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B2CCo2Tb_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2CCo2Tb
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9984
Chi20.0215
Rwp/Wr3.9103
Statusaccepted
Valid Structures10
Candidates578
Total Time14m 07.7s
Search Details
Phase 1 SGs160
Phase 2 Pairs197
Refined Structures6
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
133 1 61 520.5 0.0336 180 20 3.391 3.549 20.639 7.106 134 4 35 275.1 0.0591 304 14 3.394 3.550 10.287 7.533 135 4 35 267.1 0.0631 240 18 3.432 4.510 10.287 5.757 136 1 59 368.9 0.1051 138 15 3.443 10.287 3.559 10.076 137 2 38 368.9 0.0598 206 16 3.461 10.076 10.287 3.559 138 4 38 267.1 0.0631 252 18 3.517 5.757 10.287 4.510 139 6 40 275.1 0.0606 372 12 3.531 7.533 10.287 3.550 140 4 62 267.1 0.0603 220 25 3.776 4.510 10.287 5.757 141 4 38 275.1 0.0591 388 14 3.834 7.533 3.550 10.287 142 4 62 267.1 0.0631 300 18 3.837 10.287 5.757 4.510 143 15 63 267.1 0.0682 364 14 3.875 10.287 4.510 5.757 144 2 38 368.9 0.0598 262 16 3.903 10.076 3.559 10.287 145 4 62 275.1 0.0502 288 23 3.916 10.287 7.533 3.550 146 1 59 368.9 0.1051 180 15 3.932 3.559 10.287 10.076 147 4 62 267.1 0.0631 316 18 3.938 10.287 4.510 5.757 148 4 62 267.1 0.0631 316 18 3.938 5.757 4.510 10.287 149 1 61 534.1 0.0456 144 27 4.010 5.754 10.287 9.023 150 1 61 534.1 0.0456 144 27 4.010 10.287 9.023 5.754 151 1 61 534.1 0.0456 144 27 4.010 9.023 5.754 10.287 152 4 62 267.1 0.0682 220 26 4.041 5.757 10.287 4.510 153 2 38 393.2 0.0393 360 17 4.109 3.794 10.287 10.076 154 4 62 275.1 0.0444 352 23 4.121 7.533 3.550 10.287 155 1 59 367.8 0.1436 156 15 4.141 5.022 20.639 3.549 156 6 40 267.1 0.0682 426 14 4.192 5.757 4.510 10.287 157 1 59 401.8 0.2029 162 10 4.199 6.712 23.842 2.511 158 4 21 368.9 0.0598 304 16 4.204 10.287 3.559 10.076 159 4 38 271.8 0.1558 256 12 4.247 10.068 10.287 2.625 160 4 38 267.1 0.0631 372 18 4.273 5.757 4.510 10.287 161 6 40 267.1 0.0631 390 18 4.375 5.757 10.287 4.510 162 4 62 267.1 0.0603 300 26 4.493 4.510 5.757 10.287 163 4 21 367.8 0.1436 192 15 4.594 20.639 5.022 3.549 164 15 63 275.1 0.0606 646 12 4.653 3.550 10.287 7.533 165 1 61 523.1 0.0866 144 24 4.845 5.385 10.287 9.444 166 1 61 523.1 0.0866 144 24 4.845 5.385 9.444 10.287 167 1 61 523.1 0.0866 144 24 4.845 10.287 5.385 9.444 168 1 61 523.1 0.0866 144 24 4.845 10.287 9.444 5.385 169 1 61 523.1 0.0866 144 24 4.845 9.444 5.385 10.287 170 1 61 523.1 0.0866 144 24 4.845 9.444 10.287 5.385 171 4 35 271.8 0.1558 336 12 4.865 10.287 2.625 10.068 172 2 113 517.3 0.0283 314 30 5.065 7.102 10.256 173 4 35 271.8 0.1558 400 12 5.308 2.625 10.287 10.068 174 1 59 367.8 0.1436 258 15 5.325 5.022 3.549 20.639 175 4 38 271.8 0.1558 416 12 5.413 10.068 2.625 10.287 176 1 59 367.8 0.1436 270 15 5.448 3.549 5.022 20.639 177 15 63 267.1 0.0631 640 18 5.605 4.510 10.287 5.757 178 4 62 520.5 0.0201 640 24 5.684 7.106 20.639 3.549 179 2 38 367.8 0.1436 390 15 6.548 3.549 20.639 5.022 180 4 62 520.5 0.0219 848 24 6.765 20.639 7.106 3.549 181 4 62 520.5 0.0219 848 24 6.765 3.549 7.106 20.639 182 4 62 534.2 0.0300 624 26 6.927 10.287 11.513 4.510 183 4 62 520.5 0.0336 640 24 