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BCeCo2Si_107
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBCeCo2Si
Crystal Systemtetragonal
Input SG107
Solved SG107
R20.9987
Chi20.0235
Rwp/Wr3.5884
Statusaccepted
Valid Structures44
Candidates20
Total Time26m 06.2s
Search Details
Phase 1 SGs71
Phase 2 Pairs7
Refined Structures27
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 58/71: spg=87 | Found 6 cell(s): vol=134.9–1214.1 ų Phase 1 — rank 59/71: spg=82 | Found 6 cell(s): vol=134.9–1214.1 ų Phase 1 — rank 60/71: spg=79 | Found 6 cell(s): vol=134.9–1214.1 ų Phase 1 — rank 61/71: spg=140 | Found 3 cell(s): vol=539.4–1078.8 ų Phase 1 — rank 62/71: spg=120 | Found 3 cell(s): vol=539.4–1078.8 ų Phase 1 — rank 63/71: spg=108 | Found 3 cell(s): vol=539.4–1078.8 ų Phase 1 — rank 64/71: spg=142 | Found 2 cell(s): vol=539.4–1078.8 ų Phase 1 — rank 65/71: spg=141 | Found 2 cell(s): vol=539.4–1078.8 ų Phase 1 — rank 66/71: spg=122 | Found 2 cell(s): vol=539.4–1078.8 ų Phase 1 — rank 67/71: spg=110 | Found 2 cell(s): vol=539.4–1078.8 ų Phase 1 — rank 68/71: spg=109 | Found 2 cell(s): vol=539.4–1078.8 ų Phase 1 — rank 69/71: spg=98 | Found 2 cell(s): vol=539.4–1078.8 ų Phase 1 — rank 70/71: spg=88 | Found 2 cell(s): vol=539.4–1078.8 ų Phase 1 — rank 71/71: spg=80 | Found 2 cell(s): vol=539.4–1078.8 ų Phase 2: ranked 7 (cell, SPG) pair(s) from 71 seed SPG candidates. Volume range: 134.9–1249.3 ų | Total candidates: 20 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 3 119 134.9 0.0001 27 0 0.005 3.715 9.770 2 2 107 134.9 0.0001 81 0 0.009 3.715 9.770 3 3 193 408.0 0.0713 87 14 0.768 5.641 14.807 4 3 178 1223.7 0.0212 780 28 3.407 16.894 4.951 5 3 178 1161.6 0.0323 660 25 3.424 8.028 20.812 6 3 178 1249.3 0.0386 630 29 4.000 9.748 15.181 7 3 178 1164.8 0.0418 795 28 4.403 16.056 5.217 [Pair 1/7] vol=134.9 ų, spg=119, dims= 3.715 9.770: 3 WP choices. WP #1: spg=119, count=1, dof=1, n_wps=4, wyckoff=[['2d'], ['2c'], ['4e'], ['2b']] ID 1-3: * 10 3 119 I-4m2 7.31 2d 2c 4e 2b , vol=134.9 ų 0.538, -4.441, 0.238, 0.005 ID 2-4: * 10 3 119 I-4m2 7.31 2d 2c 4e 2b , vol=134.9 ų 0.538, -4.441, 0.238, 0.005 ID 3-5: * 10 3 119 I-4m2 7.31 2d 2c 4e 2b , vol=134.9 ų 0.536, -4.441, 0.228, 0.100 ID 4-6: * 10 3 119 I-4m2 7.31 2d 2c 4e 2b , vol=134.9 ų 0.875, -5.892, 0.099, 0.044 18.502, 0.964, 0.624, -6.1, 28.2s [best-energy-ok] ID 5-7: * 10 3 119 I-4m2 7.31 2d 2c 4e 2b , vol=134.9 ų 0.875, -5.892, 0.099, 0.044 18.502, 0.964, 0.624, -6.1, 20.2s [best-energy-ok] ID 6-8: * 10 3 119 I-4m2 7.31 2d 2c 4e 2b , vol=134.9 ų 0.536, -4.441, 0.228, 0.100 Metrics: Wr=18.5022, R2=0.9643, Chi2=0.6239, score=-6.0791, accepted=False, E=-5.8918, dE=0.0000 Final refinement results: Wr=18.5022, R2=0.9643, Chi2=0.6239 