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B2CrTa2_127
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2CrTa2
Crystal Systemtetragonal
Input SG127
Solved SG127
R20.9992
Chi20.0224
Rwp/Wr2.8472
Statusaccepted
Valid Structures10
Candidates222
Total Time29m 30.3s
Search Details
Phase 1 SGs160
Phase 2 Pairs98
Refined Structures10
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
44 1 31 228.7 0.0003 110 27 0.118 5.929 5.930 6.505 45 1 26 228.7 0.0003 110 27 0.118 5.929 5.930 6.505 46 3 57 228.7 0.0003 130 27 0.128 5.929 5.930 6.505 47 1 137 457.3 0.0003 70 21 0.130 8.387 6.502 48 1 64 914.9 0.0003 130 7 0.135 11.857 6.505 11.860 49 3 55 228.7 0.0003 150 27 0.138 5.929 5.930 6.505 50 1 135 457.3 0.0003 80 21 0.139 8.387 6.502 51 1 64 914.9 0.0003 140 7 0.140 11.857 11.860 6.505 52 2 60 457.4 0.0001 200 20 0.144 5.930 6.504 11.857 53 1 64 914.9 0.0003 150 7 0.145 6.505 11.857 11.860 54 2 63 457.3 0.0002 172 20 0.150 6.503 11.857 5.930 55 1 26 228.7 0.0003 160 30 0.150 3.253 11.857 5.930 56 1 26 228.7 0.0003 160 30 0.150 3.253 5.930 11.857 57 2 60 457.4 0.0001 220 20 0.151 6.504 11.857 5.930 58 3 57 228.7 0.0003 166 30 0.152 3.253 11.857 5.930 59 2 25 228.7 0.0003 188 27 0.154 5.929 6.505 5.930 60 2 25 228.7 0.0003 200 27 0.159 5.929 5.930 6.505 61 2 25 228.7 0.0003 188 30 0.162 11.857 5.930 3.253 62 2 63 457.2 0.0004 144 14 0.166 8.387 8.380 6.505 63 5 62 228.7 0.0003 222 27 0.167 5.929 6.505 5.930 64 2 25 228.7 0.0003 212 30 0.172 3.253 11.857 5.930 65 3 55 228.7 0.0003 240 30 0.183 11.857 5.930 3.253 66 3 55 228.7 0.0003 240 30 0.183 5.930 11.857 3.253 67 2 60 457.2 0.0004 208 12 0.183 8.387 8.380 6.505 68 4 64 457.3 0.0002 280 20 0.191 6.503 11.857 5.930 69 2 25 228.7 0.0003 284 30 0.199 3.253 5.930 11.857 70 5 62 457.4 0.0001 700 20 0.269 5.930 6.504 11.857 71 5 62 457.4 0.0001 700 20 0.269 11.857 6.504 5.930 72 5 62 457.4 0.0001 730 20 0.275 11.857 5.930 6.504 73 2 63 456.8 0.0040 92 10 0.279 20.536 5.304 4.194 74 5 62 457.2 0.0004 640 12 0.322 6.505 8.387 8.380 75 5 62 457.2 0.0004 700 12 0.336 8.387 6.505 8.380 76 2 63 456.8 0.0036 272 12 0.502 5.304 20.536 4.194 77 2 60 456.8 0.0036 312 12 0.538 5.304 20.536 4.194 78 2 60 456.8 0.0040 252 19 0.624 20.536 5.304 4.194 79 1 61 456.8 0.0097 145 18 0.661 5.304 4.194 20.536 80 1 61 456.8 0.0097 145 18 0.661 20.536 5.304 4.194 81 1 61 456.8 0.0097 145 18 0.661 4.194 20.536 5.304 82 2 60 456.8 0.0084 248 18 0.815 20.536 4.194 5.304 83 2 60 456.8 0.0097 248 16 0.817 5.304 4.194 20.536 84 1 61 460.9 0.0236 145 15 0.867 20.721 4.194 5.304 85 1 61 460.9 0.0236 145 15 0.867 5.304 20.721 4.194 86 1 61 460.9 0.0236 145 15 0.867 4.194 5.304 20.721 87 1 64 914.5 0.0134 135 15 0.940 20.509 5.304 8.407 88 5 62 456.8 0.0040 560 20 0.953 4.194 20.536 5.304 89 2 60 456.8 0.0084 312 20 0.960 4.194 20.536 5.304 90 5 62 456.8 0.0036 1010 12 0.968 4.194 5.304 20.536 91 5 62 456.8 0.0036 1040 12 0.982 20.536 4.194 5.304 92 2 60 460.9 0.0236 252 14 1.107 4.194 5.304 20.721 93 4 64 460.9 0.0327 426 6 1.121 5.304 20.721 4.194 94 1 64 914.5 0.0134 195 15 1.130 5.304 20.509 8.407 95 5 62 456.8 0.0084 560 20 1.287 5.304 20.536 4.194 96 5 62 456.8 0.0040 1040 24 1.416 5.304 