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B4Mn3_71
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB4Mn3
Crystal Systemorthorhombic
Input SG71
Solved SG71
R20.9974
Chi20.0548
Rwp/Wr4.7353
Statusaccepted
Valid Structures10
Candidates183
Total Time16m 46.9s
Search Details
Phase 1 SGs160
Phase 2 Pairs170
Refined Structures3
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
114 1 55 478.3 0.0559 196 20 3.061 12.779 7.311 5.120 115 1 55 478.3 0.0559 196 20 3.061 7.311 12.779 5.120 116 1 57 478.3 0.0559 196 20 3.061 12.779 5.120 7.311 117 1 62 478.3 0.0559 198 20 3.077 5.120 7.311 12.779 118 1 62 478.3 0.0559 198 20 3.077 12.779 7.311 5.120 119 1 57 478.3 0.0438 216 23 3.116 8.925 12.779 4.194 120 1 62 478.3 0.0438 216 23 3.116 12.779 4.194 8.925 121 1 55 493.4 0.0356 231 25 3.137 12.611 12.779 3.061 122 1 57 478.3 0.0559 207 20 3.146 7.311 12.779 5.120 123 1 62 452.4 0.0538 216 21 3.152 12.779 4.194 8.442 124 1 62 452.4 0.0538 216 21 3.152 8.442 4.194 12.779 125 1 62 478.3 0.0559 210 20 3.169 12.779 5.120 7.311 126 1 62 478.3 0.0559 210 20 3.169 7.311 5.120 12.779 127 1 57 452.4 0.0538 220 21 3.181 12.779 8.442 4.194 128 1 57 478.3 0.0559 212 20 3.184 12.779 7.311 5.120 129 1 57 454.5 0.0518 169 29 3.213 3.985 12.779 8.925 130 1 62 528.9 0.0256 388 19 3.235 31.054 2.430 7.010 131 1 57 454.5 0.0496 178 29 3.241 12.779 3.985 8.925 132 1 57 528.9 0.0256 391 19 3.249 7.010 31.054 2.430 133 1 55 454.5 0.0518 175 29 3.270 12.779 3.985 8.925 134 1 55 454.5 0.0518 175 29 3.270 3.985 12.779 8.925 135 1 57 455.2 0.0744 266 14 3.298 2.562 23.217 7.653 136 1 55 536.5 0.0571 238 17 3.336 3.235 19.878 8.341 137 1 55 536.5 0.0571 238 17 3.336 19.878 3.235 8.341 138 1 57 536.5 0.0571 239 17 3.343 3.235 19.878 8.341 139 1 55 536.5 0.0315 258 26 3.352 19.878 8.341 3.235 140 1 55 536.5 0.0315 258 26 3.352 8.341 19.878 3.235 141 1 62 455.2 0.0741 278 14 3.365 23.217 7.653 2.562 142 1 55 455.2 0.0745 260 15 3.369 23.217 2.562 7.653 143 1 55 455.2 0.0745 260 15 3.369 2.562 23.217 7.653 144 1 62 528.9 0.0306 388 18 3.386 7.010 2.430 31.054 145 1 62 454.5 0.0495 212 27 3.414 8.925 3.985 12.779 146 1 62 536.5 0.0571 252 17 3.432 19.878 8.341 3.235 147 1 57 528.9 0.0293 415 19 3.530 31.054 7.010 2.430 148 1 57 455.4 0.0483 218 30 3.611 12.779 8.942 3.985 149 1 62 536.5 0.0571 282 17 3.631 8.341 3.235 19.878 150 1 57 455.2 0.0552 327 18 3.651 23.217 7.653 2.562 151 1 57 536.5 0.0315 295 28 3.714 19.878 8.341 3.235 152 1 55 509.7 0.1098 200 16 3.763 8.965 12.779 4.449 153 1 55 509.7 0.1098 200 16 3.763 12.779 8.965 4.449 154 1 55 455.2 0.0762 280 18 3.844 7.653 23.217 2.562 155 1 55 455.2 0.0762 280 18 3.844 23.217 7.653 2.562 156 1 62 536.5 0.0419 282 26 3.930 19.878 3.235 8.341 157 1 62 455.2 0.0738 308 18 3.980 23.217 2.562 7.653 158 1 57 536.5 0.0419 284 29 4.158 8.341 19.878 3.235 159 1 57 455.2 0.0763 311 19 4.158 7.653 23.217 2.562 160 1 62 455.2 0.0936 308 17 4.260 7.653 2.562 23.217 161 1 62 441.0 0.1722 154 22 4.277 4.876 11.970 