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Fe2LiO8P2_5

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaFe2LiO8P2
Crystal Systemmonoclinic
Input SG5
Solved SG5
R20.9981
Chi20.0322
Rwp/Wr4.1808
Statusaccepted
Valid Structures163
Candidates49
Total Time2h 14m 28.0s
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Search Details

Phase 1 SGs44
Phase 2 Pairs8
Refined Structures37
Refine Failures15
Reached maximum structure limit and Stop further generation.
Log Preview

ID 91-35: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.683, -6.815, 0.009, 0.070
ID 92-36: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.584, -5.909, 0.042, 0.070
ID 93-37: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.820, -6.064, 0.010, 0.099 66.192,  0.524,  8.074, -27.3, 33.0s
ID 94-42: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.635, -6.046, 0.021, 0.069
ID 95-49: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.641, -6.423, 0.035, 0.146
  Refinement failed; continuing search without refined metrics.
ID 96-55: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.854, -6.301, 0.012, 0.071 [refine-failed]
ID 97-57: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.667, -6.788, 0.015, 0.068
ID 98-61: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.798, -6.407, 0.016, 0.141 79.075,  0.320, 11.522, -33.5, 39.9s
ID 99-62: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.732, -6.064, 0.008, 0.160
ID 100-66: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.548, -5.921, 0.003, 0.097
ID 101-68: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.734, -6.504, 0.008, 0.056 84.243,  0.228, 13.078, -36.0, 6.2s
ID 102-70: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.635, -5.955, 0.007, 0.073
ID 103-71: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.804, -6.270, 0.026, 0.087 65.634,  0.532,  7.938, -27.0, 16.9s
ID 104-73: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.604, -6.014, 0.007, 0.084
ID 105-74: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.667, -6.777, 0.012, 0.076
  Refinement failed; continuing search without refined metrics.
ID 106-75: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.803, -6.779, 0.017, 0.062 [refine-failed]
ID 107-78: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.622, -5.937, 0.000, 0.088
ID 108-80: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.564, -5.775, 0.042, 0.077
ID 109-83: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.712, -5.989, 0.004, 0.083
ID 110-88: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.606, -6.031, 0.018, 0.098
ID 111-91: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.572, -5.856, 0.016, 0.092
ID 112-95: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.426, -5.409, 0.007, 0.080
ID 113-96: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.579, -6.786, 0.012, 0.087
ID 114-102: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.675, -6.827, 0.018, 0.097
ID 115-103: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.672, -6.825, 0.012, 0.077
ID 116-106: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.684, -6.764, 0.020, 0.080
ID 117-107: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.616, -6.710, 0.041, 0.135
ID 118-108: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.447, -6.357, 0.016, 0.068
ID 119-114: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.684, -6.794, 0.008, 0.077
ID 120-117: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.684, -6.808, 0.014, 0.095
ID 121-118: * 26  23    5 C2             2.77 4c 2b 4c 4c 4c 4c 4c ,  vol=370.6 Å³ 0.726, -6.438, 0.002, 0.080 80.559,  0.294, 11.959, -34.2, 16.7s
WP #2: spg=5, count=1, dof=18, n_wps=8, wyckoff=[['4c'], ['2a'], ['4c', '4c', '4c', '4c'], ['2b', '2a']]
ID 122-2: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.901, -6.776, 0.013, 0.079 66.790,  0.515,  8.220, -27.6, 19.2s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 123-3: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.809, -6.569, 0.016, 0.090 [refine-failed]
ID 124-5: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.827, -5.774, 0.033, 0.086 70.341,  0.462,  9.118, -29.3, 25.4s
ID 125-8: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.888, -6.754, 0.001, 0.088 66.670,  0.517,  8.191, -27.5, 4.5s [best-energy-ok]
ID 126-15: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.750, -5.964, 0.010, 0.086
ID 127-20: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.462, -5.831, 0.000, 0.088
  Refinement failed; continuing search without refined metrics.
ID 128-22: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.846, -5.860, 0.031, 0.066 [refine-failed]
ID 129-23: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.944, -6.769, 0.003, 0.089 52.414,  0.701,  5.062, -20.9, 21.1s [best-energy-ok]
ID 130-29: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.904, -6.882, 0.000, 0.069 21.310,  0.951,  0.837, -7.3, 15.4s [best-energy-ok]
