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Cl2Fe2LiO2_25

Solved Structure

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Energy-R2 Fit

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FormulaCl2Fe2LiO2
Crystal Systemorthorhombic
Input SG25
Solved SG25
R20.9973
Chi20.0279
Rwp/Wr4.9455
Statusaccepted
Valid Structures112
Candidates990
Total Time3h 2m 16.9s
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Search Details

Phase 1 SGs150
Phase 2 Pairs303
Refined Structures51
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID 36-3: * 14   9   51 Pmma           3.17 4g 2f 2e 2f 2f 2e ,  vol=232.3 Å³ 0.708, -3.027, 0.185, 0.233
ID 37-8: * 14   9   51 Pmma           3.17 4g 2f 2e 2f 2f 2e ,  vol=232.3 Å³ 0.603, -2.630, 0.198, 0.129
ID 38-13: * 14   9   51 Pmma           3.17 4g 2f 2e 2f 2f 2e ,  vol=232.3 Å³ 0.711, -3.033, 0.182, 0.095
ID 39-16: * 14   9   51 Pmma           3.17 4g 2f 2e 2f 2f 2e ,  vol=232.3 Å³ 0.671, -3.006, 0.183, 0.311
ID 40-23: * 14   9   51 Pmma           3.17 4g 2f 2e 2f 2f 2e ,  vol=232.3 Å³ 0.621, -2.653, 0.189, 0.117

[Pair 5/303] vol=116.1 Å³, spg=25, dims=   3.997     3.438     8.447: 6 WP choices.
WP #1: spg=25, count=1, dof=7, n_wps=7, wyckoff=[['1c', '1b'], ['1d', '1a'], ['1d'], ['1d', '1a']]
ID 41-4: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.846, -4.669, 0.016, 0.134 14.326,  0.978,  0.234, -4.3, 6.2s [best-energy-ok]
ID 42-7: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.789, -4.168, 0.013, 0.056 59.145,  0.621,  3.986, -23.5, 3.7s
ID 43-8: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.750, -4.224, 0.010, 0.095 66.159,  0.526,  4.987, -26.7, 16.3s
ID 44-11: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.784, -4.127, 0.035, 0.066 56.878,  0.649,  3.686, -22.5, 2.7s
ID 45-12: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.762, -4.723, 0.005, 0.095 64.595,  0.548,  4.754, -26.0, 2.3s
ID 46-14: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.799, -4.364, 0.005, 0.172 53.114,  0.694,  3.215, -20.8, 1.3s
ID 47-15: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.886, -4.214, 0.035, 0.099 16.076,  0.972,  0.294, -5.0, 4.1s
ID 48-16: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.450, -4.347, 0.052, 0.064
ID 49-18: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.830, -4.252, 0.031, 0.072 51.682,  0.710,  3.044, -20.2, 1.8s
ID 50-21: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.883, -4.139, 0.061, 0.094 34.516,  0.871,  1.357, -12.8, 9.3s
ID 51-24: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.825, -4.327, 0.022, 0.100 10.294,  0.989,  0.121, -2.7, 4.0s
ID 52-26: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.904, -3.806, 0.057, 0.097 14.147,  0.978,  0.228, -4.2, 2.8s
ID 53-27: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.808, -4.685, 0.052, 0.429 53.909,  0.685,  3.311, -21.2, 2.3s
ID 54-28: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.836, -4.459, 0.022, 0.468 35.196,  0.866,  1.412, -13.1, 8.4s
ID 55-30: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.857, -4.809, 0.012, 0.091 33.962,  0.875,  1.314, -12.5, 8.3s
ID 56-32: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.826, -4.133, 0.008, 0.087 52.315,  0.703,  3.119, -20.5, 2.1s
ID 57-33: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.862, -4.837, 0.024, 0.067 30.959,  0.896,  1.092, -11.3, 8.3s
ID 58-34: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.858, -4.809, 0.011, 0.098 33.319,  0.880,  1.265, -12.3, 8.9s
ID 59-35: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.768, -3.765, 0.036, 0.081
ID 60-37: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.799, -4.365, 0.006, 0.099 55.229,  0.669,  3.476, -21.8, 1.5s
ID 61-38: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.678, -4.701, 0.023, 0.096
ID 62-39: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.582, -4.200, 0.013, 0.100
ID 63-42: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.658, -4.445, 0.009, 0.094
ID 64-43: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.855, -4.809, 0.013, 0.092 30.556,  0.899,  1.064, -11.1, 8.5s
ID 65-44: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.871, -3.737, 0.021, 0.095 34.842,  0.868,  1.383, -12.9, 6.5s
ID 66-45: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.713, -4.149, 0.016, 0.096
ID 67-46: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.848, -4.693, 0.002, 0.090 10.048,  0.989,  0.115, -2.6, 3.2s
ID 68-47: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.864, -4.640, 0.021, 0.091  8.583,  0.992,  0.084, -2.0, 4.6s
ID 69-49: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.584, -4.200, 0.010, 0.086
ID 70-50: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.457, -4.106, 0.046, 0.073
ID 71-51: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.862, -4.837, 0.024, 0.095 30.549,  0.899,  1.063, -11.1, 7.7s
ID 72-52: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.892, -4.365, 0.047, 0.086 15.354,  0.974,  0.269, -4.7, 4.3s
ID 73-53: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.802, -4.691, 0.046, 0.093 55.413,  0.667,  3.499, -21.9, 3.0s
ID 74-54: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.846, -4.347, 0.026, 0.094  9.137,  0.991,  0.095, -2.2, 3.6s
ID 75-55: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.655, -4.418, 0.002, 0.080
ID 76-56: *  7  10   25 Pmm2           3.17 1c 1b 1d 1a 1d 1d 1a ,  vol=116.1 Å³ 0.852, -4.057, 0.027, 0.087 53.315,  0.692,  3.239, -20.9, 4.0s
Metrics: Wr=14.3264, R2=0.9778, Chi2=0.2339, score=-4.3107, accepted=False, E=-4.6694, dE=0.1678

