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LiMg4Si2_123

Solved Structure

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FormulaLiMg4Si2
Crystal Systemtetragonal
Input SG123
Solved SG31
R20.9911
Chi20.1151
Rwp/Wr8.5061
Statusaccepted
Valid Structures101
Candidates89
Total Time34m 02.3s
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Search Details

Phase 1 SGs160
Phase 2 Pairs56
Refined Structures12
Refine Failures13
Reached maximum structure limit and Stop further generation.
Log Preview

ID 36-22: * 14   9   55 Pbam           1.96 2c 4h 4g 4h ,  vol=271.9 Å³ 0.359, -1.897, 0.094, 0.359
ID 37-23: * 14   9   55 Pbam           1.96 2c 4h 4g 4h ,  vol=271.9 Å³ 0.372, -1.909, 0.095, 0.260
ID 38-24: * 14   9   55 Pbam           1.96 2c 4h 4g 4h ,  vol=271.9 Å³ 0.377, -1.911, 0.095, 0.079
ID 39-26: * 14   9   55 Pbam           1.96 2c 4h 4g 4h ,  vol=271.9 Å³ 0.371, -1.904, 0.095, 0.083
ID 40-27: * 14   9   55 Pbam           1.96 2c 4h 4g 4h ,  vol=271.9 Å³ 0.371, -1.904, 0.095, 0.053
ID 41-29: * 14   9   55 Pbam           1.96 2c 4h 4g 4h ,  vol=271.9 Å³ 0.379, -1.911, 0.095, 0.029
ID 42-30: * 14   9   55 Pbam           1.96 2c 4h 4g 4h ,  vol=271.9 Å³ 0.330, -1.774, 0.098, 0.086
ID 43-31: * 14   9   55 Pbam           1.96 2c 4h 4g 4h ,  vol=271.9 Å³ 0.379, -1.894, 0.094, 0.093
ID 44-35: * 14   9   55 Pbam           1.96 2c 4h 4g 4h ,  vol=271.9 Å³ 0.368, -1.922, 0.095, 0.084
ID 45-36: * 14   9   55 Pbam           1.96 2c 4h 4g 4h ,  vol=271.9 Å³ 0.370, -1.922, 0.095, 0.306

[Pair 3/56] vol=271.9 Å³, spg=59, dims=   6.530     6.452     6.454: 1 WP choices.
WP #1: spg=59, count=1, dof=7, n_wps=5, wyckoff=[['2a'], ['4e', '2b', '2a'], ['4e']]
ID 46-1: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.338, -1.924, 0.112, 0.065
ID 47-6: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.428, -2.009, 0.079, 0.083
ID 48-8: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.424, -1.992, 0.078, 0.091
ID 49-9: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.415, -1.925, 0.113, 0.080
ID 50-11: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.450, -1.846, 0.124, 0.100
ID 51-14: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.460, -1.920, 0.114, 0.092
ID 52-15: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.303, -2.095, 0.076, 0.079
ID 53-16: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.458, -1.993, 0.077, 0.084
ID 54-17: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.474, -1.987, 0.077, 0.081
ID 55-19: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.465, -1.690, 0.121, 0.118
ID 56-20: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.458, -2.108, 0.079, 0.100
ID 57-23: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.393, -2.063, 0.081, 0.074
ID 58-24: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.386, -1.911, 0.112, 0.070
ID 59-26: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.353, -1.917, 0.110, 0.090
ID 60-27: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.357, -1.916, 0.110, 0.088
ID 61-28: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.496, -1.914, 0.112, 0.092
ID 62-30: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.382, -2.118, 0.074, 0.099
ID 63-33: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.380, -2.118, 0.075, 0.086
ID 64-37: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.356, -1.916, 0.109, 0.098
ID 65-40: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.427, -2.008, 0.079, 0.073
ID 66-41: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.357, -1.927, 0.112, 0.093
ID 67-42: * 14  10   59 Pmmn           1.96 2a 4e 2b 2a 4e ,  vol=271.9 Å³ 0.429, -1.660, 0.126, 0.099

