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Lu5O12Re2_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaLu5O12Re2
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9985
Chi20.0315
Rwp/Wr3.7889
Statusaccepted
Valid Structures177
Candidates4
Total Time3h 49m 17.2s
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Search Details

Phase 1 SGs16
Phase 2 Pairs1
Refined Structures71
Refine Failures22
Reached maximum structure limit and Stop further generation.
Log Preview

WP #2: spg=12, count=6, dof=15, n_wps=8, wyckoff=[['4i', '4i', '2d'], ['8j', '8j', '4i', '4i'], ['4g']]
ID 101-2: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.637, -7.652, 0.069, 0.099
ID 102-7: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.970, -8.531, 0.006, 0.071  8.869,  0.992,  0.172, -2.1, 19.2s [best-energy-ok]
ID 103-8: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.690, -8.063, 0.017, 0.056
  Refinement failed; continuing search without refined metrics.
ID 104-13: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.843, -8.259, 0.067, 0.072 [refine-failed]
ID 105-19: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.552, -7.707, 0.121, 0.077
ID 106-31: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.978, -8.300, 0.036, 0.057  8.723,  0.992,  0.167, -2.0, 26.1s
ID 107-35: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.826, -7.615, 0.005, 0.092 86.590,  0.203, 16.439, -37.6, 4.9s
ID 108-40: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.959, -7.917, 0.079, 0.076 10.135,  0.989,  0.225, -2.6, 37.4s
  Refinement failed; continuing search without refined metrics.
ID 109-42: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.830, -8.126, 0.078, 0.051 [refine-failed]
ID 110-46: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.785, -8.049, 0.006, 0.081 83.986,  0.250, 15.465, -36.3, 29.8s
ID 111-48: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.498, -7.775, 0.041, 0.076
ID 112-56: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.688, -7.419, 0.061, 0.075
ID 113-59: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.624, -7.048, 0.064, 0.095
ID 114-60: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.752, -7.035, 0.018, 0.055
ID 115-72: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.736, -7.537, 0.008, 0.066
ID 116-78: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.970, -8.531, 0.005, 0.049  8.836,  0.992,  0.171, -2.1, 20.0s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 117-79: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.834, -7.895, 0.075, 0.070 [refine-failed]
ID 118-87: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.978, -8.300, 0.035, 0.096  8.705,  0.992,  0.166, -2.0, 23.4s
ID 119-88: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.549, -6.343, 0.035, 0.098
ID 120-89: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.787, -7.585, 0.056, 0.061 90.717,  0.125, 18.043, -39.7, 12.0s
ID 121-95: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.815, -6.782, 0.010, 0.168 86.284,  0.209, 16.323, -37.5, 11.1s
ID 122-99: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.897, -7.852, 0.031, 0.064 56.921,  0.656,  7.103, -23.2, 15.5s
ID 123-103: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.620, -6.875, 0.073, 0.056
ID 124-105: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.961, -7.970, 0.041, 0.098  5.592,  0.997,  0.069, -0.8, 16.5s
ID 125-107: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.754, -6.775, 0.112, 0.077
ID 126-119: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.830, -6.671, 0.013, 0.085 88.590,  0.166, 17.207, -38.6, 10.3s
ID 127-120: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.649, -6.802, 0.105, 0.071
ID 128-130: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.807, -7.139, 0.101, 0.083 89.590,  0.147, 17.597, -39.1, 6.5s
ID 129-136: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.707, -8.404, 0.042, 0.078 85.993,  0.214, 16.213, -37.3, 31.0s
ID 130-141: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.578, -8.267, 0.046, 0.188
ID 131-149: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.923, -7.842, 0.028, 0.078 12.820,  0.983,  0.360, -3.7, 17.0s
  Refinement failed; continuing search without refined metrics.
ID 132-161: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.865, -7.400, 0.021, 0.077 [refine-failed]
ID 133-163: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.622, -6.298, 0.181, 0.077
  Refinement failed; continuing search without refined metrics.
ID 134-165: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.803, -7.715, 0.019, 0.089 [refine-failed]
ID 135-166: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.495, -6.501, 0.141, 0.109
ID 136-168: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.978, -8.300, 0.037, 0.091  8.701,  0.992,  0.166, -2.0, 24.3s
ID 137-169: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.901, -7.532, 0.037, 0.077 57.337,  0.651,  7.208, -23.4, 55.4s
ID 138-175: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.681, -7.711, 0.091, 0.094
ID 139-178: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.660, -7.232, 0.060, 0.132
ID 140-184: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.626, -6.932, 0.013, 0.087
ID 141-197: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.973, -8.008, 0.003, 0.078  9.583,  0.990,  0.201, -2.4, 18.9s
ID 142-203: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.637, -7.205, 0.075, 0.096
ID 143-206: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.749, -7.880, 0.126, 0.088
ID 144-207: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.991, -8.571, 0.001, 0.470  3.791,  0.998,  0.032, -0.0, 15.7s [best-energy-ok]
ID 145-218: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.992, -8.588, 0.006, 0.081  3.789,  0.998,  0.031, -0.0, 14.5s [best-energy-ok]
ID 146-220: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.951, -8.154, 0.051, 0.083  5.612,  0.997,  0.069, -0.8, 18.0s
ID 147-225: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.973, -7.978, 0.045, 0.083  5.649,  0.997,  0.070, -0.8, 16.1s
ID 148-236: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.551, -6.926, 0.014, 0.094
  Refinement failed; continuing search without refined metrics.
