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B2Co2Dy_139
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2Co2Dy
Crystal Systemtetragonal
Input SG139
Solved SG139
R20.9988
Chi20.022
Rwp/Wr3.4087
Statusaccepted
Valid Structures10
Candidates45
Total Time5m 25.1s
Search Details
Phase 1 SGs71
Phase 2 Pairs25
Refined Structures5
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 37/71: spg=164 | Found 50 cell(s): vol=169.2–1493.2 ų Phase 1 — rank 38/71: spg=163 | Found 50 cell(s): vol=169.2–1493.2 ų Phase 1 — rank 39/71: spg=162 | Found 50 cell(s): vol=169.2–1493.2 ų Phase 1 — rank 40/71: spg=159 | Found 50 cell(s): vol=169.2–1493.2 ų Phase 1 — rank 41/71: spg=157 | Found 50 cell(s): vol=169.2–1493.2 ų Phase 1 — rank 42/71: spg=156 | Found 50 cell(s): vol=169.2–1493.2 ų Phase 1 — rank 43/71: spg=150 | Found 50 cell(s): vol=169.2–1493.2 ų Phase 1 — rank 44/71: spg=149 | Found 50 cell(s): vol=169.2–1493.2 ų Phase 1 — rank 45/71: spg=147 | Found 50 cell(s): vol=169.2–1493.2 ų Phase 1 — rank 46/71: spg=143 | Found 50 cell(s): vol=169.2–1493.2 ų Phase 1 — rank 47/71: spg=154 | Found 39 cell(s): vol=302.9–1493.2 ų Phase 1 — rank 48/71: spg=153 | Found 39 cell(s): vol=302.9–1493.2 ų Phase 1 — rank 49/71: spg=152 | Found 39 cell(s): vol=302.9–1493.2 ų Phase 1 — rank 50/71: spg=151 | Found 39 cell(s): vol=302.9–1493.2 ų Phase 1 — rank 51/71: spg=145 | Found 39 cell(s): vol=302.9–1493.2 ų Phase 1 — rank 52/71: spg=144 | Found 39 cell(s): vol=302.9–1493.2 ų Phase 1 — rank 53/71: spg=139 | Found 21 cell(s): vol=118.4–1354.3 ų Phase 1 — rank 54/71: spg=121 | Found 21 cell(s): vol=118.4–1354.3 ų Phase 1 — rank 55/71: spg=119 | Found 21 cell(s): vol=118.4–1354.3 ų Phase 1 — rank 56/71: spg=107 | Found 21 cell(s): vol=118.4–1354.3 ų Phase 1 — rank 57/71: spg=97 | Found 21 cell(s): vol=118.4–1354.3 ų Phase 1 — rank 58/71: spg=87 | Found 21 cell(s): vol=118.4–1354.3 ų Phase 1 — rank 59/71: spg=82 | Found 21 cell(s): vol=118.4–1354.3 ų Phase 1 — rank 60/71: spg=79 | Found 21 cell(s): vol=118.4–1354.3 ų Phase 1 — rank 61/71: spg=98 | Found 17 cell(s): vol=118.4–1354.3 ų Phase 1 — rank 62/71: spg=80 | Found 17 cell(s): vol=118.4–1354.3 ų Phase 1 — rank 63/71: spg=122 | Found 13 cell(s): vol=118.4–1354.3 ų Phase 1 — rank 64/71: spg=109 | Found 13 cell(s): vol=118.4–1354.3 ų Phase 1 — rank 65/71: spg=142 | Found 6 cell(s): vol=473.9–1354.3 ų Phase 1 — rank 66/71: spg=141 | Found 9 cell(s): vol=334.9–1354.3 ų Phase 1 — rank 67/71: spg=88 | Found 12 cell(s): vol=334.9–1354.3 ų Phase 1 — rank 68/71: spg=110 | Found 8 cell(s): vol=473.9–1354.3 ų Phase 1 — rank 69/71: spg=140 | Found 13 cell(s): vol=473.9–1354.3 ų Phase 1 — rank 70/71: spg=120 | Found 13 cell(s): vol=473.9–1354.3 ų Phase 1 — rank 71/71: spg=108 | Found 13 cell(s): vol=473.9–1354.3 ų Phase 2: ranked 25 (cell, SPG) pair(s) from 71 seed SPG candidates. Volume range: 118.4–948.8 ų | Total candidates: 45 Phase 2 strategy: globally rank every (cell, SPG) pair by a balanced score combining relative estimated trials and relative volume (trial_weight=0.65, volume_weight=0.35), then break ties by (fewer estimated trials, smaller volume, fewer candidates), then (symmetry, SG prediction rank, missing, chi2). Pair WPs SPG Volume(ų) Chi2 EstTrials Missing BalScore Dims -------------------------------------------------------------------------------------------------------- 1 7 139 118.4 0.0001 54 1 0.008 3.550 9.391 2 3 107 118.4 0.0001 117 1 0.012 3.550 9.391 3 1 160 366.5 0.0002 20 4 