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B3HoMo_11
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB3HoMo
Crystal Systemmonoclinic
Input SG11
Solved SG4
R20.9986
Chi20.0275
Rwp/Wr3.6428
Statusaccepted
Valid Structures51
Candidates55
Total Time39m 50.0s
Search Details
Phase 1 SGs33
Phase 2 Pairs13
Refined Structures35
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Phase 1 — rank 22/33: spg=27 | Found 1 cell(s): vol=1104.5 ų Phase 1 — rank 23/33: spg=11 | Found 7 cell(s): vol=115.5–887.5 ų Phase 1 — rank 24/33: spg=4 | Found 7 cell(s): vol=115.5–887.5 ų Phase 1 — rank 25/33: spg=10 | Found 7 cell(s): vol=115.5–887.5 ų Phase 1 — rank 26/33: spg=6 | Found 7 cell(s): vol=115.5–887.5 ų Phase 1 — rank 27/33: spg=3 | Found 7 cell(s): vol=115.5–887.5 ų Phase 1 — rank 28/33: spg=14 | Found 4 cell(s): vol=435.6–887.5 ų Phase 1 — rank 29/33: spg=13 | Found 4 cell(s): vol=435.6–887.5 ų Phase 1 — rank 30/33: spg=7 | Found 4 cell(s): vol=435.6–887.5 ų Phase 1 — rank 31/33: spg=12 | Found 2 cell(s): vol=461.4–462.3 ų Phase 1 — rank 32/33: spg=8 | Found 2 cell(s): vol=461.4–462.3 ų Phase 1 — rank 33/33: spg=5 | Found 2 cell(s): vol=461.4–462.3 ų Phase 2: ranked 13 (cell, SPG) pair(s) from 33 seed SPG candidates. Volume range: 115.5–462.3 ų | Total candidates: 55 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 1 4 115.5 0.0017 70 5 0.048 5.449 3.166 6.840 78.080 2 1 4 115.5 0.0022 75 7 0.063 7.814 3.168 5.448 58.910 3 2 6 115.5 0.0017 172 5 0.075 5.449 3.166 6.840 78.080 4 6 10 115.5 0.0017 242 5 0.089 5.449 3.166 6.840 78.080 5 2 6 115.5 0.0022 186 7 0.100 7.814 3.168 5.448 58.910 6 8 11 115.5 0.0017 328 5 0.104 5.449 3.166 6.840 78.080 7 6 10 115.5 0.0022 264 7 0.119 7.814 3.168 5.448 58.910 8 8 11 115.5 0.0022 357 7 0.139 7.814 3.168 5.448 58.910 9 3 12 461.4 0.0025 328 6 0.261 15.612 6.334 5.448 58.930 10 3 12 462.3 0.0067 286 8 0.410 10.905 6.335 7.820 58.850 11 9 11 231.2 0.0071 900 15 0.701 7.820 6.335 5.452 58.850 12 3 14 435.6 0.0396 840 5 1.133 3.346 4.666 28.126 82.710 13 3 14 435.6 0.0397 840 9 1.464 3.346 4.666 28.743 76.080 [Pair 1/13] vol=115.5 ų, spg=4, dims= 5.449 3.166 6.840 78.080: 1 WP choices. WP #1: spg=4, count=10, dof=15, n_wps=5, wyckoff=[['2a', '2a', '2a'], ['2a'], ['2a']] ID 1-1: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.842, -7.406, 0.014, 0.084 75.931, 0.386, 11.940, -32.2, 28.6s [best-energy-ok] ID 2-2: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.729, -7.195, 0.074, 0.087 86.618, 0.201, 15.538, -37.5, 4.0s ID 3-4: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.685, -7.203, 0.148, 0.089 ID 4-5: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.633, -7.457, 0.050, 0.092 ID 5-6: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.763, -7.229, 0.014, 0.085 71.442, 0.457, 10.570, -30.0, 39.8s ID 6-8: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.779, -7.424, 0.036, 0.080 86.674, 0.200, 15.558, -37.5, 16.8s ID 7-9: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.748, -7.389, 0.128, 0.083 82.166, 0.281, 13.982, -35.2, 22.1s ID 8-10: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.801, -7.324, 0.000, 0.063 82.649, 0.273, 14.147, -35.5, 4.4s ID 9-11: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.636, -7.457, 0.047, 0.062 ID 10-12: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.915, -7.268, 0.010, 0.067 51.003, 0.723, 5.387, -20.4, 11.6s ID 11-13: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.710, -7.168, 0.004, 0.084 88.699, 0.162, 16.294, -38.5, 2.4s ID 12-15: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.630, -7.457, 0.050, 0.083 ID 13-17: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.565, -6.725, 0.228, 0.069 ID 14-18: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.986, -7.734, 0.002, 0.053 3.643, 0.999, 0.027, 0.0, 4.3s [best-energy-ok] ID 15-19: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.706, -7.142, 0.071, 0.075 ID 16-20: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.587, -6.654, 0.121, 0.076 ID 17-21: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.898, -7.084, 0.026, 0.071 55.473, 0.672, 6.373, -22.5, 45.5s ID 18-22: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.942, -7.199, 0.131, 0.084 5.982, 0.996, 0.074, -0.9, 28.1s ID 19-23: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.648, -7.210, 0.090, 0.080 ID 