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LiMn2O4_160

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaLiMn2O4
Crystal Systemtrigonal
Input SG160
Solved SG152
R20.3181
Chi213.3595
Rwp/Wr78.6538
Statusbest_result
Valid Structures85
Candidates8
Total Time1h 58m 47.2s
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Search Details

Phase 1 SGs70
Phase 2 Pairs6
Refined Structures58
Refine Failures2
More than one attempt reached and Stop further generation.
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Metrics: Wr=68.7680, R2=0.4787, Chi2=10.2123, score=-28.8316, accepted=False, E=-5.6042, dE=1.2886

Final refinement results: Wr=68.7680, R2=0.4787, Chi2=10.2123
Best structure saved to 0510/cifs/Match_LiMn2O4_148.cif

[Pair 2/6] vol=439.5 Å³, spg=166, dims=   5.896    14.596: 2 WP choices.
WP #1: spg=166, count=1, dof=6, n_wps=5, wyckoff=[['6c'], ['6c', '6c'], ['18h', '6c']]
ID 24-22: * 42   8  166 R-3m           4.10 6c 6c 6c 18h 6c ,  vol=439.5 Å³ 0.678, -3.073, 0.050, 0.080
ID 25-59: * 42   8  166 R-3m           4.10 6c 6c 6c 18h 6c ,  vol=439.5 Å³ 0.483, -5.786, 0.233, 0.089
ID 26-64: * 42   8  166 R-3m           4.10 6c 6c 6c 18h 6c ,  vol=439.5 Å³ 0.670, -5.670, 0.178, 0.058
WP #2: spg=166, count=2, dof=4, n_wps=5, wyckoff=[['6c'], ['9e', '3b'], ['18h', '6c']]
ID 27-5: * 42   6  166 R-3m           4.10 6c 9e 3b 18h 6c ,  vol=439.5 Å³ 0.741, -5.604, 0.117, 0.079
ID 28-11: * 42   6  166 R-3m           4.10 6c 9e 3b 18h 6c ,  vol=439.5 Å³ 0.822, -6.879, 0.007, 0.456 72.578,  0.419, 11.375, -30.7, 7.7s [best-energy-ok]
ID 29-13: * 42   6  166 R-3m           4.10 6c 9e 3b 18h 6c ,  vol=439.5 Å³ 0.884, -5.584, 0.158, 0.088 64.289,  0.544,  8.925, -26.7, 3.2s
ID 30-14: * 42   6  166 R-3m           4.10 6c 9e 3b 18h 6c ,  vol=439.5 Å³ 0.694, -5.257, 0.012, 0.099
ID 31-22: * 42   6  166 R-3m           4.10 6c 9e 3b 18h 6c ,  vol=439.5 Å³ 0.747, -6.077, 0.275, 0.062
ID 32-26: * 42   6  166 R-3m           4.10 6c 9e 3b 18h 6c ,  vol=439.5 Å³ 0.814, -4.674, 0.179, 0.085 74.928,  0.381, 12.124, -31.8, 12.8s
ID 33-29: * 42   6  166 R-3m           4.10 6c 9e 3b 18h 6c ,  vol=439.5 Å³ 0.819, -4.661, 0.036, 0.076 64.049,  0.548,  8.859, -26.6, 1.8s
ID 34-30: * 42   6  166 R-3m           4.10 6c 9e 3b 18h 6c ,  vol=439.5 Å³ 0.735, -6.082, 0.226, 0.089
ID 35-31: * 42   6  166 R-3m           4.10 6c 9e 3b 18h 6c ,  vol=439.5 Å³ 0.821, -6.886, 0.011, 0.182 69.645,  0.465, 10.475, -29.3, 2.9s [best-energy-ok]
ID 36-38: * 42   6  166 R-3m           4.10 6c 9e 3b 18h 6c ,  vol=439.5 Å³ 0.865, -4.842, 0.204, 0.087 73.916,  0.398, 11.799, -31.3, 17.7s
ID 37-40: * 42   6  166 R-3m           4.10 6c 9e 3b 18h 6c ,  vol=439.5 Å³ 0.711, -4.383, 0.086, 0.067
ID 38-41: * 42   6  166 R-3m           4.10 6c 9e 3b 18h 6c ,  vol=439.5 Å³ 0.813, -4.422, 0.278, 0.089 79.649,  0.301, 13.700, -34.1, 3.1s
Metrics: Wr=69.6453, R2=0.4653, Chi2=10.4745, score=-29.2550, accepted=False, E=-6.8861, dE=0.0068