4.194 20.536 97 5 62 456.8 0.0080 1010 20 1.697 20.536 5.304 4.194 98 4 63 689.1 0.0233 426 16 1.867 19.595 8.385 4.194 [Pair 1/98] vol=114.3 ų, spg=83, dims= 5.930 3.251: 1 WP choices. WP #1: spg=83, count=1, dof=4, n_wps=4, wyckoff=[['4j'], ['1b', '1a'], ['4j']] [Pair 2/98] vol=114.3 ų, spg=123, dims= 5.930 3.251: 2 WP choices. WP #1: spg=123, count=1, dof=4, n_wps=6, wyckoff=[['2g', '1c', '1b'], ['2g'], ['2h', '2h']] WP #2: spg=123, count=1, dof=4, n_wps=6, wyckoff=[['2h', '2h'], ['2g'], ['2g', '1c', '1b']] [Pair 3/98] vol=114.3 ų, spg=115, dims= 5.930 3.251: 2 WP choices. WP #1: spg=115, count=1, dof=4, n_wps=5, wyckoff=[['2g', '1d', '1c'], ['2g'], ['4k']] WP #2: spg=115, count=1, dof=4, n_wps=5, wyckoff=[['4k'], ['2g'], ['2g', '1d', '1c']] [Pair 4/98] vol=114.3 ų, spg=127, dims= 5.930 3.251: 3 WP choices. WP #1: spg=127, count=12, dof=2, n_wps=3, wyckoff=[['4h'], ['2a'], ['4g']] ID 1-3: * 10 4 127 P4/mbm 12.65 4h 2a 4g , vol=114.3 ų 0.899, -8.630, 0.231, 0.176 22.521, 0.948, 1.403, -7.9, 12.7s [best-energy-ok] ID 2-4: * 10 4 127 P4/mbm 12.65 4h 2a 4g , vol=114.3 ų 0.895, -8.627, 0.217, 0.310 24.796, 0.937, 1.701, -8.9, 4.8s ID 3-5: * 10 4 127 P4/mbm 12.65 4h 2a 4g , vol=114.3 ų 0.902, -8.631, 0.228, 0.058 21.560, 0.952, 1.286, -7.5, 3.8s [best-energy-ok] ID 4-8: * 10 4 127 P4/mbm 12.65 4h 2a 4g , vol=114.3 ų 0.902, -8.631, 0.230, 0.093 19.177, 0.962, 1.018, -6.4, 11.4s [best-energy-ok] ID 5-9: * 10 4 127 P4/mbm 12.65 4h 2a 4g , vol=114.3 ų 0.902, -8.631, 0.228, 0.058 21.560, 0.952, 1.286, -7.5, 3.7s Metrics: Wr=19.1772, R2=0.9621, Chi2=1.0175, score=-6.4312, accepted=False, E=-8.6308, dE=0.0004 Final refinement results: Wr=19.1772, R2=0.9621, Chi2=1.0175 Best structure saved to 0510/cifs/Match_B2CrTa2_127.cif WP #2: spg=127, count=12, dof=2, n_wps=3, wyckoff=[['4g'], ['2a'], ['4h']] ID 6-3: * 10 4 127 P4/mbm 12.65 4g 2a 4h , vol=114.3 ų 0.988, -10.039, 0.000, 0.056 2.848, 0.999, 0.022, 0.4, 1.9s [best-energy-ok] ID 7-4: * 10 4 127 P4/mbm 12.65 4g 2a 4h , vol=114.3 ų 0.988, -10.039, 0.000, 0.081 2.848, 0.999, 0.022, 0.4, 1.7s [best-energy-ok] ID 8-5: * 10 4 127 P4/mbm 12.65 4g 2a 4h , vol=114.3 ų 0.989, -10.039, 0.000, 0.050 2.847, 0.999, 0.022, 0.4, 1.7s [best-energy-ok] ID 9-8: * 10 4 127 P4/mbm 12.65 4g 2a 4h , vol=114.3 ų 0.988, -10.039, 0.000, 0.070 2.847, 0.999, 0.022, 0.4, 1.6s ID 10-9: * 10 4 127 P4/mbm 12.65 4g 2a 4h , vol=114.3 ų 0.989, -10.039, 0.000, 0.050 2.847, 0.999, 0.022, 0.4, 1.8s [best-energy-ok] Metrics: Wr=2.8472, R2=0.9992, Chi2=0.0224, score=0.3554, accepted=True, E=-10.0391, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=2.8472, R2=0.9992, Chi2=0.0224 Best structure saved to 0510/cifs/Match_B2CrTa2_127.cif Accepted solution: spg=127, Wr=2.8472, R2=0.9992, Chi2=0.0224, score=0.3554, E=-10.0391, dE=0.0000, Good fit found early: spg=127, R2=0.9992, Chi2=0.0224, dE_global=0.0000. Stopping search after pair 4/98 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 11m 27.9s 2) Structure inference: 18m 02.4s Total: 29m 30.3s Best solution: spg=127, Wr=2.8472, R2=0.9992, Chi2=0.0224, score=0.3554, E=-10.0391, dE=0.0000, Return best result in spg=127. Best inferred-SG score observed: 0.3554