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CrLi2O4V_74

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCrLi2O4V
Crystal Systemorthorhombic
Input SG74
Solved SG19
R20.9972
Chi20.0361
Rwp/Wr5.1296
Statusaccepted
Valid Structures650
Candidates231
Total Time7h 27m 09.0s
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Search Details

Phase 1 SGs160
Phase 2 Pairs86
Refined Structures103
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview

ID 569-31: * 32  10   21 C222           4.00 2c 2a 4k 2d 2b 8l 4h 4g 4k ,  vol=300.1 Å³ 0.497, -6.883, 0.021, 0.097
ID 570-32: * 32  10   21 C222           4.00 2c 2a 4k 2d 2b 8l 4h 4g 4k ,  vol=300.1 Å³ 0.497, -6.883, 0.022, 0.074
ID 571-33: * 32  10   21 C222           4.00 2c 2a 4k 2d 2b 8l 4h 4g 4k ,  vol=300.1 Å³ 0.495, -6.883, 0.018, 0.092
ID 572-36: * 32  10   21 C222           4.00 2c 2a 4k 2d 2b 8l 4h 4g 4k ,  vol=300.1 Å³ 0.496, -6.883, 0.020, 0.094
ID 573-37: * 32  10   21 C222           4.00 2c 2a 4k 2d 2b 8l 4h 4g 4k ,  vol=300.1 Å³ 0.496, -6.883, 0.020, 0.088
ID 574-38: * 32  10   21 C222           4.00 2c 2a 4k 2d 2b 8l 4h 4g 4k ,  vol=300.1 Å³ 0.497, -6.883, 0.021, 0.076
ID 575-44: * 32  10   21 C222           4.00 2c 2a 4k 2d 2b 8l 4h 4g 4k ,  vol=300.1 Å³ 0.496, -6.883, 0.020, 0.090

