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B2Co3Sc_191
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2Co3Sc
Crystal Systemhexagonal
Input SG191
Solved SG164
R20.998
Chi20.0314
Rwp/Wr4.2913
Statusaccepted
Valid Structures10
Candidates98
Total Time9m 55.4s
Search Details
Phase 1 SGs71
Phase 2 Pairs65
Refined Structures7
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
28 2 189 185.1 0.0002 80 13 0.348 8.466 2.982 29 1 157 185.1 0.0002 80 13 0.349 4.888 8.945 30 2 174 185.1 0.0002 88 13 0.365 4.888 8.946 31 1 187 246.8 0.0002 58 19 0.410 9.776 2.982 32 2 194 246.8 0.0002 67 17 0.419 4.888 11.927 33 1 174 246.8 0.0002 70 17 0.428 4.888 11.927 34 1 148 555.3 0.0002 64 8 0.432 8.466 8.946 35 1 186 246.8 0.0002 78 17 0.452 4.888 11.927 36 2 166 555.3 0.0002 80 8 0.483 8.466 8.946 37 2 174 185.1 0.0002 176 13 0.516 8.466 2.982 38 1 174 246.8 0.0002 112 19 0.570 9.776 2.982 39 1 159 370.2 0.0002 120 29 0.886 8.466 5.963 40 1 182 226.3 0.0119 22 17 1.163 5.972 7.325 41 2 193 226.3 0.0119 36 15 1.403 5.972 7.325 42 1 187 226.3 0.0119 44 17 1.645 5.972 7.325 43 1 148 572.2 0.0057 60 9 1.695 11.933 4.640 44 2 194 226.3 0.0119 50 17 1.753 5.972 7.325 45 2 166 572.2 0.0057 68 9 1.805 11.933 4.640 46 1 186 226.3 0.0119 57 17 1.872 5.972 7.325 47 1 174 226.3 0.0119 74 17 2.133 5.972 7.325 48 1 155 756.5 0.0036 121 8 2.175 16.937 3.045 49 1 88 914.2 0.0014 168 13 2.390 11.977 6.373 50 1 110 914.2 0.0014 168 13 2.390 11.977 6.373 51 1 175 683.4 0.0033 110 21 2.979 5.963 22.191 52 1 148 571.2 0.0250 68 8 3.091 14.662 3.068 53 2 166 571.2 0.0250 74 8 3.225 14.662 3.068 54 1 155 708.8 0.0227 107 9 4.380 14.631 3.823 55 1 159 348.9 0.0270 168 16 5.384 4.877 16.937 56 1 110 905.0 0.0195 186 10 6.436 13.390 5.047 57 1 175 683.7 0.0079 220 30 7.124 10.332 7.396 58 1 166 1424.7 0.0152 140 13 7.165 14.668 7.646 59 1 175 689.5 0.0266 110 27 7.808 5.775 23.875 60 1 148 1424.7 0.0152 252 13 9.612 14.668 7.646 61 1 88 1041.2 0.0480 180 13 10.996 8.469 14.518 62 1 175 708.8 0.0227 308 29 12.870 14.631 3.823 63 1 175 791.7 0.0340 198 30 13.030 9.779 9.560 64 1 175 706.1 0.0784 198 28 16.628 9.754 8.570 65 1 175 785.0 0.1005 308 27 23.730 14.631 4.234 [Pair 1/65] vol=61.7 ų, spg=191, dims= 4.888 2.982: 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 6.55 2d 3f 1a , vol=61.7 ų 0.688, -7.060, 0.030, 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 6.55 2d 3f 1b , vol=61.7 ų 0.919, -7.379, 0.004, 0.000 4.291, 0.998, 0.031, -0.2, 11.6s [best-energy-ok] Metrics: Wr=4.2913, R2=0.9980, Chi2=0.0314, score=-0.2258, accepted=True, E=-7.3789, dE=0.0000 Final refinement results: Wr=4.2913, R2=0.9980, Chi2=0.0314 Best structure saved to 0510/cifs/Match_B2Co3Sc_191.cif Accepted solution: spg=191, Wr=4.2913, R2=0.9980, Chi2=0.0314, score=-0.2258, E=-7.3789, dE=0.0000, Good fit found for spg=191, but skipping early stop because only 