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Li4MnO8V3_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaLi4MnO8V3
Crystal Systemmonoclinic
Input SG12
Solved SG18
R20.4563
Chi24.6667
Rwp/Wr71.068
Statusbest_result
Valid Structures12
Candidates7
Total Time3h 57m 03.5s
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Search Details

Phase 1 SGs113
Phase 2 Pairs7
Refined Structures4
Refine Failures0
More than one attempt reached and Stop further generation.
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Phase 1 — rank 75/113: spg=26 | Found 91 cell(s): vol=419.4–1198.7 Å³
Phase 1 — rank 76/113: spg=48 | Found 90 cell(s): vol=517.7–1196.6 Å³
Phase 1 — rank 77/113: spg=73 | Found 6 cell(s): vol=1139.1–1139.1 Å³
Phase 1 — rank 78/113: spg=47 | Found 276 cell(s): vol=266.9–1198.7 Å³
Phase 1 — rank 79/113: spg=25 | Found 138 cell(s): vol=266.9–1198.7 Å³
Phase 1 — rank 80/113: spg=16 | Found 46 cell(s): vol=266.9–1198.7 Å³
Phase 1 — rank 81/113: spg=17 | Found 123 cell(s): vol=266.9–1198.7 Å³
Phase 1 — rank 82/113: spg=18 | Found 112 cell(s): vol=266.9–1198.7 Å³
Phase 1 — rank 83/113: spg=19 | Found 34 cell(s): vol=266.9–1198.7 Å³
Phase 1 — rank 84/113: spg=59 | Found 170 cell(s): vol=266.9–1198.7 Å³
Phase 1 — rank 85/113: spg=31 | Found 169 cell(s): vol=266.9–1198.7 Å³
Phase 1 — rank 86/113: spg=53 | Found 82 cell(s): vol=431.3–1198.7 Å³
Phase 1 — rank 87/113: spg=30 | Found 82 cell(s): vol=431.3–1198.7 Å³
Phase 1 — rank 88/113: spg=50 | Found 68 cell(s): vol=858.5–1198.7 Å³
Phase 1 — rank 89/113: spg=38 | Found 54 cell(s): vol=862.6–1198.7 Å³
Phase 1 — rank 90/113: spg=65 | Found 44 cell(s): vol=862.6–1198.7 Å³
Phase 1 — rank 91/113: spg=35 | Found 44 cell(s): vol=862.6–1198.7 Å³
Phase 1 — rank 92/113: spg=21 | Found 19 cell(s): vol=862.6–1198.7 Å³
Phase 1 — rank 93/113: spg=20 | Found 17 cell(s): vol=866.9–1198.7 Å³
Phase 1 — rank 94/113: spg=58 | Found 115 cell(s): vol=431.3–1198.7 Å³
Phase 1 — rank 95/113: spg=34 | Found 115 cell(s): vol=431.3–1198.7 Å³
Phase 1 — rank 96/113: spg=71 | Found 84 cell(s): vol=810.2–1196.6 Å³
Phase 1 — rank 97/113: spg=44 | Found 84 cell(s): vol=810.2–1196.6 Å³
Phase 1 — rank 98/113: spg=24 | Found 14 cell(s): vol=810.2–1196.6 Å³
Phase 1 — rank 99/113: spg=23 | Found 14 cell(s): vol=810.2–1196.6 Å³
Phase 1 — rank 100/113: spg=52 | Found 48 cell(s): vol=858.5–1198.7 Å³
Phase 1 — rank 101/113: spg=60 | Found 40 cell(s): vol=858.5–1198.7 Å³
Phase 1 — rank 102/113: spg=61 | Found 33 cell(s): vol=866.9–1198.7 Å³
Phase 1 — rank 103/113: spg=56 | Found 34 cell(s): vol=866.9–1198.7 Å³
Phase 1 — rank 104/113: spg=54 | Found 40 cell(s): vol=866.9–1198.7 Å³
Phase 1 — rank 105/113: spg=49 | Found 36 cell(s): vol=526.8–1196.6 Å³
Phase 1 — rank 106/113: spg=27 | Found 18 cell(s): vol=526.8–1196.6 Å³
Phase 1 — rank 107/113: spg=66 | Found 2 cell(s): vol=1198.7 Å³
Phase 1 — rank 108/113: spg=37 | Found 2 cell(s): vol=1198.7 Å³
Phase 1 — rank 109/113: spg=15 | Found 7 cell(s): vol=474.1–1072.7 Å³
Phase 1 — rank 110/113: spg=9 | Found 7 cell(s): vol=474.1–1072.7 Å³
Phase 1 — rank 111/113: spg=12 | Found 18 cell(s): vol=474.1–1114.1 Å³
Phase 1 — rank 112/113: spg=8 | Found 18 cell(s): vol=474.1–1114.1 Å³
Phase 1 — rank 113/113: spg=5 | Found 18 cell(s): vol=474.1–1114.1 Å³
Phase 2: ranked 7 (cell, SPG) pair(s) from 113 seed SPG candidates. Volume range: 266.9–644.7 Å³ | Total candidates: 7
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     18    266.9       0.0664   168       26       0.321        4.334    19.540     3.151
2     1     18    266.9       0.0664   172       26       0.324        3.151    19.540     4.334
3     1     18    266.9       0.0648   232       29       0.393        4.334     3.151    19.540
4     1     12    644.7       0.0691   312       10       0.440       30.495     8.331     2.557    82.980
5     1     62    638.8       0.0364   345       19       0.481       30.867     2.587     7.998
6     1     12    602.2       0.0685   312       14       0.495       11.774     2.616    23.558    56.080
7     1     62    594.2       0.0649   336       19       0.577       29.294     2.594     7.821


