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Cr4MgS8_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCr4MgS8
Crystal Systemtrigonal
Input SG166
Solved SG166
R20.9939
Chi20.0827
Rwp/Wr7.6549
Statusaccepted
Valid Structures15
Candidates334
Total Time11m 52.6s
Search Details
Phase 1 SGs157
Phase 2 Pairs183
Refined Structures4
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
118 1 56 1075.3 0.0217 323 6 0.804 2.530 11.824 35.943 119 1 63 1192.6 0.0274 247 6 0.813 2.806 35.943 11.824 120 11 12 439.2 0.0135 699 11 0.820 10.034 7.322 6.853 60.720 121 1 56 946.2 0.0495 290 4 0.840 11.824 35.943 2.226 122 1 56 946.2 0.0495 290 4 0.840 35.943 11.824 2.226 123 1 56 946.2 0.0495 299 4 0.853 2.226 35.943 11.824 124 1 56 946.2 0.0495 299 4 0.853 35.943 2.226 11.824 125 1 56 1192.6 0.0274 290 6 0.881 11.824 35.943 2.806 126 1 56 1192.6 0.0274 290 6 0.881 35.943 11.824 2.806 127 11 12 508.5 0.0122 700 12 0.882 9.679 10.636 6.615 48.300 128 1 56 946.2 0.0495 323 4 0.887 2.226 11.824 35.943 129 1 56 946.2 0.0495 323 4 0.887 11.824 2.226 35.943 130 2 62 839.9 0.0061 424 22 0.889 14.626 8.768 6.550 131 2 8 425.9 0.0354 339 13 0.892 7.672 9.287 7.864 49.480 132 2 8 532.4 0.0181 434 14 0.892 12.625 7.508 7.178 51.480 133 1 56 1192.6 0.0274 299 6 0.895 2.806 35.943 11.824 134 1 56 1192.6 0.0274 299 6 0.895 35.943 2.806 11.824 135 1 36 1075.3 0.0217 403 6 0.898 11.824 35.943 2.530 136 1 36 1075.3 0.0217 403 6 0.898 11.824 2.530 35.943 137 2 62 839.9 0.0061 444 22 0.910 8.768 6.550 14.626 138 1 56 1192.6 0.0274 323 6 0.930 2.806 11.824 35.943 139 1 56 1192.6 0.0274 323 6 0.930 11.824 2.806 35.943 140 2 8 530.0 0.0326 349 12 0.942 8.976 11.955 6.969 45.130 141 2 8 479.1 0.0321 349 14 0.956 7.606 11.232 7.756 46.300 142 1 36 1075.3 0.0217 466 6 0.966 2.530 11.824 35.943 143 1 36 1075.3 0.0217 466 6 0.966 2.530 35.943 11.824 144 2 8 596.1 0.0359 306 12 0.972 6.900 15.382 5.973 70.090 145 1 36 946.2 0.0495 403 4 0.990 11.824 2.226 35.943 146 1 36 946.2 0.0495 403 4 0.990 11.824 35.943 2.226 147 11 12 508.1 0.0154 800 11 0.994 12.723 6.681 7.334 54.590 148 2 62 1075.3 0.0217 514 6 1.014 11.824 35.943 2.530 149 2 62 1075.3 0.0217 514 6 1.014 2.530 35.943 11.824 150 1 55 450.7 0.0714 210 15 1.022 6.104 29.491 2.504 151 1 55 450.7 0.0714 210 15 1.022 29.491 6.104 2.504 152 1 36 1192.6 0.0274 403 6 1.039 11.824 2.806 35.943 153 1 36 1192.6 0.0274 403 6 1.039 11.824 35.943 2.806 154 1 36 946.2 0.0495 466 4 1.065 2.226 35.943 11.824 155 1 36 946.2 0.0495 466 4 1.065 2.226 11.824 35.943 156 11 12 460.7 0.0278 699 10 1.071 10.331 7.940 6.389 61.520 157 1 36 1192.6 0.0274 466 6 1.117 2.806 35.943 11.824 158 1 36 1192.6 0.0274 466 6 1.117 2.806 11.824 35.943 159 2 62 946.2 0.0495 514 4 1.118 2.226 35.943 11.824 160 2 62 946.2 0.0495 514 4 1.118 11.824 35.943 2.226 161 1 74 1198.0 0.0317 141 20 1.130 6.330 7.896 23.967 162 1 74 1198.0 0.0317 141 20 1.130 7.896 6.330 23.967 163 2 62 1192.6 0.0274 514 6 1.173 2.806 35.943 11.824 164 2 62 1192.6 0.0274 514 6 1.173 11.824 35.943 2.806 165 11 12 532.4 0.0181 813 14 1.221 12.625 7.508 7.178 51.480 166 2 62 1075.3 0.0217 754 6 1.228 35.943 11.824 2.530 167 2 62 1075.3 0.0217 754 6 1.228 2.530 11.824 35.943 168 11 12 425.9 0.0354 