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B2Co3Er_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2Co3Er
Crystal Systemhexagonal
Input SG191
Solved SG183
R20.9987
Chi20.0207
Rwp/Wr3.5649
Statusaccepted
Valid Structures10
Candidates104
Total Time4m 30.9s
Search Details
Phase 1 SGs71
Phase 2 Pairs63
Refined Structures8
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
7 5 156 64.8 0.0002 88 2 0.098 4.970 3.028 8 1 181 194.3 0.0002 13 14 0.144 4.970 9.084 9 1 185 129.6 0.0002 22 13 0.150 4.970 6.056 10 1 150 129.6 0.0002 26 13 0.163 4.970 6.056 11 1 147 129.6 0.0002 26 13 0.163 4.970 6.056 12 1 187 194.3 0.0002 20 14 0.178 4.970 9.084 13 3 191 194.3 0.0002 24 14 0.195 4.970 9.084 14 4 194 129.6 0.0002 38 13 0.196 4.970 6.056 15 3 166 168.2 0.0324 8 0 0.208 8.582 2.637 16 1 157 129.6 0.0002 44 13 0.211 4.970 6.056 17 1 182 259.1 0.0002 24 16 0.243 4.970 12.112 18 2 189 194.3 0.0002 40 14 0.252 4.970 9.084 19 1 152 194.3 0.0002 42 14 0.258 4.970 9.084 20 1 187 194.3 0.0002 40 15 0.264 8.609 3.028 21 1 156 129.6 0.0002 72 13 0.270 4.970 6.056 22 3 191 194.3 0.0002 48 15 0.289 8.609 3.028 23 1 182 259.1 0.0002 30 20 0.309 9.940 3.028 24 1 157 194.3 0.0002 56 15 0.312 8.609 3.028 25 2 193 259.1 0.0002 36 18 0.322 9.940 3.028 26 1 187 259.1 0.0002 48 16 0.344 4.970 12.112 27 2 193 259.1 0.0002 48 16 0.344 4.970 12.112 28 5 164 129.6 0.0002 120 13 0.349 4.970 6.056 29 2 194 259.1 0.0002 42 20 0.365 9.940 3.028 30 2 189 194.3 0.0002 80 15 0.373 8.609 3.028 31 1 157 194.3 0.0002 88 14 0.374 4.970 9.084 32 2 174 194.3 0.0002 88 14 0.374 4.970 9.084 33 1 186 259.1 0.0002 45 20 0.378 9.940 3.028 34 2 160 168.2 0.0324 28 0 0.388 8.582 2.637 35 1 174 259.1 0.0002 72 16 0.421 4.970 12.112 36 2 194 259.1 0.0002 72 16 0.421 4.970 12.112 37 1 187 259.1 0.0002 60 20 0.437 9.940 3.028 38 1 186 259.1 0.0002 84 16 0.455 4.970 12.112 39 1 148 583.0 0.0002 68 10 0.494 8.609 9.084 40 2 174 194.3 0.0002 176 15 0.554 8.609 3.028 41 2 166 583.0 0.0002 86 10 0.556 8.609 9.084 42 1 174 259.1 0.0002 114 20 0.602 9.940 3.028 43 1 181 168.2 0.0324 10 12 0.837 8.582 2.637 44 1 187 168.2 0.0324 40 12 1.674 8.582 2.637 45 1 157 168.2 0.0324 48 12 1.833 8.582 2.637 46 3 191 168.2 0.0324 48 12 1.833 8.582 2.637 47 1 152 168.2 0.0324 52 12 1.908 8.582 2.637 48 2 189 168.2 0.0324 80 12 2.367 8.582 2.637 49 1 187 220.5 0.0444 45 17 2.714 9.910 2.592 50 1 157 220.5 0.0444 52 17 2.917 9.910 2.592 51 3 191 220.5 0.0444 54 17 2.973 9.910 2.592 52 1 155 795.0 0.0081 128 9 3.282 17.230 3.092 53 2 174 168.2 0.0324 176 12 3.511 8.582 2.637 54 2 189 220.5 0.0444 90 17 3.838 9.910 2.592 55 1 155 841.1 0.0164 95 10 4.042 8.582 13.186 56 1 110 1123.8 0.0079 192 9 4.729 13.621 6.057 57 1 166 1496.5 0.0075 140 14 5.581 14.912 7.771 58 2 174 220.5 0.0444 