Best structure saved to 0510/cifs/Match_BCeCo2Si_119.cif WP #2: spg=119, count=1, dof=1, n_wps=4, wyckoff=[['2d'], ['2b'], ['4e'], ['2c']] ID 7-3: * 10 3 119 I-4m2 7.31 2d 2b 4e 2c , vol=134.9 ų 0.785, -6.783, 0.007, 0.009 66.942, 0.533, 8.167, -27.6, 3.3s [best-energy-ok] ID 8-4: * 10 3 119 I-4m2 7.31 2d 2b 4e 2c , vol=134.9 ų 0.785, -6.783, 0.007, 0.009 66.942, 0.533, 8.167, -27.6, 3.5s ID 9-6: * 10 3 119 I-4m2 7.31 2d 2b 4e 2c , vol=134.9 ų 0.785, -6.783, 0.007, 0.009 66.942, 0.533, 8.167, -27.6, 4.9s ID 10-7: * 10 3 119 I-4m2 7.31 2d 2b 4e 2c , vol=134.9 ų 0.785, -6.783, 0.007, 0.009 66.942, 0.533, 8.167, -27.6, 3.6s Metrics: Wr=66.9416, R2=0.5332, Chi2=8.1670, score=-27.6103, accepted=False, E=-6.7827, dE=0.0000 WP #3: spg=119, count=1, dof=1, n_wps=4, wyckoff=[['2b'], ['2d'], ['4e'], ['2c']] ID 11-6: * 10 3 119 I-4m2 7.31 2b 2d 4e 2c , vol=134.9 ų 0.830, -5.197, 0.240, 0.046 21.771, 0.951, 0.864, -7.5, 23.9s ID 12-7: * 10 3 119 I-4m2 7.31 2b 2d 4e 2c , vol=134.9 ų 0.830, -5.197, 0.240, 0.046 21.771, 0.951, 0.864, -7.5, 23.3s [Pair 2/7] vol=134.9 ų, spg=107, dims= 3.715 9.770: 2 WP choices. WP #1: spg=107, count=1, dof=5, n_wps=5, wyckoff=[['2a'], ['2a'], ['2a', '2a'], ['2a']] ID 13-2: * 10 7 107 I4mm 7.31 2a 2a 2a 2a 2a , vol=134.9 ų 0.571, -5.184, 0.245, 0.090 ID 14-15: * 10 7 107 I4mm 7.31 2a 2a 2a 2a 2a , vol=134.9 ų 0.543, -5.928, 0.139, 0.081 ID 15-26: * 10 7 107 I4mm 7.31 2a 2a 2a 2a 2a , vol=134.9 ų 0.580, -5.841, 0.206, 0.076 ID 16-27: * 10 7 107 I4mm 7.31 2a 2a 2a 2a 2a , vol=134.9 ų 0.584, -5.645, 0.221, 0.083 ID 17-28: * 10 7 107 I4mm 7.31 2a 2a 2a 2a 2a , vol=134.9 ų 0.569, -5.409, 0.213, 0.039 ID 18-35: * 10 7 107 I4mm 7.31 2a 2a 2a 2a 2a , vol=134.9 ų 0.571, -5.184, 0.244, 0.072 ID 19-37: * 10 7 107 I4mm 7.31 2a 2a 2a 2a 2a , vol=134.9 ų 0.571, -5.184, 0.244, 0.040 ID 20-38: * 10 7 107 I4mm 7.31 2a 2a 2a 2a 2a , vol=134.9 ų 0.584, -5.646, 0.221, 0.097 ID 21-41: * 10 7 107 I4mm 7.31 2a 2a 2a 2a 2a , vol=134.9 ų 0.543, -5.928, 0.139, 0.092 ID 22-43: * 10 7 107 I4mm 7.31 2a 2a 2a 2a 2a , vol=134.9 ų 0.571, -5.184, 0.245, 0.032 ID 23-45: * 10 7 107 I4mm 7.31 2a 2a 2a 2a 2a , vol=134.9 ų 0.576, -5.514, 0.216, 0.067 WP #2: spg=107, count=148, dof=4, n_wps=4, wyckoff=[['2a'], ['2a'], ['4b'], ['2a']] ID 24-1: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.969, -7.025, 0.012, 0.094 3.593, 0.999, 0.024, 0.1, 2.0s [best-energy-ok] ID 25-2: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.969, -7.026, 0.016, 0.078 3.663, 0.999, 0.024, 0.0, 1.6s ID 26-3: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.970, -7.026, 0.017, 0.097 3.663, 0.999, 0.024, 0.0, 1.6s ID 27-6: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.969, -7.026, 0.014, 0.066 3.591, 0.999, 0.023, 