ID 149-239: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.916, -7.946, 0.024, 0.070 [refine-failed]
ID 150-242: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.850, -7.826, 0.059, 0.059 76.692,  0.375, 12.895, -32.7, 22.3s
ID 151-244: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.679, -7.920, 0.015, 0.094
ID 152-256: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.708, -7.877, 0.001, 0.068
ID 153-259: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.693, -6.913, 0.002, 0.076
ID 154-261: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.707, -8.404, 0.044, 0.077 86.152,  0.211, 16.273, -37.4, 30.6s
ID 155-263: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.774, -7.635, 0.015, 0.082
ID 156-269: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.978, -8.300, 0.033, 0.085  8.680,  0.992,  0.165, -2.0, 15.1s
ID 157-283: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.942, -8.051, 0.041, 0.071  5.609,  0.997,  0.069, -0.8, 20.7s
ID 158-300: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.900, -7.612, 0.048, 0.205 56.550,  0.660,  7.011, -23.0, 24.2s
ID 159-301: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.730, -8.353, 0.055, 0.071 88.079,  0.176, 17.009, -38.4, 11.8s
ID 160-313: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.923, -7.803, 0.008, 0.098 20.325,  0.956,  0.906, -6.9, 35.5s
ID 161-316: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.693, -8.028, 0.010, 0.274
  Refinement failed; continuing search without refined metrics.
ID 162-325: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.955, -8.091, 0.012, 0.075 [refine-failed]
ID 163-329: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.946, -7.802, 0.011, 0.055  8.716,  0.992,  0.167, -2.0, 26.7s
ID 164-336: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.570, -7.779, 0.039, 0.062
ID 165-338: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.559, -7.279, 0.149, 0.097
ID 166-343: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.821, -8.003, 0.025, 0.093 87.098,  0.194, 16.632, -37.9, 6.8s
ID 167-344: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.923, -7.842, 0.029, 0.069 12.829,  0.983,  0.361, -3.7, 22.4s
ID 168-347: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.992, -8.588, 0.005, 0.062  3.789,  0.998,  0.031, -0.0, 14.7s [best-energy-ok]
ID 169-348: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.616, -7.143, 0.061, 0.045
ID 170-360: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.782, -7.825, 0.063, 0.083 80.513,  0.311, 14.212, -34.6, 14.0s
ID 171-362: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.966, -7.895, 0.100, 0.067  8.900,  0.992,  0.174, -2.1, 24.6s
ID 172-369: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.707, -7.975, 0.051, 0.071
ID 173-372: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.821, -8.070, 0.047, 0.084 87.774,  0.181, 16.891, -38.2, 5.6s
ID 174-377: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.843, -7.935, 0.038, 0.075 87.461,  0.187, 16.771, -38.1, 4.8s
ID 175-383: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.978, -8.300, 0.034, 0.057  8.718,  0.992,  0.167, -2.0, 13.3s
ID 176-384: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.708, -8.046, 0.015, 0.086
ID 177-388: * 38  19   12 C2/m           9.92 4i 4i 2d 8j 8j 4i 4i 4g ,  vol=481.9 Å³ 0.970, -8.531, 0.007, 0.085  8.802,  0.992,  0.170, -2.1, 21.8s
Metrics: Wr=3.7889, R2=0.9985, Chi2=0.0315, score=-0.0242, accepted=True, E=-8.5880, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.7889, R2=0.9985, Chi2=0.0315
Best structure saved to 0518/cifs/Match_Lu5O12Re2_12.cif
Accepted solution: spg=12, Wr=3.7889, R2=0.9985, Chi2=0.0315, score=-0.0242, E=-8.5880, dE=0.0000, 
Good fit found early: spg=12, R2=0.9985, Chi2=0.0315, dE_global=0.0000. Stopping search after pair 1/1 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 11m 58.1s
  2) Structure inference: 3h 37m 19.1s
  Total: 3h 49m 17.2s
Best solution: spg=12, Wr=3.7889, R2=0.9985, Chi2=0.0315, score=-0.0242, E=-8.5880, dE=0.0000, 
Return best result in spg=12.
Best inferred-SG score observed: -0.0242