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Ag3Ir2LiO6_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaAg3Ir2LiO6
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9989
Chi20.0226
Rwp/Wr3.2189
Statusaccepted
Valid Structures85
Candidates53
Total Time3h 4m 43.5s
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Search Details

Phase 1 SGs68
Phase 2 Pairs13
Refined Structures25
Refine Failures6
Reached maximum structure limit and Stop further generation.
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ID 20-35: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.0 Å³ 0.762, -5.448, 0.019, 0.094 81.461,  0.310, 14.474, -35.0, 5.7s
ID 21-36: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.0 Å³ 0.753, -5.398, 0.011, 0.071 79.409,  0.344, 13.754, -34.0, 4.3s [best-energy-ok]
ID 22-41: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.0 Å³ 0.760, -4.876, 0.046, 0.068
ID 23-42: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.0 Å³ 0.762, -5.448, 0.018, 0.075 81.495,  0.309, 14.486, -35.0, 4.4s
ID 24-47: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.0 Å³ 0.762, -5.448, 0.018, 0.091 81.423,  0.311, 14.460, -35.0, 5.4s
Metrics: Wr=79.4086, R2=0.3442, Chi2=13.7535, score=-33.9978, accepted=False, E=-5.3984, dE=0.0496

Final refinement results: Wr=79.4086, R2=0.3442, Chi2=13.7535
Best structure saved to 0518/cifs/Match_Ag3Ir2LiO6_12.cif
WP #6: spg=12, count=1, dof=7, n_wps=6, wyckoff=[['4e', '2a'], ['4i'], ['2b'], ['8j', '4i']]
ID 25-3: * 24  11   12 C2/m           8.52 4e 2a 4i 2b 8j 4i ,  vol=316.0 Å³ 0.636, -5.003, 0.016, 0.072
ID 26-6: * 24  11   12 C2/m           8.52 4e 2a 4i 2b 8j 4i ,  vol=316.0 Å³ 0.592, -4.882, 0.068, 0.069
ID 27-15: * 24  11   12 C2/m           8.52 4e 2a 4i 2b 8j 4i ,  vol=316.0 Å³ 0.605, -5.102, 0.044, 0.079
ID 28-16: * 24  11   12 C2/m           8.52 4e 2a 4i 2b 8j 4i ,  vol=316.0 Å³ 0.606, -5.102, 0.041, 0.089
ID 29-18: * 24  11   12 C2/m           8.52 4e 2a 4i 2b 8j 4i ,  vol=316.0 Å³ 0.635, -5.003, 0.017, 0.082
ID 30-24: * 24  11   12 C2/m           8.52 4e 2a 4i 2b 8j 4i ,  vol=316.0 Å³ 0.635, -5.003, 0.019, 0.084
ID 31-30: * 24  11   12 C2/m           8.52 4e 2a 4i 2b 8j 4i ,  vol=316.0 Å³ 0.629, -5.033, 0.041, 0.067
ID 32-35: * 24  11   12 C2/m           8.52 4e 2a 4i 2b 8j 4i ,  vol=316.0 Å³ 0.605, -5.102, 0.044, 0.074
ID 33-39: * 24  11   12 C2/m           8.52 4e 2a 4i 2b 8j 4i ,  vol=316.0 Å³ 0.665, -4.864, 0.048, 0.047
ID 34-40: * 24  11   12 C2/m           8.52 4e 2a 4i 2b 8j 4i ,  vol=316.0 Å³ 0.605, -5.102, 0.044, 0.056
ID 35-41: * 24  11   12 C2/m           8.52 4e 2a 4i 2b 8j 4i ,  vol=316.0 Å³ 0.644, -4.968, 0.057, 0.094
ID 36-44: * 24  11   12 C2/m           8.52 4e 2a 4i 2b 8j 4i ,  vol=316.0 Å³ 0.624, -4.701, 0.111, 0.373
WP #7: spg=12, count=2, dof=7, n_wps=6, wyckoff=[['4e', '2b'], ['4i'], ['2c'], ['8j', '4i']]
ID 37-2: * 24  11   12 C2/m           8.52 4e 2b 4i 2c 8j 4i ,  vol=316.0 Å³ 0.454, -4.214, 0.018, 0.089
ID 38-3: * 24  11   12 C2/m           8.52 4e 2b 4i 2c 8j 4i ,  vol=316.0 Å³ 0.667, -4.991, 0.081, 0.046
