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B2Co3Tb_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2Co3Tb
Crystal Systemhexagonal
Input SG191
Solved SG164
R20.9985
Chi20.0236
Rwp/Wr3.7637
Statusaccepted
Valid Structures10
Candidates577
Total Time9m 08.1s
Search Details
Phase 1 SGs160
Phase 2 Pairs262
Refined Structures9
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
213 2 65 394.0 0.0021 190 3 1.071 25.991 5.011 3.025 214 11 63 263.1 0.0005 347 9 1.076 8.680 6.049 5.011 215 6 62 263.1 0.0005 356 9 1.090 5.011 8.680 6.049 216 6 62 263.1 0.0005 356 9 1.090 6.049 8.680 5.011 217 1 159 394.6 0.0003 128 27 1.123 8.679 6.049 218 1 59 394.0 0.0021 210 3 1.126 3.025 25.991 5.011 219 2 65 394.0 0.0021 218 3 1.148 3.025 25.991 5.011 220 11 63 263.1 0.0005 397 9 1.151 5.011 8.680 6.049 221 6 62 263.1 0.0005 400 9 1.155 5.011 6.049 8.680 222 6 62 263.1 0.0005 400 9 1.155 8.680 6.049 5.011 223 2 38 394.6 0.0005 382 6 1.156 8.682 3.025 15.023 224 11 63 263.1 0.0005 403 9 1.159 6.049 8.680 5.011 225 2 65 394.0 0.0021 230 3 1.179 5.011 25.991 3.025 226 2 38 394.6 0.0005 402 6 1.186 3.025 8.682 15.023 227 6 62 263.1 0.0005 422 9 1.186 8.680 5.011 6.049 228 6 62 263.1 0.0005 422 9 1.186 6.049 5.011 8.680 229 2 38 394.0 0.0021 233 3 1.186 25.991 5.011 3.025 230 2 38 394.0 0.0021 257 3 1.246 25.991 3.025 5.011 231 1 181 171.6 0.0960 10 11 1.287 8.682 2.629 232 1 181 197.3 0.0584 11 14 1.326 8.678 3.025 233 2 38 394.0 0.0021 313 3 1.375 5.011 25.991 3.025 234 1 59 394.0 0.0021 318 3 1.386 5.011 3.025 25.991 235 1 59 394.0 0.0021 330 3 1.412 3.025 5.011 25.991 236 2 38 394.0 0.0021 345 3 1.444 3.025 25.991 5.011 237 2 38 394.0 0.0021 577 3 1.867 5.011 3.025 25.991 238 2 38 394.0 0.0021 585 3 1.880 3.025 5.011 25.991 239 1 182 275.1 0.0360 26 20 2.347 6.049 8.680 240 1 187 171.6 0.0960 40 11 2.574 8.682 2.629 241 1 157 171.6 0.0960 48 11 2.819 8.682 2.629 242 3 191 171.6 0.0960 48 11 2.819 8.682 2.629 243 1 152 171.6 0.0960 52 11 2.935 8.682 2.629 244 1 152 197.3 0.0584 54 14 2.939 8.678 3.025 245 2 193 275.1 0.0360 42 20 2.983 6.049 8.680 246 1 187 275.1 0.0360 52 20 3.320 6.049 8.680 247 1 175 854.5 0.0007 396 22 3.462 18.059 3.025 248 2 194 275.1 0.0360 58 20 3.506 6.049 8.680 249 2 189 171.6 0.0960 80 11 3.640 8.682 2.629 250 1 186 275.1 0.0360 66 20 3.740 6.049 8.680 251 1 159 393.6 0.0140 194 13 4.295 5.010 18.105 252 1 174 275.1 0.0360 88 20 4.318 6.049 8.680 253 2 174 171.6 0.0960 176 11 5.399 8.682 2.629 254 1 110 1088.0 0.0112 186 11 5.918 7.916 17.363 255 1 155 806.4 0.0424 128 9 6.569 17.363 3.088 256 1 155 857.6 0.0614 95 10 7.101 8.680 13.144 257 1 155 872.5 0.0521 117 15 8.973 15.037 4.456 258 1 175 862.5 0.0072 374 24 9.056 17.363 3.303 259 1 110 1144.6 0.0958 192 10 13.930 13.580 6.207 260 1 88 1144.6 0.1071 192 13 16.433 13.580 6.207 261 1 175 849.4 0.0614 198 28 16.562 9.897 10.013 262 1 175 838.0 0.0442 440 17 16.947 20.049 2.407 [Pair 1/262] vol=65.8 ų, spg=191, dims= 5.010 3.025: 2 WP choices. WP #1: spg=191, count=4, dof=0, n_wps=3, wyckoff=[['2d'], ['3f'], ['1a']] ID 1-1: * 6 2 191 P6/mmm 9.02 2d 3f 1a , vol=65.8 ų 0.601, -6.640, 