649 13 1.234 7.672 9.287 7.864 49.480 169 2 62 1075.3 0.0217 844 6 1.299 11.824 2.530 35.943 170 2 62 1075.3 0.0217 844 6 1.299 35.943 2.530 11.824 171 1 25 292.1 0.0919 221 30 1.300 5.910 2.748 17.985 172 11 12 530.0 0.0326 675 12 1.310 8.976 11.955 6.969 45.130 173 11 12 479.1 0.0321 675 14 1.329 7.606 11.232 7.756 46.300 174 2 62 946.2 0.0495 754 4 1.354 2.226 11.824 35.943 175 2 62 946.2 0.0495 754 4 1.354 35.943 11.824 2.226 176 11 12 596.1 0.0359 613 12 1.375 6.900 15.382 5.973 70.090 177 2 62 1192.6 0.0274 754 6 1.421 2.806 11.824 35.943 178 2 62 1192.6 0.0274 754 6 1.421 35.943 11.824 2.806 179 2 62 946.2 0.0495 844 4 1.433 35.943 2.226 11.824 180 2 62 946.2 0.0495 844 4 1.433 11.824 2.226 35.943 181 2 62 1192.6 0.0274 844 6 1.503 35.943 2.806 11.824 182 2 62 1192.6 0.0274 844 6 1.503 11.824 2.806 35.943 183 1 85 1102.4 0.0318 260 27 1.702 7.005 22.464 [Pair 1/183] vol=723.4 ų, spg=166, dims= 6.825 17.933: 2 WP choices. WP #1: spg=166, count=1, dof=3, n_wps=5, wyckoff=[['9d', '3a'], ['3b'], ['18h', '6c']] ID 1-1: * 39 5 166 R-3m 3.37 9d 3a 3b 18h 6c , vol=723.4 ų 0.537, -5.891, 0.054, 0.092 ID 2-4: * 39 5 166 R-3m 3.37 9d 3a 3b 18h 6c , vol=723.4 ų 0.479, -5.337, 0.045, 0.050 ID 3-6: * 39 5 166 R-3m 3.37 9d 3a 3b 18h 6c , vol=723.4 ų 0.941, -6.333, 0.004, 0.088 7.655, 0.994, 0.083, -1.6, 10.9s [best-energy-ok] ID 4-9: * 39 5 166 R-3m 3.37 9d 3a 3b 18h 6c , vol=723.4 ų 0.413, -5.183, 0.027, 0.089 ID 5-14: * 39 5 166 R-3m 3.37 9d 3a 3b 18h 6c , vol=723.4 ų 0.501, -5.171, 0.094, 0.267 ID 6-15: * 39 5 166 R-3m 3.37 9d 3a 3b 18h 6c , vol=723.4 ų 0.634, -5.296, 0.033, 0.110 ID 7-20: * 39 5 166 R-3m 3.37 9d 3a 3b 18h 6c , vol=723.4 ų 0.494, -5.436, 0.052, 0.071 ID 8-21: * 39 5 166 R-3m 3.37 9d 3a 3b 18h 6c , vol=723.4 ų 0.495, -5.435, 0.049, 0.341 ID 9-23: * 39 5 166 R-3m 3.37 9d 3a 3b 18h 6c , vol=723.4 ų 0.827, -5.752, 0.004, 0.075 64.991, 0.564, 5.961, -26.3, 1.2s ID 10-28: * 39 5 166 R-3m 3.37 9d 3a 3b 18h 6c , vol=723.4 ų 0.941, -6.333, 0.002, 0.065 7.681, 0.994, 0.083, -1.6, 3.4s ID 11-30: * 39 5 166 R-3m 3.37 9d 3a 3b 18h 6c , vol=723.4 ų 0.537, -5.891, 0.054, 0.071 ID 12-31: * 39 5 166 R-3m 3.37 9d 3a 3b 18h 6c , vol=723.4 ų 0.494, -5.436, 0.052, 0.071 ID 13-33: * 39 5 166 R-3m 3.37 9d 3a 3b 18h 6c , vol=723.4 ų 0.529, -5.202, 0.059, 0.067 ID 14-37: * 39 5 166 R-3m 3.37 9d 3a 3b 18h 6c , vol=723.4 ų 0.827, -5.748, 0.006, 0.376 65.429, 0.558, 6.041, -26.5, 1.3s ID 15-39: * 39 5 166 R-3m 3.37 9d 3a 3b 18h 6c , vol=723.4 ų 0.538, -5.891, 0.056, 0.051 Metrics: Wr=7.6549, R2=0.9939, Chi2=0.0827, score=-1.5876, accepted=True, E=-6.3326, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=7.6549, R2=0.9939, Chi2=0.0827 Best structure saved to 0510/cifs/Match_Cr4MgS8_166.cif Accepted solution: spg=166, Wr=7.6549, R2=0.9939, Chi2=0.0827, score=-1.5876, E=-6.3326, dE=0.0001, Good fit found early: spg=166, R2=0.9939, Chi2=0.0827, dE_global=0.0001. Stopping search after pair 1/183 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 18.9s 2) Structure inference: 2m 33.6s Total: 11m 52.6s Best solution: spg=166, Wr=7.6549, R2=0.9939, Chi2=0.0827, score=-1.5876, E=-6.3326, dE=0.0001, Return best result in spg=166. Best inferred-SG score observed: -1.5876