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Al13Ba7_164

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAl13Ba7
Crystal Systemtrigonal
Input SG164
Solved SG164
R20.9986
Chi20.0289
Rwp/Wr3.6394
Statusaccepted
Valid Structures55
Candidates1
Total Time31m 55.6s
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Search Details

Phase 1 SGs63
Phase 2 Pairs1
Refined Structures47
Refine Failures4
Reached maximum structure limit and Stop further generation.
Log Preview

Phase 1 — rank 48/63: spg=65 | Found 8 cell(s): vol=1100.4–1221.5 Å³
Phase 1 — rank 49/63: spg=35 | Found 8 cell(s): vol=1100.4–1221.5 Å³
Phase 1 — rank 50/63: spg=21 | Found 4 cell(s): vol=1100.4–1221.5 Å³
Phase 1 — rank 51/63: spg=39 | Found 6 cell(s): vol=1100.4–1101.0 Å³
Phase 1 — rank 52/63: spg=67 | Found 6 cell(s): vol=1100.4–1101.0 Å³
Phase 1 — rank 53/63: spg=54 | Found 6 cell(s): vol=1100.4–1101.0 Å³
Phase 1 — rank 54/63: spg=57 | Found 7 cell(s): vol=956.6–1101.0 Å³
Phase 1 — rank 55/63: spg=29 | Found 7 cell(s): vol=956.6–1101.0 Å³
Phase 1 — rank 56/63: spg=49 | Found 20 cell(s): vol=550.5–1375.3 Å³
Phase 1 — rank 57/63: spg=27 | Found 10 cell(s): vol=550.5–1375.3 Å³
Phase 1 — rank 58/63: spg=52 | Found 1 cell(s): vol=1105.8 Å³
Phase 1 — rank 59/63: spg=58 | Found 4 cell(s): vol=1105.8 Å³
Phase 1 — rank 60/63: spg=34 | Found 4 cell(s): vol=1105.8 Å³
Phase 1 — rank 61/63: spg=62 | Found 2 cell(s): vol=1105.8 Å³
Phase 1 — rank 62/63: spg=33 | Found 2 cell(s): vol=1105.8 Å³
Phase 1 — rank 63/63: spg=19 | Found 2 cell(s): vol=956.6–1105.8 Å³
Phase 2: ranked 1 (cell, SPG) pair(s) from 63 seed SPG candidates. Volume range: 550.1–550.1 Å³ | Total candidates: 1
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(Å³)  Chi2    EstTrials Missing  BalScore  Dims
--------------------------------------------------------------------------------------------------------
1     1     164   550.1       0.0002   108       3        0.036        6.063    17.283