0.016, 0.000 WP #2: spg=191, count=22, dof=0, n_wps=3, wyckoff=[['2d'], ['3f'], ['1b']] ID 2-1: * 6 2 191 P6/mmm 9.02 2d 3f 1b , vol=65.8 ų 0.978, -7.034, 0.001, 0.000 4.309, 0.998, 0.031, -0.2, 14.0s [best-energy-ok] Metrics: Wr=4.3092, R2=0.9981, Chi2=0.0310, score=-0.2328, accepted=True, E=-7.0343, dE=0.0000 Final refinement results: Wr=4.3092, R2=0.9981, Chi2=0.0310 Best structure saved to 0510/cifs/Match_B2Co3Tb_191.cif Accepted solution: spg=191, Wr=4.3092, R2=0.9981, Chi2=0.0310, score=-0.2328, E=-7.0343, dE=0.0000, Good fit found for spg=191, but skipping early stop because only 2 structures have been explored [Pair 2/262] vol=65.8 ų, spg=183, dims= 5.010 3.025: 1 WP choices. WP #1: spg=183, count=1, dof=3, n_wps=3, wyckoff=[['2b'], ['3c'], ['1a']] ID 3-1: * 6 5 183 P6mm 9.02 2b 3c 1a , vol=65.8 ų 0.978, -7.034, 0.001, 0.099 4.251, 0.998, 0.030, -0.2, 2.1s [best-energy-ok] ID 4-2: * 6 5 183 P6mm 9.02 2b 3c 1a , vol=65.8 ų 0.978, -7.034, 0.001, 0.087 4.259, 0.998, 0.030, -0.2, 2.1s ID 5-3: * 6 5 183 P6mm 9.02 2b 3c 1a , vol=65.8 ų 0.978, -7.034, 0.001, 0.083 4.316, 0.998, 0.031, -0.2, 2.1s ID 6-4: * 6 5 183 P6mm 9.02 2b 3c 1a , vol=65.8 ų 0.978, -7.034, 0.001, 0.099 4.303, 0.998, 0.031, -0.2, 2.1s ID 7-6: * 6 5 183 P6mm 9.02 2b 3c 1a , vol=65.8 ų 0.978, -7.034, 0.001, 0.083 4.285, 0.998, 0.031, -0.2, 2.2s ID 8-7: * 6 5 183 P6mm 9.02 2b 3c 1a , vol=65.8 ų 0.978, -7.034, 0.001, 0.087 4.281, 0.998, 0.031, -0.2, 2.1s ID 9-8: * 6 5 183 P6mm 9.02 2b 3c 1a , vol=65.8 ų 0.978, -7.034, 0.001, 0.099 4.445, 0.998, 0.033, -0.3, 1.8s Metrics: Wr=4.2507, R2=0.9981, Chi2=0.0302, score=-0.2091, accepted=True, E=-7.0341, dE=0.0002 Final refinement results: Wr=4.2507, R2=0.9981, Chi2=0.0302 Best structure saved to 0510/cifs/Match_B2Co3Tb_183.cif Accepted solution: spg=183, Wr=4.2507, R2=0.9981, Chi2=0.0302, score=-0.2091, E=-7.0341, dE=0.0002, Good fit found for spg=183, but skipping early stop because only 9 structures have been explored [Pair 3/262] vol=65.8 ų, spg=164, dims= 5.010 3.025: 2 WP choices. WP #1: spg=164, count=9, dof=2, n_wps=4, wyckoff=[['2d'], ['2d', '1a'], ['1b']] WP #2: spg=164, count=5, dof=1, n_wps=3, wyckoff=[['2d'], ['3e'], ['1b']] ID 10-1: * 6 3 164 P-3m1 9.02 2d 3e 1b , vol=65.8 ų 0.978, -7.034, 0.001, 0.069 3.764, 0.999, 0.024, -0.0, 2.3s [best-energy-ok] Early stop triggered after 10 local / 10 global structures; terminating current WP search. Metrics: Wr=3.7637, R2=0.9985, Chi2=0.0236, score=-0.0124, accepted=True, E=-7.0342, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.7637, R2=0.9985, Chi2=0.0236 Best structure saved to 0510/cifs/Match_B2Co3Tb_164.cif Accepted solution: spg=164, Wr=3.7637, R2=0.9985, Chi2=0.0236, score=-0.0124, E=-7.0342, dE=0.0001, Good fit found early: spg=164, R2=0.9985, Chi2=0.0236, dE_global=0.0001. Stopping search after pair 3/262 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 35.5s 2) Structure inference: 1m 32.6s Total: 9m 08.1s Best solution: spg=164, Wr=3.7637, R2=0.9985, Chi2=0.0236, score=-0.0124, E=-7.0342, dE=0.0001, Return best result in spg=164. Best inferred-SG score observed: -0.0124