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LiMo2O4_15

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaLiMo2O4
Crystal Systemmonoclinic
Input SG15
Solved SG12
R20.3028
Chi212.7374
Rwp/Wr81.4213
Statusbest_result
Valid Structures382
Candidates25
Total Time8h 25m 41.3s
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Search Details

Phase 1 SGs33
Phase 2 Pairs11
Refined Structures122
Refine Failures20
More than one attempt reached and Stop further generation.
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  Refinement failed; continuing search without refined metrics.
ID 322-228: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.845, -6.023, 0.008, 0.161 [refine-failed]
ID 323-229: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.444, -5.676, 0.007, 0.206
ID 324-230: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.469, -6.053, 0.010, 0.080
ID 325-232: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.593, -5.993, 0.010, 0.071
ID 326-235: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.666, -6.064, 0.007, 0.097
  Refinement failed; continuing search without refined metrics.
ID 327-237: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.746, -6.289, 0.014, 0.119 [refine-failed]
ID 328-242: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.591, -6.081, 0.008, 0.085
ID 329-243: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.736, -6.052, 0.005, 0.098
ID 330-244: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.870, -6.132, 0.000, 0.086 86.563,  0.212, 14.397, -37.2, 19.8s
ID 331-245: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.652, -5.842, 0.019, 0.067
ID 332-247: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.850, -6.083, 0.038, 0.280 77.099,  0.375, 11.421, -32.6, 33.5s
ID 333-250: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.488, -6.182, 0.015, 0.058
ID 334-252: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.898, -6.318, 0.012, 0.139 80.195,  0.324, 12.357, -34.1, 20.8s
ID 335-253: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.491, -6.309, 0.012, 0.099
ID 336-255: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.694, -5.603, 0.028, 0.085
  Refinement failed; continuing search without refined metrics.
ID 337-256: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.813, -5.091, 0.032, 0.077 [refine-failed]
ID 338-260: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.759, -6.111, 0.008, 0.086
ID 339-262: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.787, -6.307, 0.003, 0.093 81.088,  0.308, 12.633, -34.5, 19.8s
ID 340-263: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.828, -6.629, 0.010, 0.086 81.421,  0.303, 12.737, -34.7, 12.2s [best-energy-ok]
ID 341-264: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.704, -6.299, 0.018, 0.079 79.027,  0.343, 11.999, -33.5, 25.3s
ID 342-266: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.627, -6.085, 0.008, 0.098
ID 343-268: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.605, -6.329, 0.004, 0.093
ID 344-269: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.596, -5.644, 0.018, 0.078
ID 345-272: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.718, -6.141, 0.024, 0.144 92.537,  0.099, 16.453, -40.2, 24.6s
ID 346-275: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.802, -5.981, 0.019, 0.076 86.060,  0.221, 14.230, -36.9, 18.2s
ID 347-278: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.367, -6.377, 0.020, 0.095
ID 348-283: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.817, -6.349, 0.007, 0.078 82.941,  0.277, 13.217, -35.4, 18.1s
ID 349-284: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.794, -6.419, 0.014, 0.085 84.758,  0.244, 13.803, -36.3, 14.8s
ID 350-286: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.652, -6.158, 0.003, 0.146
ID 351-288: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.651, -6.481, 0.009, 0.095
  Refinement failed; continuing search without refined metrics.
ID 352-290: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.806, -6.408, 0.024, 0.259 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 353-296: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.854, -6.221, 0.033, 0.094 [refine-failed]
ID 354-301: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.782, -5.663, 0.002, 0.290 92.533,  0.099, 16.451, -40.2, 44.2s
ID 355-304: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.602, -5.548, 0.020, 0.058
ID 356-305: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.488, -5.499, 0.026, 0.081
ID 357-306: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.774, -6.397, 0.007, 0.320 80.306,  0.322, 12.391, -34.1, 11.6s
ID 358-307: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.734, -6.301, 0.004, 0.060 85.598,  0.229, 14.078, -36.7, 21.2s
ID 359-308: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.314, -6.062, 0.009, 0.069
ID 360-311: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.439, -6.090, 0.012, 0.094
ID 361-312: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.728, -6.107, 0.022, 0.096
  Refinement failed; continuing search without refined metrics.
ID 362-316: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.805, -6.021, 0.030, 0.083 [refine-failed]
ID 363-320: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.615, -5.644, 0.009, 0.085
ID 364-321: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.816, -5.778, 0.016, 0.084 89.037,  0.166, 15.231, -38.4, 32.4s
  Refinement failed; continuing search without refined metrics.
ID 365-322: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.853, -6.297, 0.004, 0.100 [refine-failed]
ID 366-325: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.613, -5.583, 0.012, 0.087
ID 367-326: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.780, -5.962, 0.055, 0.092
ID 368-328: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.698, -5.569, 0.028, 0.078
ID 369-329: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.692, -6.430, 0.028, 0.091
ID 370-337: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.625, -5.975, 0.007, 0.105
ID 371-338: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.696, -5.642, 0.001, 0.035
ID 372-339: * 42  24   12 C2/m           3.86 4i 2a 4i 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=678.8 Å³ 0.719, -6.507, 0.023, 0.089 87.362,  0.197, 14.664, -37.6, 26.1s
Metrics: Wr=81.4213, R2=0.3028, Chi2=12.7374, score=-34.6618, accepted=False, E=-6.6289, dE=0.0000