[Pair 4/56] vol=271.9 Å³, spg=31, dims=   6.530     6.452     6.454: 1 WP choices.
WP #1: spg=31, count=1, dof=12, n_wps=5, wyckoff=[['2a'], ['4b', '2a', '2a'], ['4b']]
ID 68-4: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.899, -2.619, 0.012, 0.067 10.144,  0.987,  0.164, -2.6, 12.9s [best-energy-ok]
ID 69-6: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.807, -2.606, 0.022, 0.056 54.323,  0.637,  4.695, -21.7, 5.0s
ID 70-8: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.483, -2.553, 0.035, 0.080
  Refinement failed; continuing search without refined metrics.
ID 71-9: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.847, -2.604, 0.016, 0.094 [refine-failed]
ID 72-10: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.886, -2.618, 0.013, 0.095  9.828,  0.988,  0.154, -2.5, 11.8s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 73-12: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.846, -2.589, 0.016, 0.090 [refine-failed]
ID 74-18: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.904, -2.606, 0.018, 0.089  8.628,  0.991,  0.118, -2.0, 12.1s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 75-19: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.848, -2.600, 0.026, 0.077 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 76-20: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.860, -2.639, 0.009, 0.095 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 77-24: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.849, -2.601, 0.026, 0.068 [refine-failed]
ID 78-25: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.485, -2.594, 0.018, 0.085
ID 79-29: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.890, -2.618, 0.012, 0.094  9.455,  0.989,  0.142, -2.3, 13.5s
ID 80-30: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.518, -2.583, 0.026, 0.092
  Refinement failed; continuing search without refined metrics.
ID 81-33: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.852, -2.649, 0.006, 0.078 [refine-failed]
ID 82-35: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.821, -2.606, 0.022, 0.080 52.467,  0.661,  4.380, -20.9, 47.4s
  Refinement failed; continuing search without refined metrics.
ID 83-37: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.846, -2.649, 0.006, 0.060 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 84-39: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.864, -2.639, 0.009, 0.092 [refine-failed]
ID 85-40: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.411, -2.629, 0.013, 0.078
ID 86-43: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.476, -2.589, 0.018, 0.075
ID 87-45: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.481, -2.497, 0.045, 0.074
ID 88-47: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.818, -2.605, 0.023, 0.088 53.177,  0.652,  4.499, -21.2, 51.2s
ID 89-49: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.807, -2.606, 0.021, 0.077 53.934,  0.642,  4.628, -21.5, 9.3s
  Refinement failed; continuing search without refined metrics.
ID 90-50: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.851, -2.600, 0.025, 0.076 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 91-53: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.861, -2.648, 0.006, 0.067 [refine-failed]
ID 92-54: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.922, -2.607, 0.012, 0.087  8.506,  0.991,  0.115, -1.9, 12.3s [best-energy-ok]
ID 93-56: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.848, -2.589, 0.016, 0.075 35.030,  0.849,  1.952, -13.1, 52.1s
ID 94-58: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.434, -2.632, 0.014, 0.092
ID 95-59: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.902, -2.618, 0.013, 0.069  9.222,  0.990,  0.135, -2.2, 6.3s
ID 96-62: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.522, -2.589, 0.024, 0.084
ID 97-65: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.433, -2.624, 0.024, 0.090
  Refinement failed; continuing search without refined metrics.
ID 98-68: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.852, -2.648, 0.005, 0.090 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 99-69: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.851, -2.588, 0.015, 0.081 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 100-70: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.843, -2.603, 0.017, 0.080 [refine-failed]
ID 101-72: * 14  15   31 Pmn21          1.96 2a 4b 2a 2a 4b ,  vol=271.9 Å³ 0.797, -2.605, 0.022, 0.093 55.541,  0.620,  4.908, -22.3, 17.1s
Metrics: Wr=8.5061, R2=0.9911, Chi2=0.1151, score=-1.9388, accepted=True, E=-2.6073, dE=0.0418
Early stop: excellent solution found.

Final refinement results: Wr=8.5061, R2=0.9911, Chi2=0.1151
Best structure saved to 0510/cifs/Match_LiMg4Si2_31.cif
Accepted solution: spg=31, Wr=8.5061, R2=0.9911, Chi2=0.1151, score=-1.9388, E=-2.6073, dE=0.0418, 
Good fit found early: spg=31, R2=0.9911, Chi2=0.1151, dE_global=0.0418. Stopping search after pair 4/56 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 4m 15.6s
  2) Structure inference: 29m 46.7s
  Total: 34m 02.3s
Best solution: spg=31, Wr=8.5061, R2=0.9911, Chi2=0.1151, score=-1.9388, E=-2.6073, dE=0.0418, 
Return best result in spg=31.
Best inferred-SG score observed: -1.9388