0.025 13.282 2.399 4 1 147 169.2 0.0001 38 17 0.036 5.423 6.641 5 1 176 338.3 0.0001 70 21 0.057 7.668 6.643 6 1 176 338.3 0.0004 50 21 0.099 5.422 13.287 7 2 139 473.9 0.0016 30 11 0.115 5.022 18.791 8 1 176 366.4 0.0003 130 14 0.116 13.282 2.398 9 1 141 473.9 0.0016 46 11 0.142 5.022 18.791 10 1 140 473.9 0.0016 51 11 0.150 5.022 18.791 11 1 122 473.9 0.0016 61 11 0.164 5.022 18.791 12 1 142 948.8 0.0017 64 7 0.201 7.101 18.818 13 2 164 426.4 0.0005 144 23 0.216 13.287 2.789 14 2 141 948.8 0.0008 236 13 0.381 7.101 18.818 15 2 164 507.8 0.0015 192 26 0.445 9.395 6.643 16 2 164 507.0 0.0015 420 22 0.603 5.423 19.905 17 1 142 894.0 0.0417 56 9 0.733 10.048 8.855 18 2 164 453.7 0.0127 216 30 1.123 7.669 8.908 19 1 142 922.6 0.0670 76 12 1.195 18.722 2.632 20 2 141 908.4 0.0309 158 15 1.392 11.231 7.202 21 2 141 894.0 0.0404 160 16 1.595 10.048 8.855 22 2 141 922.6 0.0670 164 12 1.756 18.722 2.632 23 2 164 486.2 0.1175 160 18 1.906 15.342 2.385 24 2 164 507.4 0.0902 236 30 2.717 7.671 9.956 25 2 164 482.5 0.0911 400 21 2.917 5.465 18.651 [Pair 1/25] vol=118.4 ų, spg=139, dims= 3.550 9.391: 7 WP choices. WP #1: spg=139, count=3, dof=2, n_wps=3, wyckoff=[['4e'], ['4e'], ['2b']] ID 1-5: * 10 4 139 I4/mmm 8.47 4e 4e 2b , vol=118.4 ų 0.607, -4.752, 0.288, 0.088 ID 2-13: * 10 4 139 I4/mmm 8.47 4e 4e 2b , vol=118.4 ų 0.607, -4.752, 0.285, 0.084 ID 3-14: * 10 4 139 I4/mmm 8.47 4e 4e 2b , vol=118.4 ų 0.607, -4.752, 0.286, 0.059 WP #2: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['4e'], ['4c'], ['2a']] WP #3: spg=139, count=1, dof=1, n_wps=3, wyckoff=[['4c'], ['4e'], ['2a']] WP #4: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['4e'], ['4d'], ['2b']] ID 4-3: * 10 3 139 I4/mmm 8.47 4e 4d 2b , vol=118.4 ų 0.974, -6.999, 0.001, 0.041 3.409, 0.999, 0.022, 0.1, 10.1s [best-energy-ok] ID 5-4: * 10 3 139 I4/mmm 8.47 4e 4d 2b , vol=118.4 ų 0.974, -6.999, 0.001, 0.041 3.409, 0.999, 0.022, 0.1, 2.4s ID 6-6: * 10 3 139 I4/mmm 8.47 4e 4d 2b , vol=118.4 ų 0.974, -6.998, 0.004, 0.071 3.410, 0.999, 0.022, 0.1, 2.3s ID 7-7: * 10 3 139 I4/mmm 8.47 4e 4d 2b , vol=118.4 ų 0.974, -6.998, 0.004, 0.071 3.410, 0.999, 0.022, 0.1, 2.2s ID 8-10: * 10 3 139 I4/mmm 8.47 4e 4d 2b , vol=118.4 ų 0.953, -1.142, 0.125, 0.099 10.001, 0.990, 0.189, -2.6, 9.2s Metrics: Wr=3.4087, R2=0.9988, Chi2=0.0220, score=0.1303, accepted=True, E=-6.9986, dE=0.0000 Final refinement results: Wr=3.4087, R2=0.9988, Chi2=0.0220 Best structure saved to 0510/cifs/Match_B2Co2Dy_139.cif Accepted solution: spg=139, Wr=3.4087, R2=0.9988, Chi2=0.0220, score=0.1303, E=-6.9986, dE=0.0000, Good fit found for spg=139, but skipping early stop because only 8 structures have been explored WP #5: spg=139, count=2, dof=1, n_wps=3, wyckoff=[['4d'], ['4e'], ['2b']] ID 9-3: * 10 3 139 I4/mmm 8.47 4d 4e 2b , vol=118.4 ų 0.698, -6.763, 0.022, 0.084 ID 10-4: * 10 3 139 I4/mmm 8.47 4d 4e 2b , vol=118.4 ų 0.698, -6.763, 0.022, 0.084 Early stop triggered after 10 local / 10 global structures; terminating current WP search. Accepted solution: spg=139, Wr=3.4087, R2=0.9988, Chi2=0.0220, score=0.1303, E=-6.9986, dE=0.0000, Good fit found early: spg=139, R2=0.9988, Chi2=0.0220, dE_global=0.0000. Stopping search after pair 1/25 and 5 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 3m 39.3s 2) Structure inference: 1m 45.8s Total: 5m 25.1s Best solution: spg=139, Wr=3.4087, R2=0.9988, Chi2=0.0220, score=0.1303, E=-6.9986, dE=0.0000, Return best result in spg=139. Best inferred-SG score observed: 0.1303