Final refinement results: Wr=81.4213, R2=0.3028, Chi2=12.7374
Best structure saved to 0518/cifs/Match_LiMo2O4_12.cif
WP #2: spg=12, count=1, dof=20, n_wps=13, wyckoff=[['4i', '4i'], ['4i', '4f', '4e', '2c', '2b'], ['8j', '8j', '4i', '4i', '4i', '4i']]
WP #3: spg=12, count=1, dof=20, n_wps=13, wyckoff=[['4i', '2d', '2b'], ['8j', '4h', '4g'], ['8j', '4i', '4i', '4i', '4i', '4h', '4g']]

[Pair 7/11] vol=966.9 Å³, spg=58, dims=  28.204    12.496     2.743: 1 WP choices.
WP #1: spg=58, count=1, dof=20, n_wps=11, wyckoff=[['4g', '4f'], ['8h', '4e', '2d', '2b'], ['8h', '8h', '8h', '4g', '4g']]

[Pair 8/11] vol=966.9 Å³, spg=58, dims=  12.496    28.204     2.743: 1 WP choices.
WP #1: spg=58, count=1, dof=20, n_wps=11, wyckoff=[['4g', '4f'], ['8h', '4e', '2d', '2b'], ['8h', '8h', '8h', '4g', '4g']]

[Pair 9/11] vol=654.3 Å³, spg=12, dims=   5.727    12.515    10.578    59.670: 3 WP choices.
WP #1: spg=12, count=1, dof=20, n_wps=13, wyckoff=[['4i', '2d', '2b'], ['8j', '4h', '4g'], ['8j', '4i', '4i', '4i', '4i', '4h', '4g']]
ID 373-41: * 56  24   12 C2/m           5.34 4i 2d 2b 8j 4h 4g 8j 4i 4i 4i 4i 4h 4g ,  vol=654.3 Å³ 0.586, -6.012, 0.023, 0.085
ID 374-61: * 56  24   12 C2/m           5.34 4i 2d 2b 8j 4h 4g 8j 4i 4i 4i 4i 4h 4g ,  vol=654.3 Å³ 0.492, -6.162, 0.044, 0.084
WP #2: spg=12, count=1, dof=20, n_wps=13, wyckoff=[['4i', '4i'], ['4i', '4f', '4e', '2c', '2b'], ['8j', '8j', '4i', '4i', '4i', '4i']]
ID 375-11: * 56  24   12 C2/m           5.34 4i 4i 4i 4f 4e 2c 2b 8j 8j 4i 4i 4i 4i ,  vol=654.3 Å³ 0.467, -5.213, 0.214, 0.092
ID 376-51: * 56  24   12 C2/m           5.34 4i 4i 4i 4f 4e 2c 2b 8j 8j 4i 4i 4i 4i ,  vol=654.3 Å³ 0.490, -5.298, 0.232, 0.061
ID 377-78: * 56  24   12 C2/m           5.34 4i 4i 4i 4f 4e 2c 2b 8j 8j 4i 4i 4i 4i ,  vol=654.3 Å³ 0.610, -5.715, 0.241, 0.073
ID 378-119: * 56  24   12 C2/m           5.34 4i 4i 4i 4f 4e 2c 2b 8j 8j 4i 4i 4i 4i ,  vol=654.3 Å³ 0.477, -5.747, 0.245, 0.050
ID 379-131: * 56  24   12 C2/m           5.34 4i 4i 4i 4f 4e 2c 2b 8j 8j 4i 4i 4i 4i ,  vol=654.3 Å³ 0.459, -4.999, 0.224, 0.087
ID 380-141: * 56  24   12 C2/m           5.34 4i 4i 4i 4f 4e 2c 2b 8j 8j 4i 4i 4i 4i ,  vol=654.3 Å³ 0.456, -5.521, 0.164, 0.063
ID 381-147: * 56  24   12 C2/m           5.34 4i 4i 4i 4f 4e 2c 2b 8j 8j 4i 4i 4i 4i ,  vol=654.3 Å³ 0.436, -5.748, 0.198, 0.079
WP #3: spg=12, count=1, dof=20, n_wps=11, wyckoff=[['4i', '2a'], ['4i', '4i', '4i'], ['4i', '4i', '4i', '4i', '4i', '4i']]

[Pair 10/11] vol=979.1 Å³, spg=55, dims=  19.013    18.439     2.793: 1 WP choices.
WP #1: spg=55, count=1, dof=24, n_wps=12, wyckoff=[['4h', '4g'], ['4h', '4g', '4f', '4e'], ['8i', '8i', '4h', '4h', '4g', '4g']]

[Pair 11/11] vol=964.6 Å³, spg=12, dims=   8.918    20.955     5.564    68.070: 2 WP choices.
WP #1: spg=12, count=1, dof=20, n_wps=13, wyckoff=[['4i', '2d', '2b'], ['8j', '4h', '4g'], ['8j', '4i', '4i', '4i', '4i', '4h', '4g']]
WP #2: spg=12, count=1, dof=20, n_wps=13, wyckoff=[['4i', '4i'], ['4i', '4f', '4e', '2c', '2b'], ['8j', '8j', '4i', '4i', '4i', '4i']]
  Refinement failed; continuing search without refined metrics.
ID 382-131: * 56  24   12 C2/m           3.62 4i 4i 4i 4f 4e 2c 2b 8j 8j 4i 4i 4i 4i ,  vol=964.6 Å³ 0.814, -4.832, 0.214, 0.090 [refine-failed]
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 12m 56.5s
  2) Structure inference: 8h 12m 44.8s
  Total: 8h 25m 41.3s
No acceptance; return best result in spg=12
Best inferred-SG score observed: -32.8891