[Pair 1/7] vol=266.9 Å³, spg=18, dims=   4.334    19.540     3.151: 1 WP choices.
WP #1: spg=18, count=5, dof=22, n_wps=10, wyckoff=[['4c', '2b', '2a'], ['2b'], ['4c', '4c', '4c', '4c'], ['4c', '2a']]
ID  1-8: * 32  25   18 P21212         4.52 4c 2b 2a 2b 4c 4c 4c 4c 4c 2a ,  vol=266.9 Å³ 0.458, -5.454, 0.237, 0.071
ID  2-26: * 32  25   18 P21212         4.52 4c 2b 2a 2b 4c 4c 4c 4c 4c 2a ,  vol=266.9 Å³ 0.474, -5.489, 0.244, 0.098
ID  3-91: * 32  25   18 P21212         4.52 4c 2b 2a 2b 4c 4c 4c 4c 4c 2a ,  vol=266.9 Å³ 0.426, -5.410, 0.211, 0.090
ID  4-108: * 32  25   18 P21212         4.52 4c 2b 2a 2b 4c 4c 4c 4c 4c 2a ,  vol=266.9 Å³ 0.763, -5.440, 0.223, 0.096 46.830,  0.764,  2.026, -18.0, 30.5s [best-energy-ok]
ID  5-118: * 32  25   18 P21212         4.52 4c 2b 2a 2b 4c 4c 4c 4c 4c 2a ,  vol=266.9 Å³ 0.784, -5.404, 0.126, 0.091 46.190,  0.770,  1.971, -17.7, 19.2s [best-energy-ok]
ID  6-125: * 32  25   18 P21212         4.52 4c 2b 2a 2b 4c 4c 4c 4c 4c 2a ,  vol=266.9 Å³ 0.538, -5.420, 0.249, 0.076
ID  7-134: * 32  25   18 P21212         4.52 4c 2b 2a 2b 4c 4c 4c 4c 4c 2a ,  vol=266.9 Å³ 0.850, -5.090, 0.148, 0.062 44.402,  0.788,  1.822, -16.9, 18.6s
ID  8-169: * 32  25   18 P21212         4.52 4c 2b 2a 2b 4c 4c 4c 4c 4c 2a ,  vol=266.9 Å³ nan, -2.318, 0.000, 0.000
Metrics: Wr=46.1896, R2=0.7703, Chi2=1.9713, score=-17.7146, accepted=False, E=-5.4043, dE=0.0848

