17.281 2.524 99 1 59 559.4 0.0554 157 10 1.090 8.654 25.881 2.497 100 1 85 753.7 0.0227 146 17 1.093 17.281 2.524 101 1 59 523.6 0.0333 96 30 1.130 16.414 8.648 3.688 102 1 25 459.1 0.0559 98 22 1.133 12.233 5.873 6.389 103 1 59 551.7 0.0496 135 15 1.159 12.223 3.688 12.237 104 1 59 653.8 0.0393 105 20 1.162 15.749 7.588 5.471 105 1 25 459.1 0.0559 105 22 1.173 6.389 12.233 5.873 106 1 59 523.6 0.0722 111 15 1.190 16.414 3.688 8.648 107 1 59 653.8 0.0393 111 20 1.194 15.749 5.471 7.588 108 1 59 623.6 0.0347 137 19 1.203 6.540 17.431 5.471 109 1 59 692.2 0.0266 140 21 1.208 12.213 4.624 12.258 110 1 59 623.6 0.0347 143 19 1.229 5.471 17.431 6.540 111 1 25 447.2 0.0650 153 15 1.238 2.770 17.318 9.322 112 1 59 523.6 0.0333 120 30 1.264 8.648 16.414 3.688 113 1 59 551.7 0.0496 162 15 1.270 3.688 12.223 12.237 114 1 59 689.3 0.0454 112 19 1.273 17.228 6.541 6.117 115 1 59 689.3 0.0454 112 19 1.273 17.228 6.117 6.541 116 1 59 653.8 0.0393 129 20 1.288 7.588 15.749 5.471 117 1 59 692.2 0.0266 164 21 1.307 4.624 12.213 12.258 118 1 162 942.6 0.0216 137 22 1.312 17.311 3.632 119 1 59 653.8 0.0393 141 20 1.346 5.471 15.749 7.588 120 1 59 623.6 0.0347 173 19 1.352 6.540 5.471 17.431 121 1 25 459.1 0.0559 140 22 1.355 6.389 5.873 12.233 122 1 59 623.6 0.0347 176 19 1.364 5.471 6.540 17.431 123 1 59 523.6 0.0722 150 15 1.383 3.688 16.414 8.648 124 1 25 447.2 0.0650 193 15 1.390 2.770 9.322 17.318 125 1 162 811.6 0.0328 137 21 1.407 17.335 3.119 126 1 59 523.6 0.0722 159 15 1.424 8.648 3.688 16.414 127 1 59 653.8 0.0393 159 20 1.430 7.588 5.471 15.749 128 1 59 689.3 0.0454 145 19 1.448 6.541 17.228 6.117 129 1 59 689.3 0.0454 145 19 1.448 6.117 17.228 6.541 130 1 59 653.8 0.0393 165 20 1.456 5.471 7.588 15.749 131 1 59 523.6 0.0722 174 15 1.489 3.688 8.648 16.414 132 1 59 689.3 0.0454 178 19 1.605 6.541 6.117 17.228 133 1 59 689.3 0.0454 178 19 1.605 6.117 6.541 17.228 134 1 162 1037.8 0.0370 152 30 2.089 8.635 16.073 135 1 162 1073.7 0.0545 151 23 2.175 19.976 3.107 136 1 162 980.9 0.0539 216 23 2.476 6.149 29.957 137 1 162 1068.2 0.0727 137 30 2.635 11.094 10.021 [Pair 1/137] vol=161.8 ų, spg=123, dims= 6.117 4.324: 2 WP choices. WP #1: spg=123, count=1, dof=5, n_wps=8, wyckoff=[['4i', '2h', '2h', '2f', '2e'], ['1c'], ['2g', '2g']] WP #2: spg=123, count=1, dof=3, n_wps=7, wyckoff=[['4n', '4l', '4k'], ['1b'], ['2f', '1c', '1a']] [Pair 2/137] vol=161.8 ų, spg=83, dims= 6.117 4.324: 1 WP choices. WP #1: spg=83, count=1, dof=8, n_wps=5, wyckoff=[['4k', '4j', '4j'], ['1b'], ['4j']] [Pair 3/137] vol=161.8 ų, spg=81, dims= 6.117 4.324: 1 WP choices. WP #1: spg=81, count=2, dof=10, n_wps=7, wyckoff=[['4h', '4h', '2g', '2g'], ['1b'], ['2g', '2g']] [Pair 4/137] vol=647.2 ų, spg=204, dims= 8.650: 1 WP choices. WP #1: spg=204, count=33, dof=2, n_wps=3, wyckoff=[['24g'], ['2a'], ['8c']] ID 1-3: * 34 3 204 Im-3 7.39 24g 2a 8c , vol=647.2 ų 0.986, -6.008, 0.004, 0.048 3.527, 0.999, 0.017, 0.1, 11.3s [best-energy-ok] ID 2-4: * 34 3 204 Im-3 7.39 24g 2a 8c , vol=647.2 ų 0.354, -5.142, 0.255, 0.045 ID 3-5: * 34 3 204 Im-3 7.39 24g 2a 8c , vol=647.2 ų 0.986, -6.008, 0.004, 0.052 3.370, 0.999, 0.016, 0.1, 2.6s [best-energy-ok] ID 4-8: * 34 3 204 Im-3 7.39 24g 2a 8c , vol=647.2 ų 0.329, -5.142, 0.220, 0.051 ID 5-11: * 34 3 204 Im-3 7.39 24g 2a 8c , vol=647.2 ų 0.354, -5.142, 0.255, 0.045 ID 6-13: * 34 3 204 Im-3 7.39 24g 2a 8c , vol=647.2 ų 0.986, -6.008, 0.004, 0.048 3.527, 0.999, 0.017, 0.1, 2.7s ID 7-15: * 34 3 204 Im-3 7.39 24g 2a 8c , vol=647.2 ų 0.986, -6.008, 0.004, 0.052 3.370, 0.999, 0.016, 0.1, 3.2s Metrics: Wr=3.3696, R2=0.9988, Chi2=0.0156, score=0.1473, accepted=True, E=-6.0083, dE=0.0000 Final refinement results: Wr=3.3696, R2=0.9988, Chi2=0.0156 Best structure saved to 0510/cifs/Match_As12BaRu4_204.cif Accepted solution: spg=204, Wr=3.3696, R2=0.9988, Chi2=0.0156, score=0.1473, E=-6.0083, dE=0.0000, Good fit found for spg=204, but skipping early stop because only 7 structures have been explored [Pair 5/137] vol=647.2 ų, spg=229, dims= 8.650: 2 WP choices. WP #1: spg=229, count=12, dof=1, n_wps=4, wyckoff=[['12e', '12d'], ['2a'], ['8c']] ID 8-3: * 34 2 229 Im-3m 7.39 12e 12d 2a 8c , vol=647.2 ų 0.315, -4.897, 0.016, 0.021 ID 9-4: * 34 2 229 Im-3m 7.39 12e 12d 2a 8c , vol=647.2 ų 0.315, -4.897, 0.016, 0.021 ID 10-5: * 34 2 229 Im-3m 7.39 12e 12d 2a 8c , vol=647.2 ų 0.315, -4.897, 0.016, 0.020 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: 11m 05.7s 2) Structure inference: 20m 46.0s Total: 31m 51.7s Best solution: spg=204, Wr=3.3696, R2=0.9988, Chi2=0.0156, score=0.1473, E=-6.0083, dE=0.0000, Return best result in spg=204. Best inferred-SG score observed: 0.1473