7.556 162 1 62 507.6 0.1216 192 22 4.458 4.450 8.925 12.779 163 1 62 441.0 0.1722 178 22 4.599 4.876 7.556 11.970 164 1 55 441.0 0.1722 182 22 4.650 7.556 11.970 4.876 165 1 55 441.0 0.1722 182 22 4.650 11.970 7.556 4.876 166 1 62 507.6 0.1216 216 22 4.729 8.925 4.450 12.779 167 1 57 441.0 0.1722 195 22 4.813 7.556 11.970 4.876 168 1 62 441.0 0.1722 196 22 4.825 11.970 4.876 7.556 169 1 62 441.0 0.1722 196 22 4.825 7.556 4.876 11.970 170 1 57 441.0 0.1722 199 22 4.862 11.970 7.556 4.876 [Pair 1/170] vol=112.4 ų, spg=71, dims= 2.958 12.779 2.973: 1 WP choices. WP #1: spg=71, count=1, dof=3, n_wps=4, wyckoff=[['4j', '4i'], ['4j', '2c']] [Pair 2/170] vol=112.4 ų, spg=71, dims= 12.779 2.958 2.973: 1 WP choices. WP #1: spg=71, count=1, dof=3, n_wps=4, wyckoff=[['4j', '4i'], ['4j', '2c']] [Pair 3/170] vol=112.4 ų, spg=44, dims= 12.779 2.958 2.973: 2 WP choices. WP #1: spg=44, count=1, dof=7, n_wps=5, wyckoff=[['4d', '2b', '2a'], ['4d', '2a']] WP #2: spg=44, count=1, dof=7, n_wps=4, wyckoff=[['4d', '4d'], ['4d', '2a']] [Pair 4/170] vol=112.4 ų, spg=71, dims= 2.958 2.973 12.779: 1 WP choices. WP #1: spg=71, count=1, dof=3, n_wps=4, wyckoff=[['4j', '4i'], ['4j', '2c']] ID 1-4: * 14 6 71 Immm 6.15 4j 4i 4j 2c , vol=112.4 ų 0.727, -7.396, 0.006, 0.035 64.312, 0.519, 10.112, -27.0, 9.6s [best-energy-ok] ID 2-5: * 14 6 71 Immm 6.15 4j 4i 4j 2c , vol=112.4 ų 0.952, -8.162, 0.002, 0.072 65.721, 0.497, 10.559, -27.7, 1.5s ID 3-20: * 14 6 71 Immm 6.15 4j 4i 4j 2c , vol=112.4 ų 0.722, -7.400, 0.005, 0.064 ID 4-22: * 14 6 71 Immm 6.15 4j 4i 4j 2c , vol=112.4 ų 0.662, -7.494, 0.193, 0.096 ID 5-23: * 14 6 71 Immm 6.15 4j 4i 4j 2c , vol=112.4 ų 0.663, -7.494, 0.194, 0.097 ID 6-28: * 14 6 71 Immm 6.15 4j 4i 4j 2c , vol=112.4 ų 0.956, -8.162, 0.000, 0.097 4.735, 0.997, 0.055, -0.4, 2.7s [best-energy-ok] ID 7-35: * 14 6 71 Immm 6.15 4j 4i 4j 2c , vol=112.4 ų 0.617, -6.566, 0.300, 0.067 Metrics: Wr=4.7353, R2=0.9974, Chi2=0.0548, score=-0.4090, accepted=True, E=-8.1621, dE=0.0000 Final refinement results: Wr=4.7353, R2=0.9974, Chi2=0.0548 Best structure saved to 0510/cifs/Match_B4Mn3_71.cif Accepted solution: spg=71, Wr=4.7353, R2=0.9974, Chi2=0.0548, score=-0.4090, E=-8.1621, dE=0.0000, Good fit found for spg=71, but skipping early stop because only 7 structures have been explored [Pair 5/170] vol=112.4 ų, spg=44, dims= 2.958 12.779 2.973: 2 WP choices. WP #1: spg=44, count=1, dof=7, n_wps=4, wyckoff=[['4d', '4d'], ['4d', '2a']] ID 8-4: * 14 10 44 Imm2 6.15 4d 4d 4d 2a , vol=112.4 ų 0.466, -6.745, 0.189, 0.075 ID 9-15: * 14 10 44 Imm2 6.15 4d 4d 4d 2a , vol=112.4 ų 0.640, -7.707, 0.170, 0.077 ID 10-20: * 14 10 44 Imm2 6.15 4d 4d 4d 2a , vol=112.4 ų 0.767, -7.356, 0.242, 0.090 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: 14m 21.6s 2) Structure inference: 2m 25.3s Total: 16m 46.9s Best solution: spg=71, Wr=4.7353, R2=0.9974, Chi2=0.0548, score=-0.4090, E=-8.1621, dE=0.0000, Return best result in spg=71. Best inferred-SG score observed: -0.4090