Final refinement results: Wr=69.6453, R2=0.4653, Chi2=10.4745
Best structure saved to 0510/cifs/Match_LiMn2O4_166.cif

[Pair 3/6] vol=439.5 Å³, spg=160, dims=   5.896    14.596: 2 WP choices.
WP #1: spg=160, count=2, dof=14, n_wps=14, wyckoff=[['3a', '3a'], ['3a', '3a', '3a', '3a'], ['3a', '3a', '3a', '3a', '3a', '3a', '3a', '3a']]
WP #2: spg=160, count=41, dof=11, n_wps=8, wyckoff=[['3a', '3a'], ['9b', '3a'], ['9b', '9b', '3a', '3a']]
ID 39-75: * 42  13  160 R3m            4.10 3a 3a 9b 3a 9b 9b 3a 3a ,  vol=439.5 Å³ 0.811, -5.754, 0.133, 0.099 75.557,  0.371, 12.328, -32.1, 1.7s
ID 40-104: * 42  13  160 R3m            4.10 3a 3a 9b 3a 9b 9b 3a 3a ,  vol=439.5 Å³ 0.681, -5.162, 0.132, 0.085

[Pair 4/6] vol=439.5 Å³, spg=152, dims=   5.896    14.596: 1 WP choices.
WP #1: spg=152, count=1, dof=20, n_wps=8, wyckoff=[['3b', '3a'], ['6c', '6c'], ['6c', '6c', '6c', '6c']]
ID 41-6: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.856, -6.702, 0.011, 0.062 76.838,  0.349, 12.750, -32.8, 3.7s
ID 42-11: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.767, -6.346, 0.071, 0.084
ID 43-17: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.710, -6.392, 0.030, 0.067
ID 44-18: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.808, -6.594, 0.043, 0.071 83.327,  0.235, 14.994, -36.0, 18.0s
ID 45-21: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.604, -6.604, 0.010, 0.075
ID 46-32: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.859, -6.442, 0.047, 0.094 77.284,  0.342, 12.898, -33.0, 2.4s
ID 47-39: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.789, -6.787, 0.002, 0.077 88.627,  0.134, 16.962, -38.6, 7.8s
ID 48-40: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.886, -6.419, 0.041, 0.041 78.514,  0.320, 13.312, -33.6, 12.0s
ID 49-42: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.854, -6.702, 0.007, 0.082 84.207,  0.218, 15.313, -36.4, 5.7s
ID 50-47: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.740, -6.723, 0.010, 0.075 88.325,  0.140, 16.847, -38.5, 1.8s
ID 51-48: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.822, -6.534, 0.052, 0.056 69.572,  0.466, 10.452, -29.2, 5.2s
ID 52-54: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.839, -6.459, 0.013, 0.080 72.816,  0.416, 11.450, -30.8, 13.6s
ID 53-55: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.805, -6.460, 0.040, 0.072 86.831,  0.169, 16.282, -37.7, 16.9s
ID 54-58: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.748, -6.453, 0.021, 0.065 87.600,  0.154, 16.571, -38.1, 16.9s
  Refinement failed; continuing search without refined metrics.
ID 55-59: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.806, -6.385, 0.045, 0.074 [refine-failed]
ID 56-63: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.841, -6.607, 0.001, 0.079 79.385,  0.305, 13.609, -34.0, 9.4s
ID 57-64: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.787, -6.442, 0.013, 0.096 80.918,  0.278, 14.140, -34.8, 3.8s
ID 58-66: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.611, -6.425, 0.011, 0.084
ID 59-71: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.831, -6.795, 0.009, 0.084 78.654,  0.318, 13.359, -33.7, 3.3s [best-energy-ok]
ID 60-74: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.710, -6.512, 0.028, 0.084 83.574,  0.230, 15.083, -36.1, 1.5s
ID 61-75: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.864, -6.787, 0.005, 0.098 60.229,  0.600,  7.834, -24.8, 1.8s
ID 62-78: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.866, -6.402, 0.020, 0.096 76.749,  0.351, 12.720, -32.7, 3.1s
ID 63-87: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.634, -6.486, 0.035, 0.080
ID 64-96: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.896, -6.617, 0.014, 0.079 75.776,  0.367, 12.400, -32.2, 2.7s
ID 65-101: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.813, -6.485, 0.021, 0.085 87.123,  0.163, 16.391, -37.9, 7.1s
ID 66-102: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.732, -6.649, 0.025, 0.098 93.098,  0.045, 18.717, -40.9, 47.3s
ID 67-106: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.818, -6.437, 0.008, 0.087 86.314,  0.179, 16.088, -37.5, 2.8s
ID 68-111: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.684, -6.434, 0.016, 0.090
ID 69-114: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.820, -6.616, 0.025, 0.087 88.018,  0.146, 16.730, -38.3, 22.7s
ID 70-116: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.724, -6.794, 0.018, 0.071 89.516,  0.117, 17.304, -39.1, 1.6s
ID 71-120: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.639, -6.609, 0.018, 0.080
ID 72-126: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.734, -6.423, 0.011, 0.064 81.571,  0.267, 14.369, -35.1, 8.3s
ID 73-127: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.840, -6.479, 0.008, 0.071 90.296,  0.101, 17.607, -39.5, 22.3s
ID 74-129: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.866, -6.784, 0.005, 0.080 60.384,  0.598,  7.874, -24.8, 2.2s
ID 75-130: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.860, -6.385, 0.014, 0.095 84.390,  0.215, 15.379, -36.5, 34.9s
ID 76-134: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.736, -6.426, 0.012, 0.058 79.414,  0.305, 13.619, -34.0, 19.3s
  Refinement failed; continuing search without refined metrics.
ID 77-135: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.834, -6.387, 0.034, 0.064 [refine-failed]
ID 78-136: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.884, -6.433, 0.061, 0.076 67.554,  0.497,  9.855, -28.2, 10.2s
ID 79-144: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.862, -6.788, 0.005, 0.066 60.500,  0.597,  7.904, -24.9, 3.4s
ID 80-148: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.706, -6.428, 0.027, 0.084 84.400,  0.215, 15.383, -36.5, 8.8s
ID 81-153: * 42  22  152 P3121          4.10 3b 3a 6c 6c 6c 6c 6c 6c ,  vol=439.5 Å³ 0.838, -6.511, 0.061, 0.086 79.802,  0.298, 13.752, -34.2, 8.8s
Metrics: Wr=78.6538, R2=0.3181, Chi2=13.3595, score=-33.6563, accepted=False, E=-6.7948, dE=0.0981