6.976 3.549 20.639 7.106 184 4 62 534.2 0.0300 640 26 7.015 11.513 10.287 4.510 185 2 38 401.8 0.2029 454 10 7.030 2.511 23.842 6.712 186 4 62 520.5 0.0201 912 26 7.051 7.106 3.549 20.639 187 4 62 520.5 0.0209 912 26 7.162 20.639 3.549 7.106 188 2 38 367.8 0.1436 510 15 7.487 3.549 5.022 20.639 189 4 62 534.1 0.0556 608 21 7.901 5.754 10.287 9.023 190 2 38 401.8 0.2029 590 10 8.014 2.511 6.712 23.842 191 4 62 534.1 0.0556 688 21 8.405 10.287 5.754 9.023 192 4 62 523.1 0.0866 608 24 9.956 5.385 10.287 9.444 193 4 62 523.1 0.0866 608 24 9.956 9.444 10.287 5.385 194 4 62 523.1 0.0866 624 24 10.086 5.385 9.444 10.287 195 4 62 523.1 0.0866 624 24 10.086 10.287 9.444 5.385 196 4 62 523.1 0.0866 688 24 10.591 10.287 5.385 9.444 197 4 62 523.1 0.0866 688 24 10.591 9.444 5.385 10.287 [Pair 1/197] vol=129.5 ų, spg=58, dims= 3.551 3.549 10.280: 1 WP choices. WP #1: spg=58, count=2, dof=4, n_wps=4, wyckoff=[['4g'], ['2c'], ['4g'], ['2a']] [Pair 2/197] vol=129.5 ų, spg=139, dims= 3.549 10.283: 2 WP choices. WP #1: spg=139, count=1, dof=1, n_wps=4, wyckoff=[['4e'], ['2b'], ['4d'], ['2a']] ID 1-3: * 12 3 139 I4/mmm 7.96 4e 2b 4d 2a , vol=129.5 ų 0.962, -6.329, 0.187, 0.080 4.144, 0.998, 0.024, -0.2, 12.6s [best-energy-ok] ID 2-4: * 12 3 139 I4/mmm 7.96 4e 2b 4d 2a , vol=129.5 ų 0.973, -7.354, 0.004, 0.005 3.910, 0.998, 0.021, -0.1, 1.8s [best-energy-ok] ID 3-5: * 12 3 139 I4/mmm 7.96 4e 2b 4d 2a , vol=129.5 ų 0.973, -7.354, 0.003, 0.076 3.910, 0.998, 0.021, -0.1, 2.0s ID 4-8: * 12 3 139 I4/mmm 7.96 4e 2b 4d 2a , vol=129.5 ų 0.973, -7.354, 0.003, 0.076 3.910, 0.998, 0.021, -0.1, 2.2s ID 5-9: * 12 3 139 I4/mmm 7.96 4e 2b 4d 2a , vol=129.5 ų 0.973, -7.354, 0.004, 0.005 3.910, 0.998, 0.021, -0.1, 2.0s ID 6-10: * 12 3 139 I4/mmm 7.96 4e 2b 4d 2a , vol=129.5 ų 0.962, -6.329, 0.187, 0.080 4.144, 0.998, 0.024, -0.2, 3.0s Metrics: Wr=3.9103, R2=0.9984, Chi2=0.0215, score=-0.0708, accepted=True, E=-7.3536, dE=0.0000 Final refinement results: Wr=3.9103, R2=0.9984, Chi2=0.0215 Best structure saved to 0510/cifs/Match_B2CCo2Tb_139.cif Accepted solution: spg=139, Wr=3.9103, R2=0.9984, Chi2=0.0215, score=-0.0708, E=-7.3536, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 6 structures have been explored WP #2: spg=139, count=1, dof=1, n_wps=4, wyckoff=[['4d'], ['2b'], ['4e'], ['2a']] ID 7-3: * 12 3 139 I4/mmm 7.96 4d 2b 4e 2a , vol=129.5 ų 0.606, -7.181, 0.083, 0.468 ID 8-4: * 12 3 139 I4/mmm 7.96 4d 2b 4e 2a , vol=129.5 ų 0.605, -7.183, 0.086, 0.047 ID 9-9: * 12 3 139 I4/mmm 7.96 4d 2b 4e 2a , vol=129.5 ų 0.605, -7.183, 0.086, 0.047 ID 10-10: * 12 3 139 I4/mmm 7.96 4d 2b 4e 2a , vol=129.5 ų 0.606, -7.181, 0.083, 0.468 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=139, Wr=3.9103, R2=0.9984, Chi2=0.0215, score=-0.0708, E=-7.3536, dE=0.0000, Good fit found early: spg=139, R2=0.9984, Chi2=0.0215, dE_global=0.0000. Stopping search after pair 2/197 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 12m 28.0s 2) Structure inference: 1m 39.7s Total: 14m 07.7s Best solution: spg=139, Wr=3.9103, R2=0.9984, Chi2=0.0215, score=-0.0708, E=-7.3536, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: -0.0708