0.1, 1.7s [best-energy-ok] ID 28-12: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.970, -7.025, 0.012, 0.099 3.592, 0.999, 0.024, 0.1, 1.9s ID 29-13: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.970, -7.026, 0.016, 0.068 3.663, 0.999, 0.024, 0.0, 1.9s ID 30-14: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.853, -5.998, 0.215, 0.086 6.809, 0.995, 0.084, -1.2, 15.8s ID 31-15: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.904, -5.880, 0.218, 0.059 4.258, 0.998, 0.033, -0.2, 18.1s ID 32-17: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.961, -6.437, 0.153, 0.076 3.741, 0.999, 0.026, -0.0, 1.4s ID 33-18: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.970, -7.026, 0.016, 0.095 3.588, 0.999, 0.023, 0.1, 1.6s [best-energy-ok] ID 34-19: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.856, -5.998, 0.215, 0.047 15.974, 0.973, 0.465, -5.0, 21.3s ID 35-21: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.907, -5.880, 0.221, 0.094 5.020, 0.997, 0.046, -0.5, 18.6s ID 36-24: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.961, -6.437, 0.155, 0.088 3.742, 0.999, 0.026, -0.0, 1.5s ID 37-26: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.970, -7.026, 0.016, 0.077 3.590, 0.999, 0.023, 0.1, 1.5s ID 38-27: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.970, -7.026, 0.017, 0.088 3.589, 0.999, 0.023, 0.1, 1.6s ID 39-28: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.544, -4.048, 0.198, 0.240 ID 40-29: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.473, -4.453, 0.178, 0.096 ID 41-31: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.969, -7.025, 0.017, 0.098 3.664, 0.999, 0.024, 0.0, 1.7s ID 42-32: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.858, -5.998, 0.214, 0.074 15.898, 0.974, 0.461, -5.0, 26.0s ID 43-33: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.970, -7.026, 0.014, 0.059 3.590, 0.999, 0.023, 0.1, 1.4s ID 44-35: * 10 6 107 I4mm 7.31 2a 2a 4b 2a , vol=134.9 ų 0.961, -6.437, 0.154, 0.098 3.912, 0.998, 0.028, -0.1, 1.5s Metrics: Wr=3.5884, R2=0.9987, Chi2=0.0235, score=0.0579, accepted=True, E=-7.0256, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.5884, R2=0.9987, Chi2=0.0235 Best structure saved to 0510/cifs/Match_BCeCo2Si_107.cif Accepted solution: spg=107, Wr=3.5884, R2=0.9987, Chi2=0.0235, score=0.0579, E=-7.0256, dE=0.0001, Good fit found early: spg=107, R2=0.9987, Chi2=0.0235, dE_global=0.0001. Stopping search after pair 2/7 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 19.7s 2) Structure inference: 23m 46.5s Total: 26m 06.2s Best solution: spg=107, Wr=3.5884, R2=0.9987, Chi2=0.0235, score=0.0579, E=-7.0256, dE=0.0001, Return best result in spg=107. Best inferred-SG score observed: 0.0579