ID 131-32: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.413, -6.322, 0.040, 0.094
  Refinement failed; continuing search without refined metrics.
ID 132-33: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.933, -5.903, 0.013, 0.096 [refine-failed]
ID 133-34: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.837, -6.084, 0.037, 0.220 62.822,  0.571,  7.273, -25.7, 19.7s
ID 134-37: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.936, -6.853, 0.011, 0.162  4.993,  0.997,  0.046, -0.5, 11.2s [best-energy-ok]
ID 135-41: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.879, -5.898, 0.006, 0.070 61.562,  0.588,  6.984, -25.1, 36.9s
ID 136-42: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.905, -6.882, 0.001, 0.080 11.234,  0.986,  0.233, -3.1, 13.7s
ID 137-46: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.470, -6.452, 0.014, 0.073
  Refinement failed; continuing search without refined metrics.
ID 138-48: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.928, -6.383, 0.008, 0.079 [refine-failed]
ID 139-49: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.906, -6.883, 0.002, 0.078 22.877,  0.943,  0.964, -7.9, 25.8s
  Refinement failed; continuing search without refined metrics.
ID 140-52: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.938, -6.874, 0.006, 0.066 [refine-failed]
ID 141-56: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.909, -6.885, 0.002, 0.075 11.108,  0.987,  0.227, -3.0, 17.2s
ID 142-57: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.903, -6.883, 0.003, 0.063  9.994,  0.989,  0.184, -2.6, 12.4s
ID 143-61: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.943, -6.769, 0.000, 0.115 53.091,  0.693,  5.194, -21.2, 4.5s
ID 144-62: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.937, -6.858, 0.013, 0.118  4.288,  0.998,  0.034, -0.2, 43.7s [best-energy-ok]
ID 145-64: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.731, -5.890, 0.002, 0.076
ID 146-68: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.896, -5.911, 0.002, 0.083 11.257,  0.986,  0.234, -3.1, 13.0s
ID 147-71: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.756, -6.044, 0.003, 0.067
ID 148-73: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.355, -6.385, 0.011, 0.079
ID 149-75: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.916, -6.796, 0.010, 0.096 61.433,  0.590,  6.954, -25.1, 22.8s
ID 150-77: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.884, -6.711, 0.021, 0.090 72.871,  0.423,  9.785, -30.5, 16.0s
  Refinement failed; continuing search without refined metrics.
ID 151-79: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.934, -6.402, 0.007, 0.073 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 152-80: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.835, -5.847, 0.021, 0.082 [refine-failed]
ID 153-88: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.712, -5.899, 0.003, 0.073
ID 154-91: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.791, -6.385, 0.004, 0.086 75.677,  0.377, 10.553, -31.8, 31.7s
ID 155-94: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.595, -5.672, 0.003, 0.060
ID 156-95: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.937, -6.874, 0.007, 0.088  4.181,  0.998,  0.032, -0.2, 58.9s [best-energy-ok]
ID 157-99: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.747, -6.035, 0.028, 0.086
ID 158-102: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.933, -6.266, 0.006, 0.064 53.739,  0.686,  5.322, -21.5, 5.3s
  Refinement failed; continuing search without refined metrics.
ID 159-103: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.913, -5.892, 0.002, 0.065 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 160-105: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.928, -6.784, 0.013, 0.060 [refine-failed]
ID 161-106: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.899, -6.755, 0.001, 0.076 51.370,  0.713,  4.863, -20.5, 31.8s
ID 162-110: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.434, -6.440, 0.011, 0.062
ID 163-114: * 26  22    5 C2             2.77 4c 2a 4c 4c 4c 4c 2b 2a ,  vol=370.6 Å³ 0.906, -6.883, 0.002, 0.094  9.604,  0.990,  0.170, -2.4, 16.3s
Metrics: Wr=4.1808, R2=0.9981, Chi2=0.0322, score=-0.1816, accepted=True, E=-6.8736, dE=0.0111
Early stop: excellent solution found.

Final refinement results: Wr=4.1808, R2=0.9981, Chi2=0.0322
Best structure saved to 0518/cifs/Match_Fe2LiO8P2_5.cif
Accepted solution: spg=5, Wr=4.1808, R2=0.9981, Chi2=0.0322, score=-0.1816, E=-6.8736, dE=0.0111, 
Good fit found early: spg=5, R2=0.9981, Chi2=0.0322, dE_global=0.0111. Stopping search after pair 2/8 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 15m 26.6s
  2) Structure inference: 1h 59m 01.4s
  Total: 2h 14m 28.0s
Best solution: spg=5, Wr=4.1808, R2=0.9981, Chi2=0.0322, score=-0.1816, E=-6.8736, dE=0.0111, 
Return best result in spg=5.
Best inferred-SG score observed: -0.1816