2 structures have been explored [Pair 2/65] vol=61.7 ų, spg=183, dims= 4.888 2.982: 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 6.55 2b 3c 1a , vol=61.7 ų 0.688, -7.060, 0.030, 0.000 ID 4-2: * 6 5 183 P6mm 6.55 2b 3c 1a , vol=61.7 ų 0.688, -7.060, 0.030, 0.000 ID 5-3: * 6 5 183 P6mm 6.55 2b 3c 1a , vol=61.7 ų 0.919, -7.379, 0.004, 0.000 4.291, 0.998, 0.031, -0.2, 2.2s [best-energy-ok] ID 6-6: * 6 5 183 P6mm 6.55 2b 3c 1a , vol=61.7 ų 0.919, -7.379, 0.004, 0.000 4.291, 0.998, 0.031, -0.2, 2.2s Metrics: Wr=4.2913, R2=0.9980, Chi2=0.0314, score=-0.2258, accepted=True, E=-7.3789, dE=0.0000 Final refinement results: Wr=4.2913, R2=0.9980, Chi2=0.0314 Best structure saved to 0510/cifs/Match_B2Co3Sc_183.cif Accepted solution: spg=183, Wr=4.2913, R2=0.9980, Chi2=0.0314, score=-0.2258, E=-7.3789, dE=0.0000, Good fit found for spg=183, but skipping early stop because only 6 structures have been explored [Pair 3/65] vol=61.7 ų, spg=164, dims= 4.888 2.982: 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 7-1: * 6 3 164 P-3m1 6.55 2d 3e 1b , vol=61.7 ų 0.919, -7.379, 0.004, 0.000 4.291, 0.998, 0.031, -0.2, 1.9s [best-energy-ok] Metrics: Wr=4.2913, R2=0.9980, Chi2=0.0314, score=-0.2258, accepted=True, E=-7.3789, dE=0.0000 Final refinement results: Wr=4.2913, R2=0.9980, Chi2=0.0314 Best structure saved to 0510/cifs/Match_B2Co3Sc_164.cif Accepted solution: spg=164, Wr=4.2913, R2=0.9980, Chi2=0.0314, score=-0.2258, E=-7.3789, dE=0.0000, Good fit found for spg=164, but skipping early stop because only 7 structures have been explored [Pair 4/65] vol=61.7 ų, spg=187, dims= 4.888 2.982: 4 WP choices. WP #1: spg=187, count=1, dof=1, n_wps=4, wyckoff=[['1e', '1d'], ['3j'], ['1b']] ID 8-1: * 6 3 187 P-6m2 6.55 1e 1d 3j 1b , vol=61.7 ų 0.906, -6.405, 0.292, 0.048 6.070, 0.996, 0.063, -0.9, 4.8s WP #2: spg=187, count=1, dof=2, n_wps=4, wyckoff=[['2h'], ['2g', '1a'], ['1f']] WP #3: spg=187, count=1, dof=1, n_wps=5, wyckoff=[['1d', '1a'], ['2i', '1c'], ['1b']] WP #4: spg=187, count=5, dof=1, n_wps=5, wyckoff=[['2i'], ['1d', '1c', '1a'], ['1b']] [Pair 5/65] vol=123.4 ų, spg=191, dims= 4.888 5.964: 1 WP choices. WP #1: spg=191, count=1, dof=1, n_wps=4, wyckoff=[['3g', '1b'], ['6l'], ['2c']] [Pair 6/65] vol=61.7 ų, spg=156, dims= 4.888 2.982: 5 WP choices. WP #1: spg=156, count=1, dof=5, n_wps=4, wyckoff=[['1c', '1b'], ['3d'], ['1a']] ID 9-2: * 6 7 156 P3m1 6.55 1c 1b 3d 1a , vol=61.7 ų 0.906, -6.405, 0.292, 0.048 6.070, 0.996, 0.063, -0.9, 4.7s ID 10-3: * 6 7 156 P3m1 6.55 1c 1b 3d 1a , vol=61.7 ų 0.906, -6.405, 0.292, 0.048 5.184, 0.997, 0.046, -0.6, 5.2s 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 07.2s 2) Structure inference: 6m 48.2s Total: 9m 55.4s Best solution: spg=191, Wr=4.2913, R2=0.9980, Chi2=0.0314, score=-0.2258, E=-7.3789, dE=0.0000, Return best result in spg=191. Best inferred-SG score observed: -0.2258