198 17 5.692 9.910 2.592 59 1 166 1498.8 0.0140 187 9 6.772 25.845 2.591 60 1 175 843.4 0.0045 374 22 6.909 17.933 3.028 61 1 148 1496.5 0.0075 252 14 7.488 14.912 7.771 62 1 148 1498.8 0.0140 366 9 9.474 25.845 2.591 63 1 175 839.1 0.0459 198 30 14.764 9.853 9.980 [Pair 1/63] vol=64.8 ų, spg=191, dims= 4.970 3.028: 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 9.37 2d 3f 1a , vol=64.8 ų 0.618, -6.610, 0.045, 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 9.37 2d 3f 1b , vol=64.8 ų 0.980, -7.060, 0.002, 0.000 3.586, 0.999, 0.021, 0.1, 11.9s [best-energy-ok] Metrics: Wr=3.5855, R2=0.9987, Chi2=0.0210, score=0.0596, accepted=True, E=-7.0603, dE=0.0000 Final refinement results: Wr=3.5855, R2=0.9987, Chi2=0.0210 Best structure saved to 0510/cifs/Match_B2Co3Er_191.cif Accepted solution: spg=191, Wr=3.5855, R2=0.9987, Chi2=0.0210, score=0.0596, E=-7.0603, dE=0.0000, Good fit found for spg=191, but skipping early stop because only 2 structures have been explored [Pair 2/63] vol=64.8 ų, spg=183, dims= 4.970 3.028: 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 9.37 2b 3c 1a , vol=64.8 ų 0.980, -7.060, 0.002, 0.097 3.565, 0.999, 0.021, 0.1, 2.1s [best-energy-ok] ID 4-2: * 6 5 183 P6mm 9.37 2b 3c 1a , vol=64.8 ų 0.980, -7.060, 0.002, 0.090 4.182, 0.998, 0.029, -0.2, 2.2s ID 5-3: * 6 5 183 P6mm 9.37 2b 3c 1a , vol=64.8 ų 0.980, -7.060, 0.002, 0.092 3.566, 0.999, 0.021, 0.1, 2.0s ID 6-4: * 6 5 183 P6mm 9.37 2b 3c 1a , vol=64.8 ų 0.980, -7.060, 0.002, 0.076 3.567, 0.999, 0.021, 0.1, 2.0s ID 7-6: * 6 5 183 P6mm 9.37 2b 3c 1a , vol=64.8 ų 0.980, -7.060, 0.002, 0.092 4.183, 0.998, 0.029, -0.2, 1.9s ID 8-7: * 6 5 183 P6mm 9.37 2b 3c 1a , vol=64.8 ų 0.980, -7.060, 0.002, 0.090 3.568, 0.999, 0.021, 0.1, 2.3s ID 9-8: * 6 5 183 P6mm 9.37 2b 3c 1a , vol=64.8 ų 0.980, -7.060, 0.002, 0.097 4.144, 0.998, 0.028, -0.2, 2.2s Metrics: Wr=3.5649, R2=0.9987, Chi2=0.0207, score=0.0679, accepted=True, E=-7.0602, dE=0.0002 Final refinement results: Wr=3.5649, R2=0.9987, Chi2=0.0207 Best structure saved to 0510/cifs/Match_B2Co3Er_183.cif Accepted solution: spg=183, Wr=3.5649, R2=0.9987, Chi2=0.0207, score=0.0679, E=-7.0602, dE=0.0002, Good fit found for spg=183, but skipping early stop because only 9 structures have been explored [Pair 3/63] vol=64.8 ų, spg=164, dims= 4.970 3.028: 2 WP choices. WP #1: spg=164, count=9, dof=2, n_wps=4, wyckoff=[['2d'], ['2d', '1a'], ['1b']] ID 10-1: * 6 4 164 P-3m1 9.37 2d 2d 1a 1b , vol=64.8 ų 0.771, -3.129, 0.280, 0.163 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: 3m 06.5s 2) Structure inference: 1m 24.3s Total: 4m 30.9s Best solution: spg=183, Wr=3.5649, R2=0.9987, Chi2=0.0207, score=0.0679, E=-7.0602, dE=0.0002, Return best result in spg=183. Best inferred-SG score observed: 0.0679