Final refinement results: Wr=78.6538, R2=0.3181, Chi2=13.3595
Best structure saved to 0510/cifs/Match_LiMn2O4_152.cif

[Pair 5/6] vol=880.9 Å³, spg=166, dims=   5.898    29.244: 1 WP choices.
WP #1: spg=166, count=1, dof=10, n_wps=9, wyckoff=[['6c', '6c'], ['18h', '3b', '3a'], ['18h', '18h', '6c', '6c']]
ID 82-4: * 84  12  166 R-3m           4.09 6c 6c 18h 3b 3a 18h 18h 6c 6c ,  vol=880.9 Å³ 0.837, -5.917, 0.186, 0.409 77.793,  0.333, 13.069, -33.2, 55.2s
ID 83-124: * 84  12  166 R-3m           4.09 6c 6c 18h 3b 3a 18h 18h 6c 6c ,  vol=880.9 Å³ 0.808, -6.400, 0.044, 0.094 77.780,  0.333, 13.064, -33.2, 4.1s
ID 84-170: * 84  12  166 R-3m           4.09 6c 6c 18h 3b 3a 18h 18h 6c 6c ,  vol=880.9 Å³ 0.819, -5.439, 0.082, 0.093 79.107,  0.310, 13.514, -33.9, 6.1s
ID 85-215: * 84  12  166 R-3m           4.09 6c 6c 18h 3b 3a 18h 18h 6c 6c ,  vol=880.9 Å³ 0.808, -5.236, 0.160, 0.089 79.291,  0.307, 13.577, -34.0, 4.4s

[Pair 6/6] vol=880.9 Å³, spg=160, dims=   5.898    29.244: 1 WP choices.
WP #1: spg=160, count=1, dof=22, n_wps=16, wyckoff=[['3a', '3a', '3a', '3a'], ['9b', '9b', '3a', '3a'], ['9b', '9b', '9b', '9b', '3a', '3a', '3a', '3a']]
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 1m 56.7s
  2) Structure inference: 1h 56m 50.4s
  Total: 1h 58m 47.2s
No acceptance; return best result in spg=148
Best inferred-SG score observed: -28.8316