ID 39-6: * 24  11   12 C2/m           8.52 4e 2b 4i 2c 8j 4i ,  vol=316.0 Å³ 0.670, -4.991, 0.078, 0.075
ID 40-8: * 24  11   12 C2/m           8.52 4e 2b 4i 2c 8j 4i ,  vol=316.0 Å³ 0.585, -4.676, 0.070, 0.075
ID 41-12: * 24  11   12 C2/m           8.52 4e 2b 4i 2c 8j 4i ,  vol=316.0 Å³ 0.573, -5.012, 0.066, 0.084
ID 42-13: * 24  11   12 C2/m           8.52 4e 2b 4i 2c 8j 4i ,  vol=316.0 Å³ 0.432, -4.899, 0.078, 0.061
ID 43-17: * 24  11   12 C2/m           8.52 4e 2b 4i 2c 8j 4i ,  vol=316.0 Å³ 0.600, -4.911, 0.083, 0.082
ID 44-18: * 24  11   12 C2/m           8.52 4e 2b 4i 2c 8j 4i ,  vol=316.0 Å³ 0.575, -5.012, 0.067, 0.078
ID 45-24: * 24  11   12 C2/m           8.52 4e 2b 4i 2c 8j 4i ,  vol=316.0 Å³ 0.462, -4.778, 0.080, 0.145
ID 46-25: * 24  11   12 C2/m           8.52 4e 2b 4i 2c 8j 4i ,  vol=316.0 Å³ 0.445, -4.255, 0.013, 0.093
ID 47-30: * 24  11   12 C2/m           8.52 4e 2b 4i 2c 8j 4i ,  vol=316.0 Å³ 0.601, -4.913, 0.088, 0.047
ID 48-32: * 24  11   12 C2/m           8.52 4e 2b 4i 2c 8j 4i ,  vol=316.0 Å³ 0.401, -4.515, 0.075, 0.070
ID 49-35: * 24  11   12 C2/m           8.52 4e 2b 4i 2c 8j 4i ,  vol=316.0 Å³ 0.636, -4.990, 0.091, 0.047
ID 50-37: * 24  11   12 C2/m           8.52 4e 2b 4i 2c 8j 4i ,  vol=316.0 Å³ 0.669, -4.989, 0.081, 0.083
ID 51-39: * 24  11   12 C2/m           8.52 4e 2b 4i 2c 8j 4i ,  vol=316.0 Å³ 0.619, -4.552, 0.133, 0.082
ID 52-42: * 24  11   12 C2/m           8.52 4e 2b 4i 2c 8j 4i ,  vol=316.0 Å³ 0.379, -4.660, 0.128, 0.083
ID 53-43: * 24  11   12 C2/m           8.52 4e 2b 4i 2c 8j 4i ,  vol=316.0 Å³ 0.678, -4.968, 0.101, 0.319
WP #8: spg=12, count=4, dof=7, n_wps=6, wyckoff=[['4e', '2d'], ['4i'], ['2a'], ['8j', '4i']]
ID 54-3: * 24  11   12 C2/m           8.52 4e 2d 4i 2a 8j 4i ,  vol=316.0 Å³ 0.597, -4.484, 0.039, 0.286
ID 55-15: * 24  11   12 C2/m           8.52 4e 2d 4i 2a 8j 4i ,  vol=316.0 Å³ 0.585, -4.967, 0.062, 0.050
ID 56-16: * 24  11   12 C2/m           8.52 4e 2d 4i 2a 8j 4i ,  vol=316.0 Å³ 0.578, -4.959, 0.058, 0.149
ID 57-18: * 24  11   12 C2/m           8.52 4e 2d 4i 2a 8j 4i ,  vol=316.0 Å³ 0.564, -5.015, 0.085, 0.096
ID 58-19: * 24  11   12 C2/m           8.52 4e 2d 4i 2a 8j 4i ,  vol=316.0 Å³ 0.562, -4.929, 0.074, 0.057
ID 59-21: * 24  11   12 C2/m           8.52 4e 2d 4i 2a 8j 4i ,  vol=316.0 Å³ 0.550, -4.908, 0.124, 0.062
ID 60-24: * 24  11   12 C2/m           8.52 4e 2d 4i 2a 8j 4i ,  vol=316.0 Å³ 0.537, -4.804, 0.073, 0.090
ID 61-30: * 24  11   12 C2/m           8.52 4e 2d 4i 2a 8j 4i ,  vol=316.0 Å³ 0.536, -4.800, 0.070, 0.494
ID 62-35: * 24  11   12 C2/m           8.52 4e 2d 4i 2a 8j 4i ,  vol=316.0 Å³ 0.546, -4.908, 0.118, 0.081
ID 63-39: * 24  11   12 C2/m           8.52 4e 2d 4i 2a 8j 4i ,  vol=316.0 Å³ 0.566, -5.016, 0.082, 0.093
ID 64-40: * 24  11   12 C2/m           8.52 4e 2d 4i 2a 8j 4i ,  vol=316.0 Å³ 0.582, -4.967, 0.061, 0.071
ID 65-41: * 24  11   12 C2/m           8.52 4e 2d 4i 2a 8j 4i ,  vol=316.0 Å³ 0.586, -4.967, 0.065, 0.081

[Pair 2/13] vol=316.1 Å³, spg=12, dims=   5.352     9.245     6.634    74.390: 8 WP choices.