Final refinement results: Wr=46.1896, R2=0.7703, Chi2=1.9713
Best structure saved to 0518/cifs/Match_Li4MnO8V3_18.cif

[Pair 2/7] vol=266.9 Å³, spg=18, dims=   3.151    19.540     4.334: 1 WP choices.
WP #1: spg=18, count=5, dof=22, n_wps=10, wyckoff=[['4c', '2b', '2a'], ['2b'], ['4c', '4c', '4c', '4c'], ['4c', '2a']]
ID  9-118: * 32  25   18 P21212         4.52 4c 2b 2a 2b 4c 4c 4c 4c 4c 2a ,  vol=266.9 Å³ 0.744, -5.556, 0.136, 0.093 71.068,  0.456,  4.667, -28.7, 18.4s [best-energy-ok]
ID 10-119: * 32  25   18 P21212         4.52 4c 2b 2a 2b 4c 4c 4c 4c 4c 2a ,  vol=266.9 Å³ 0.520, -5.615, 0.241, 0.080
ID 11-125: * 32  25   18 P21212         4.52 4c 2b 2a 2b 4c 4c 4c 4c 4c 2a ,  vol=266.9 Å³ 0.504, -5.634, 0.198, 0.097
ID 12-150: * 32  25   18 P21212         4.52 4c 2b 2a 2b 4c 4c 4c 4c 4c 2a ,  vol=266.9 Å³ 0.493, -5.626, 0.163, 0.089
Metrics: Wr=71.0680, R2=0.4563, Chi2=4.6667, score=-28.6761, accepted=False, E=-5.5555, dE=0.0788

Final refinement results: Wr=71.0680, R2=0.4563, Chi2=4.6667
Best structure saved to 0518/cifs/Match_Li4MnO8V3_18.cif

[Pair 3/7] vol=266.9 Å³, spg=18, dims=   4.334     3.151    19.540: 1 WP choices.
WP #1: spg=18, count=5, dof=22, n_wps=10, wyckoff=[['4c', '2b', '2a'], ['2b'], ['4c', '4c', '4c', '4c'], ['4c', '2a']]

[Pair 4/7] vol=644.7 Å³, spg=12, dims=  30.495     8.331     2.557    82.980: 1 WP choices.
WP #1: spg=12, count=1, dof=21, n_wps=15, wyckoff=[['4i', '4i', '4f', '4e'], ['2c', '2b'], ['8j', '8j', '4i', '4i', '4i', '4i'], ['8j', '2d', '2a']]

[Pair 5/7] vol=638.8 Å³, spg=62, dims=  30.867     2.587     7.998: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['8d', '8d'], ['4c'], ['8d', '8d', '8d', '4c', '4c'], ['8d', '4a']]

[Pair 6/7] vol=602.2 Å³, spg=12, dims=  11.774     2.616    23.558    56.080: 1 WP choices.
WP #1: spg=12, count=1, dof=21, n_wps=15, wyckoff=[['4i', '4i', '4f', '4e'], ['2c', '2b'], ['8j', '8j', '4i', '4i', '4i', '4i'], ['8j', '2d', '2a']]

[Pair 7/7] vol=594.2 Å³, spg=62, dims=  29.294     2.594     7.821: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['8d', '8d'], ['4c'], ['8d', '8d', '8d', '4c', '4c'], ['8d', '4a']]
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 19m 50.5s
  2) Structure inference: 3h 37m 13.1s
  Total: 3h 57m 03.5s
No acceptance; return best result in spg=18
Best inferred-SG score observed: -17.7146