[Pair 29/86] vol=300.1 Å³, spg=19, dims=   5.933     8.523     5.936: 1 WP choices.
WP #1: spg=19, count=2, dof=24, n_wps=8, wyckoff=[['4a'], ['4a', '4a'], ['4a', '4a', '4a', '4a'], ['4a']]
ID 576-2: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.685, -6.640, 0.038, 0.056
ID 577-3: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.467, -6.589, 0.052, 0.067
ID 578-4: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.460, -6.576, 0.008, 0.079
ID 579-6: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.633, -6.619, 0.037, 0.087
ID 580-7: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.554, -6.645, 0.012, 0.061
ID 581-8: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.792, -6.568, 0.080, 0.049 59.165,  0.626,  4.808, -23.7, 4.4s
ID 582-14: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.622, -6.536, 0.043, 0.080
ID 583-15: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.609, -6.684, 0.003, 0.090
ID 584-21: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.651, -6.706, 0.046, 0.082
ID 585-23: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.579, -6.641, 0.035, 0.077
ID 586-25: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.943, -6.914, 0.000, 0.076  5.213,  0.997,  0.037, -0.6, 5.5s [best-energy-ok]
ID 587-26: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.428, -6.696, 0.008, 0.055
ID 588-27: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.647, -6.645, 0.008, 0.091
ID 589-28: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.545, -6.644, 0.010, 0.076
ID 590-31: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.660, -6.655, 0.029, 0.057
ID 591-34: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.430, -6.038, 0.071, 0.069
ID 592-36: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.469, -6.727, 0.021, 0.063
ID 593-37: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.654, -6.665, 0.009, 0.081
ID 594-38: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.730, -6.588, 0.068, 0.085 59.822,  0.618,  4.916, -24.0, 4.0s
ID 595-41: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.601, -6.684, 0.002, 0.085
ID 596-42: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.714, -6.622, 0.023, 0.074 59.209,  0.626,  4.815, -23.7, 6.1s
ID 597-43: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.655, -6.687, 0.040, 0.065
ID 598-47: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.624, -6.639, 0.025, 0.086
ID 599-48: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.604, -6.617, 0.016, 0.095
ID 600-49: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.582, -6.611, 0.016, 0.079
ID 601-50: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.512, -6.552, 0.071, 0.066
ID 602-51: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.943, -6.913, 0.001, 0.081  5.698,  0.997,  0.045, -0.8, 5.1s
ID 603-54: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.768, -6.548, 0.085, 0.071 59.313,  0.624,  4.832, -23.8, 4.4s
ID 604-55: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.943, -6.913, 0.002, 0.072  5.130,  0.997,  0.036, -0.6, 5.4s [best-energy-ok]
ID 605-57: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.468, -6.673, 0.038, 0.080
ID 606-59: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.561, -6.615, 0.009, 0.090
ID 607-60: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.584, -6.622, 0.056, 0.076
ID 608-61: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.403, -6.532, 0.063, 0.084
ID 609-64: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.416, -6.690, 0.071, 0.075
ID 610-67: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.464, -6.707, 0.027, 0.085
ID 611-68: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.774, -6.553, 0.081, 0.081 59.261,  0.625,  4.824, -23.7, 5.2s
ID 612-71: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.576, -6.597, 0.029, 0.090
ID 613-72: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.572, -6.777, 0.046, 0.079
ID 614-74: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.882, -6.859, 0.028, 0.049 100.000, -0.796, 23.106, -45.8, 12.2s
ID 615-76: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.386, -6.693, 0.072, 0.061
ID 616-78: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.909, -6.855, 0.039, 0.087 86.869,  0.194, 10.365, -36.5, 8.8s
ID 617-80: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.557, -6.192, 0.021, 0.054
ID 618-81: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.740, -6.625, 0.006, 0.059 59.209,  0.626,  4.815, -23.7, 6.3s
ID 619-82: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.691, -6.620, 0.000, 0.072
ID 620-83: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.467, -6.708, 0.028, 0.033
ID 621-85: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.470, -6.726, 0.021, 0.078
ID 622-87: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.543, -6.644, 0.006, 0.079
ID 623-89: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.783, -6.703, 0.056, 0.085 59.235,  0.625,  4.820, -23.7, 5.8s
ID 624-91: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.794, -6.646, 0.073, 0.074 59.481,  0.622,  4.860, -23.8, 6.0s
ID 625-96: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.809, -6.205, 0.064, 0.081 57.981,  0.641,  4.618, -23.2, 4.5s
ID 626-100: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.454, -6.553, 0.061, 0.080
ID 627-101: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.642, -6.672, 0.016, 0.064
ID 628-103: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.596, -6.201, 0.020, 0.073
ID 629-104: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.882, -6.858, 0.028, 0.058 50.197,  0.731,  3.461, -19.7, 6.9s
ID 630-105: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.943, -6.914, 0.002, 0.094  5.346,  0.997,  0.039, -0.7, 5.6s
ID 631-106: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.642, -6.659, 0.030, 0.074
ID 632-107: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.680, -6.660, 0.039, 0.079
ID 633-108: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.627, -6.662, 0.022, 0.070
ID 634-109: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.647, -6.662, 0.024, 0.088
ID 635-110: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.460, -6.678, 0.045, 0.074
ID 636-114: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.629, -6.677, 0.049, 0.077
ID 637-115: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.943, -6.914, 0.000, 0.077  5.655,  0.997,  0.044, -0.8, 6.9s
ID 638-117: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.607, -6.575, 0.032, 0.094
ID 639-121: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.466, -6.658, 0.059, 0.075
ID 640-122: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.433, -6.691, 0.057, 0.065
ID 641-123: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.686, -6.661, 0.025, 0.067
ID 642-124: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.624, -6.681, 0.011, 0.072
ID 643-129: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.798, -6.592, 0.073, 0.071 66.164,  0.533,  6.013, -26.9, 10.2s
ID 644-132: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.653, -6.687, 0.039, 0.041
ID 645-137: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.773, -6.135, 0.071, 0.071
ID 646-139: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.601, -6.689, 0.019, 0.076
ID 647-140: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.496, -6.883, 0.019, 0.066
ID 648-142: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.642, -6.672, 0.015, 0.093
ID 649-143: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.585, -6.643, 0.011, 0.085
ID 650-144: * 32  27   19 P212121        4.00 4a 4a 4a 4a 4a 4a 4a 4a ,  vol=300.1 Å³ 0.455, -6.453, 0.093, 0.057
Metrics: Wr=5.1296, R2=0.9972, Chi2=0.0361, score=-0.5633, accepted=True, E=-6.9127, dE=0.0011
Early stop: excellent solution found.

Final refinement results: Wr=5.1296, R2=0.9972, Chi2=0.0361
Best structure saved to 0510/cifs/Match_CrLi2O4V_19.cif
Accepted solution: spg=19, Wr=5.1296, R2=0.9972, Chi2=0.0361, score=-0.5633, E=-6.9127, dE=0.0011, 
Good fit found early: spg=19, R2=0.9972, Chi2=0.0361, dE_global=0.0011. Stopping search after pair 29/86 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 12m 30.7s
  2) Structure inference: 7h 14m 38.3s
  Total: 7h 27m 09.0s
Best solution: spg=19, Wr=5.1296, R2=0.9972, Chi2=0.0361, score=-0.5633, E=-6.9127, dE=0.0011, 
Return best result in spg=19.
Best inferred-SG score observed: -0.5633