WP #1: spg=12, count=1, dof=10, n_wps=7, wyckoff=[['4i', '2a'], ['4i'], ['2c'], ['4i', '4i', '4i']]
WP #2: spg=12, count=1, dof=10, n_wps=7, wyckoff=[['4i', '2c'], ['4i'], ['2b'], ['4i', '4i', '4i']]
WP #3: spg=12, count=1, dof=9, n_wps=6, wyckoff=[['4i', '2c'], ['4i'], ['2d'], ['8j', '4i']]
ID 66-21: * 24  13   12 C2/m           8.52 4i 2c 4i 2d 8j 4i ,  vol=316.1 Å³ 0.546, -3.926, 0.274, 0.074
WP #4: spg=12, count=1, dof=9, n_wps=6, wyckoff=[['4i', '2d'], ['4i'], ['2a'], ['8j', '4i']]
ID 67-21: * 24  13   12 C2/m           8.52 4i 2d 4i 2a 8j 4i ,  vol=316.1 Å³ 0.440, -4.169, 0.228, 0.075
ID 68-25: * 24  13   12 C2/m           8.52 4i 2d 4i 2a 8j 4i ,  vol=316.1 Å³ 0.522, -4.059, 0.288, 0.087
WP #5: spg=12, count=1, dof=7, n_wps=6, wyckoff=[['4h', '2c'], ['4g'], ['2b'], ['8j', '4i']]
ID 69-2: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.1 Å³ 0.984, -5.107, 0.052, 0.095  3.413,  0.999,  0.025, 0.1, 8.5s
  Refinement failed; continuing search without refined metrics.
ID 70-3: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.1 Å³ 0.937, -5.010, 0.049, 0.066 [refine-failed]
ID 71-13: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.1 Å³ 0.954, -5.377, 0.009, 0.065  3.224,  0.999,  0.023, 0.2, 17.0s [best-energy-ok]
ID 72-16: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.1 Å³ 0.983, -5.107, 0.053, 0.073  3.653,  0.999,  0.029, 0.0, 8.4s
ID 73-18: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.1 Å³ 0.961, -4.940, 0.056, 0.074  4.697,  0.998,  0.048, -0.4, 52.8s
ID 74-19: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.1 Å³ 0.954, -5.375, 0.015, 0.263  6.856,  0.995,  0.103, -1.3, 11.1s
ID 75-22: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.1 Å³ 0.959, -4.939, 0.060, 0.082  3.617,  0.999,  0.029, 0.0, 54.4s
  Refinement failed; continuing search without refined metrics.
ID 76-24: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.1 Å³ 0.822, -4.900, 0.140, 0.089 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 77-25: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.1 Å³ 0.917, -5.126, 0.037, 0.073 [refine-failed]
ID 78-29: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.1 Å³ 0.961, -4.939, 0.058, 0.083  3.620,  0.999,  0.029, 0.0, 59.0s
ID 79-30: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.1 Å³ 0.946, -4.950, 0.048, 0.407  3.624,  0.999,  0.029, 0.0, 47.2s
ID 80-32: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.1 Å³ 0.992, -5.505, 0.003, 0.059  3.223,  0.999,  0.023, 0.2, 5.5s [best-energy-ok]
ID 81-35: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.1 Å³ 0.992, -5.504, 0.001, 0.112  3.219,  0.999,  0.023, 0.2, 5.6s [best-energy-ok]
ID 82-36: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.1 Å³ 0.954, -5.377, 0.009, 0.067  3.227,  0.999,  0.023, 0.2, 9.4s
  Refinement failed; continuing search without refined metrics.
ID 83-41: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.1 Å³ 0.956, -4.940, 0.060, 0.086 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 84-42: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.1 Å³ 0.933, -5.161, 0.035, 0.098 [refine-failed]
ID 85-47: * 24  11   12 C2/m           8.52 4h 2c 4g 2b 8j 4i ,  vol=316.1 Å³ 0.954, -5.378, 0.009, 0.072  3.225,  0.999,  0.023, 0.2, 17.4s
Metrics: Wr=3.2189, R2=0.9989, Chi2=0.0226, score=0.2063, accepted=True, E=-5.5043, dE=0.0002
Early stop: excellent solution found.

Final refinement results: Wr=3.2189, R2=0.9989, Chi2=0.0226
Best structure saved to 0518/cifs/Match_Ag3Ir2LiO6_12.cif
Accepted solution: spg=12, Wr=3.2189, R2=0.9989, Chi2=0.0226, score=0.2063, E=-5.5043, dE=0.0002, 
Good fit found early: spg=12, R2=0.9989, Chi2=0.0226, dE_global=0.0002. Stopping search after pair 2/13 and 5 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 7m 07.0s
  2) Structure inference: 2h 57m 36.6s
  Total: 3h 4m 43.5s
Best solution: spg=12, Wr=3.2189, R2=0.9989, Chi2=0.0226, score=0.2063, E=-5.5043, dE=0.0002, 
Return best result in spg=12.
Best inferred-SG score observed: 0.2063