[Pair 1/1] vol=550.1 Å³, spg=164, dims=   6.063    17.283: 1 WP choices.
WP #1: spg=164, count=1, dof=7, n_wps=8, wyckoff=[['6i', '3f', '2d', '2d'], ['2d', '2d', '2c', '1a']]
  Refinement failed; continuing search without refined metrics.
ID  1-4: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.914, -3.157, 0.017, 0.414 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID  2-11: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.913, -3.164, 0.016, 0.084 [refine-failed]
ID  3-14: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.878, -3.159, 0.002, 0.095 59.833,  0.624,  7.820, -24.6, 17.9s [best-energy-ok]
ID  4-15: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.795, -3.028, 0.012, 0.049 74.567,  0.416, 12.146, -31.6, 2.1s
ID  5-23: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.932, -3.064, 0.009, 0.067 11.273,  0.987,  0.278, -3.1, 5.4s
ID  6-28: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.909, -3.096, 0.001, 0.095 52.140,  0.715,  5.939, -21.0, 13.5s [best-energy-ok]
ID  7-37: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.872, -2.581, 0.062, 0.067 52.568,  0.710,  6.037, -21.2, 19.0s
ID  8-39: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.863, -2.980, 0.014, 0.067 55.155,  0.681,  6.645, -22.4, 4.5s
ID  9-43: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.940, -3.171, 0.005, 0.093 27.758,  0.919,  1.683, -10.1, 37.5s [best-energy-ok]
ID 10-49: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.851, -3.025, 0.026, 0.084 64.835,  0.559,  9.183, -26.9, 14.9s
ID 11-53: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.603, 2.849, 0.025, 0.226
ID 12-68: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.758, -2.625, 0.061, 0.073
ID 13-71: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.785, -1.996, 0.100, 0.082 71.371,  0.465, 11.127, -30.1, 9.3s
ID 14-73: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.829, -2.645, 0.061, 0.096 71.637,  0.461, 11.210, -30.2, 4.2s
ID 15-79: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.848, -3.187, 0.014, 0.092 57.452,  0.654,  7.210, -23.4, 2.0s
ID 16-85: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.820, -2.743, 0.058, 0.070 74.484,  0.418, 12.119, -31.6, 20.0s
ID 17-87: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.870, -3.194, 0.011, 0.079 18.580,  0.964,  0.754, -6.1, 7.6s [best-energy-ok]
ID 18-94: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.909, -3.096, 0.001, 0.094 52.035,  0.716,  5.915, -20.9, 14.2s
ID 19-100: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.941, -3.171, 0.004, 0.073 31.111,  0.898,  2.114, -11.5, 32.1s
ID 20-116: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.990, -3.332, 0.005, 0.083  4.171,  0.998,  0.038, -0.2, 4.4s [best-energy-ok]
ID 21-117: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.833, -2.829, 0.048, 0.092 66.782,  0.532,  9.742, -27.9, 2.4s
ID 22-119: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.940, -3.171, 0.004, 0.095 30.098,  0.905,  1.979, -11.1, 36.8s
  Refinement failed; continuing search without refined metrics.
ID 23-127: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.904, -2.593, 0.055, 0.071 [refine-failed]
ID 24-135: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.852, -2.788, 0.044, 0.095 65.358,  0.552,  9.331, -27.2, 41.8s
ID 25-139: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.805, -1.936, 0.089, 0.386 70.406,  0.480, 10.828, -29.6, 28.9s
ID 26-158: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.861, -3.187, 0.014, 0.070 55.690,  0.674,  6.775, -22.6, 1.8s
ID 27-164: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.882, -3.160, 0.002, 0.086 58.798,  0.637,  7.552, -24.1, 6.0s
ID 28-167: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.937, -3.170, 0.005, 0.099 20.295,  0.957,  0.900, -6.9, 21.3s
ID 29-174: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.868, -2.978, 0.012, 0.090 55.433,  0.677,  6.712, -22.5, 10.4s
ID 30-175: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.874, -3.195, 0.010, 0.089 29.849,  0.906,  1.946, -11.0, 6.8s
ID 31-181: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.835, -2.980, 0.053, 0.081 63.993,  0.570,  8.945, -26.5, 37.2s
ID 32-185: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.940, -2.952, 0.045, 0.069 25.460,  0.932,  1.416, -9.1, 6.0s
ID 33-190: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.990, -3.331, 0.005, 0.088  4.165,  0.998,  0.038, -0.2, 3.9s [best-energy-ok]
ID 34-191: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.890, -2.599, 0.058, 0.082 52.801,  0.707,  6.090, -21.3, 28.8s
ID 35-193: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.831, -3.020, 0.027, 0.078 69.035,  0.500, 10.411, -28.9, 2.6s
ID 36-203: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.891, -2.750, 0.033, 0.093 63.503,  0.577,  8.809, -26.3, 29.1s
ID 37-207: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.786, -3.028, 0.012, 0.075 74.699,  0.414, 12.189, -31.7, 2.3s
ID 38-209: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.737, 2.476, 0.022, 0.094
ID 39-215: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.916, -3.165, 0.015, 0.099 12.053,  0.985,  0.317, -3.4, 56.5s
ID 40-219: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.778, -2.966, 0.014, 0.086 77.353,  0.372, 13.071, -33.0, 3.5s
ID 41-225: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.817, -2.352, 0.090, 0.090 74.515,  0.417, 12.129, -31.6, 2.3s
ID 42-228: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.872, -3.195, 0.010, 0.096 23.489,  0.942,  1.205, -8.2, 6.2s
ID 43-235: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.990, -3.332, 0.007, 0.088  3.642,  0.999,  0.029, 0.0, 5.8s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 44-238: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.912, -3.165, 0.015, 0.072 [refine-failed]
ID 45-244: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.990, -3.332, 0.006, 0.096  3.639,  0.999,  0.029, 0.0, 15.8s [best-energy-ok]
ID 46-249: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.799, -2.829, 0.052, 0.085 70.091,  0.484, 10.732, -29.5, 5.8s
ID 47-254: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.853, -2.593, 0.058, 0.061 65.393,  0.551,  9.341, -27.2, 2.3s
ID 48-257: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.878, -2.981, 0.051, 0.083 55.816,  0.673,  6.805, -22.7, 38.1s
ID 49-263: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.758, -1.852, 0.097, 0.085
ID 50-270: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.834, -3.099, 0.019, 0.078 66.091,  0.542,  9.542, -27.5, 25.0s
ID 51-276: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.912, -3.075, 0.009, 0.072 59.273,  0.631,  7.675, -24.3, 15.7s
ID 52-283: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.906, -3.096, 0.001, 0.081 52.679,  0.709,  6.062, -21.2, 11.3s
ID 53-289: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.917, -2.900, 0.047, 0.066 50.395,  0.733,  5.548, -20.2, 17.0s
ID 54-305: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.879, -3.025, 0.026, 0.090 60.460,  0.616,  7.985, -24.9, 6.6s
ID 55-308: * 20   9  164 P-3m1          3.96 6i 3f 2d 2d 2d 2d 2c 1a ,  vol=550.1 Å³ 0.914, -3.090, 0.004, 0.205 50.661,  0.731,  5.607, -20.3, 9.5s
Metrics: Wr=3.6394, R2=0.9986, Chi2=0.0289, score=0.0364, accepted=True, E=-3.3322, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.6394, R2=0.9986, Chi2=0.0289
Best structure saved to 0510/cifs/Match_Al13Ba7_164.cif
Accepted solution: spg=164, Wr=3.6394, R2=0.9986, Chi2=0.0289, score=0.0364, E=-3.3322, dE=0.0000, 
Good fit found early: spg=164, R2=0.9986, Chi2=0.0289, dE_global=0.0000. Stopping search after pair 1/1 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 4m 04.6s
  2) Structure inference: 27m 50.9s
  Total: 31m 55.6s
Best solution: spg=164, Wr=3.6394, R2=0.9986, Chi2=0.0289, score=0.0364, E=-3.3322, dE=0.0000, 
Return best result in spg=164.
Best inferred-SG score observed: 0.0364