Final refinement results: Wr=14.3264, R2=0.9778, Chi2=0.2339
Best structure saved to 0510/cifs/Match_Cl2Fe2LiO2_25.cif
WP #2: spg=25, count=1, dof=7, n_wps=7, wyckoff=[['1d', '1a'], ['1c', '1b'], ['1d'], ['1d', '1a']]
ID 77-2: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.714, -5.077, 0.017, 0.083 58.429,  0.630,  3.890, -23.2, 3.4s [best-energy-ok]
ID 78-4: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.548, -4.933, 0.024, 0.087
ID 79-5: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.739, -4.193, 0.006, 0.078
ID 80-8: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.630, -4.922, 0.025, 0.093
ID 81-11: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.580, -5.004, 0.002, 0.075
ID 82-13: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.595, -4.997, 0.003, 0.049
ID 83-14: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.828, -4.577, 0.006, 0.133 50.228,  0.727,  2.875, -19.6, 10.3s
ID 84-15: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.883, -4.420, 0.034, 0.087 15.405,  0.974,  0.270, -4.8, 4.8s
ID 85-16: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.473, -4.753, 0.029, 0.093
ID 86-18: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.791, -4.355, 0.010, 0.093 10.084,  0.989,  0.116, -2.6, 4.3s
ID 87-19: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.787, -5.042, 0.007, 0.100 66.021,  0.528,  4.967, -26.6, 5.0s
ID 88-20: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.694, -4.379, 0.042, 0.090
ID 89-21: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.901, -4.603, 0.022, 0.093 12.287,  0.984,  0.172, -3.5, 3.4s
ID 90-23: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.905, -5.232, 0.010, 0.082  4.946,  0.997,  0.028, -0.5, 3.3s [best-energy-ok]
ID 91-25: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.527, -4.706, 0.003, 0.083
ID 92-27: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.603, -5.004, 0.003, 0.098
ID 93-28: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.830, -4.812, 0.029, 0.093  4.979,  0.997,  0.028, -0.5, 4.9s
ID 94-29: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.912, -5.223, 0.012, 0.081  5.003,  0.997,  0.029, -0.5, 3.2s
ID 95-30: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.913, -5.223, 0.012, 0.098  4.987,  0.997,  0.028, -0.5, 3.2s
ID 96-31: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.865, -4.529, 0.020, 0.079  8.829,  0.992,  0.089, -2.1, 3.7s
ID 97-33: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.905, -5.232, 0.011, 0.093  5.303,  0.997,  0.032, -0.6, 3.7s
ID 98-35: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.906, -4.604, 0.021, 0.092 10.298,  0.989,  0.121, -2.7, 5.6s
ID 99-39: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.533, -4.706, 0.004, 0.084
ID 100-40: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.832, -4.812, 0.030, 0.098  5.053,  0.997,  0.029, -0.5, 7.9s
ID 101-41: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.790, -4.797, 0.024, 0.089 55.878,  0.662,  3.558, -22.1, 2.4s
ID 102-42: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.686, -4.846, 0.017, 0.089
ID 103-43: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.907, -5.232, 0.013, 0.091  4.945,  0.997,  0.028, -0.5, 3.0s [best-energy-ok]
ID 104-44: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.793, -5.042, 0.006, 0.095 63.838,  0.558,  4.644, -25.6, 12.9s
ID 105-45: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.648, -4.700, 0.001, 0.098
ID 106-46: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.850, -4.975, 0.002, 0.077  7.067,  0.995,  0.057, -1.3, 28.3s
ID 107-47: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.814, -5.138, 0.010, 0.094 21.996,  0.948,  0.551, -7.5, 8.0s
ID 108-48: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.909, -5.232, 0.013, 0.095  5.333,  0.997,  0.032, -0.6, 3.2s
ID 109-49: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.872, -3.862, 0.043, 0.074 13.364,  0.981,  0.203, -3.9, 4.2s
ID 110-50: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.564, -5.005, 0.000, 0.097
ID 111-55: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.593, -4.996, 0.004, 0.085
ID 112-56: *  7  10   25 Pmm2           3.17 1d 1a 1c 1b 1d 1d 1a ,  vol=116.1 Å³ 0.905, -4.604, 0.021, 0.068 15.046,  0.975,  0.258, -4.6, 7.9s
Metrics: Wr=4.9455, R2=0.9973, Chi2=0.0279, score=-0.4877, accepted=True, E=-5.2318, dE=0.0004
Early stop: excellent solution found.

Final refinement results: Wr=4.9455, R2=0.9973, Chi2=0.0279
Best structure saved to 0510/cifs/Match_Cl2Fe2LiO2_25.cif
Accepted solution: spg=25, Wr=4.9455, R2=0.9973, Chi2=0.0279, score=-0.4877, E=-5.2318, dE=0.0004, 
Good fit found early: spg=25, R2=0.9973, Chi2=0.0279, dE_global=0.0004. Stopping search after pair 5/303 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 11m 42.8s
  2) Structure inference: 2h 50m 34.1s
  Total: 3h 2m 16.9s
Best solution: spg=25, Wr=4.9455, R2=0.9973, Chi2=0.0279, score=-0.4877, E=-5.2318, dE=0.0004, 
Return best result in spg=25.
Best inferred-SG score observed: -0.4877