20-25: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.678, -7.189, 0.068, 0.080 ID 21-27: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.952, -7.369, 0.099, 0.074 11.504, 0.986, 0.274, -3.2, 7.3s ID 22-28: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.743, -7.297, 0.047, 0.068 88.955, 0.157, 16.388, -38.6, 31.1s ID 23-32: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.881, -7.302, 0.041, 0.092 73.516, 0.425, 11.193, -31.0, 7.3s ID 24-33: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.674, -7.077, 0.054, 0.086 ID 25-34: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.686, -7.189, 0.086, 0.078 ID 26-35: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.798, -7.324, 0.004, 0.068 82.833, 0.269, 14.210, -35.6, 7.3s ID 27-38: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.635, -7.457, 0.048, 0.076 ID 28-39: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.778, -7.328, 0.104, 0.059 84.537, 0.239, 14.801, -36.4, 2.0s ID 29-40: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.813, -7.360, 0.055, 0.083 82.620, 0.273, 14.137, -35.5, 2.4s ID 30-41: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.636, -7.457, 0.047, 0.089 ID 31-42: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.836, -7.103, 0.031, 0.087 80.696, 0.307, 13.486, -34.5, 12.3s ID 32-44: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.693, -7.092, 0.146, 0.074 ID 33-45: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.939, -7.246, 0.100, 0.092 55.179, 0.676, 6.306, -22.3, 21.1s ID 34-47: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.743, -7.298, 0.035, 0.093 89.198, 0.153, 16.478, -38.7, 21.5s ID 35-48: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.813, -7.360, 0.054, 0.076 82.756, 0.271, 14.183, -35.5, 2.2s ID 36-49: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.638, -7.364, 0.117, 0.060 ID 37-50: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.917, -7.488, 0.032, 0.072 64.202, 0.561, 8.537, -26.5, 2.5s ID 38-52: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.670, -7.246, 0.012, 0.095 ID 39-53: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.749, -7.388, 0.126, 0.082 82.174, 0.281, 13.985, -35.2, 21.7s ID 40-54: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.924, -7.396, 0.090, 0.072 55.652, 0.670, 6.414, -22.5, 5.1s ID 41-55: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.849, -7.307, 0.021, 0.075 83.333, 0.261, 14.382, -35.8, 5.4s ID 42-56: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.950, -7.312, 0.041, 0.072 7.310, 0.994, 0.111, -1.5, 5.2s ID 43-57: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.745, -7.298, 0.035, 0.083 88.610, 0.164, 16.261, -38.5, 24.6s ID 44-60: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.797, -7.105, 0.014, 0.070 81.726, 0.289, 13.833, -35.0, 29.3s ID 45-61: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.744, -7.283, 0.091, 0.081 87.655, 0.182, 15.912, -38.0, 4.1s ID 46-62: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.875, -7.379, 0.019, 0.076 75.174, 0.398, 11.704, -31.8, 4.1s ID 47-64: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.738, -7.458, 0.013, 0.081 86.817, 0.197, 15.610, -37.6, 12.0s ID 48-65: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.777, -7.425, 0.034, 0.048 86.914, 0.196, 15.645, -37.6, 23.9s ID 49-66: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.748, -7.389, 0.127, 0.077 82.099, 0.282, 13.959, -35.2, 22.7s ID 50-67: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.823, -7.514, 0.021, 0.080 84.842, 0.234, 14.908, -36.6, 2.6s ID 51-68: * 10 19 4 P21 8.44 2a 2a 2a 2a 2a , vol=115.5 ų 0.813, -7.360, 0.054, 0.073 81.798, 0.288, 13.857, -35.1, 6.4s Metrics: Wr=3.6428, R2=0.9986, Chi2=0.0275, score=0.0352, accepted=True, E=-7.7338, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.6428, R2=0.9986, Chi2=0.0275 Best structure saved to 0518/cifs/Match_B3HoMo_4.cif Accepted solution: spg=4, Wr=3.6428, R2=0.9986, Chi2=0.0275, score=0.0352, E=-7.7338, dE=0.0000, Good fit found early: spg=4, R2=0.9986, Chi2=0.0275, dE_global=0.0000. Stopping search after pair 1/13 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 22m 01.6s 2) Structure inference: 17m 48.4s Total: 39m 50.0s Best solution: spg=4, Wr=3.6428, R2=0.9986, Chi2=0.0275, score=0.0352, E=-7.7338, dE=0.0000, Return best result in spg=4. Best inferred-SG score observed: 0.0352