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Cd3Sb3Tl2_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCd3Sb3Tl2
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9988
Chi20.0378
Rwp/Wr3.2923
Statusaccepted
Valid Structures415
Candidates6
Total Time6h 59m 17.7s
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Search Details

Phase 1 SGs3
Phase 2 Pairs2
Refined Structures186
Refine Failures172
Reached maximum structure limit and Stop further generation.
Log Preview

ID 354-596: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.795, -2.364, 0.002, 0.090 90.717,  0.111, 28.731, -41.9, 20.7s
ID 355-598: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.819, -2.391, 0.002, 0.078 74.404,  0.402, 19.327, -33.0, 14.1s
  Refinement failed; continuing search without refined metrics.
ID 356-601: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.828, -2.380, 0.008, 0.098 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 357-603: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.728, -2.416, 0.010, 0.074 [refine-failed]
ID 358-606: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.846, -2.381, 0.008, 0.094 84.057,  0.237, 24.667, -38.2, 27.9s
ID 359-607: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.879, -2.446, 0.003, 0.096 65.458,  0.537, 14.959, -28.4, 30.0s
ID 360-608: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.864, -2.403, 0.013, 0.087 74.677,  0.398, 19.469, -33.2, 50.5s
ID 361-609: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.893, -2.412, 0.009, 0.076 73.177,  0.422, 18.695, -32.4, 15.3s
  Refinement failed; continuing search without refined metrics.
ID 362-611: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.775, -2.346, 0.019, 0.093 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 363-612: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.765, -2.410, 0.006, 0.092 [refine-failed]
ID 364-614: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.847, -2.420, 0.001, 0.052 77.902,  0.345, 21.187, -34.9, 20.2s
ID 365-616: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.652, -2.313, 0.016, 0.074
ID 366-617: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.906, -2.425, 0.001, 0.088 71.857,  0.442, 18.027, -31.7, 18.0s
ID 367-618: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.797, -2.391, 0.000, 0.097 88.853,  0.147, 27.563, -40.8, 48.2s
ID 368-620: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.769, -2.401, 0.007, 0.077 84.860,  0.222, 25.141, -38.6, 52.0s
ID 369-622: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.892, -2.462, 0.003, 0.073 78.631,  0.332, 21.585, -35.3, 31.6s
  Refinement failed; continuing search without refined metrics.
ID 370-623: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.904, -2.459, 0.004, 0.054 [refine-failed]
ID 371-624: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.818, -2.451, 0.001, 0.068 77.183,  0.357, 20.798, -34.5, 33.5s
  Refinement failed; continuing search without refined metrics.
ID 372-626: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.793, -2.394, 0.009, 0.078 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 373-627: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.831, -2.417, 0.002, 0.096 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 374-628: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.707, -2.447, 0.015, 0.076 [refine-failed]
ID 375-630: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.791, -2.385, 0.001, 0.080 79.199,  0.323, 21.899, -35.6, 45.3s
ID 376-631: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.827, -2.464, 0.000, 0.092 77.326,  0.354, 20.875, -34.6, 12.5s
ID 377-632: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.894, -2.392, 0.006, 0.081 73.002,  0.424, 18.605, -32.3, 33.9s
ID 378-633: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.883, -2.394, 0.002, 0.085 88.476,  0.155, 27.329, -40.6, 13.5s
ID 379-635: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.769, -2.401, 0.011, 0.093 85.066,  0.219, 25.263, -38.8, 25.7s
ID 380-636: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.662, -2.356, 0.009, 0.077
ID 381-637: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.851, -2.404, 0.002, 0.087 78.157,  0.340, 21.326, -35.0, 36.0s
  Refinement failed; continuing search without refined metrics.
ID 382-639: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.769, -2.353, 0.002, 0.096 [refine-failed]
ID 383-642: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.709, -2.424, 0.001, 0.060 90.668,  0.112, 28.700, -41.8, 37.9s
ID 384-643: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.798, -2.370, 0.004, 0.089 86.940,  0.184, 26.389, -39.8, 20.0s
  Refinement failed; continuing search without refined metrics.
ID 385-644: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.809, -2.435, 0.000, 0.090 [refine-failed]
ID 386-646: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.881, -2.473, 0.005, 0.075 77.226,  0.356, 20.821, -34.5, 23.4s
  Refinement failed; continuing search without refined metrics.
ID 387-647: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.740, -2.431, 0.001, 0.086 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 388-648: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.827, -2.482, 0.003, 0.072 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 389-650: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.742, -2.447, 0.010, 0.091 [refine-failed]
ID 390-651: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.885, -2.432, 0.006, 0.095 72.396,  0.434, 18.298, -32.0, 21.2s
  Refinement failed; continuing search without refined metrics.
ID 391-652: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.835, -2.399, 0.003, 0.089 [refine-failed]
ID 392-654: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.856, -2.411, 0.000, 0.098 73.637,  0.414, 18.930, -32.6, 20.8s
ID 393-658: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.927, -2.479, 0.001, 0.093 73.425,  0.418, 18.822, -32.5, 13.9s
ID 394-659: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.620, -2.373, 0.012, 0.076
  Refinement failed; continuing search without refined metrics.
ID 395-660: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.898, -2.443, 0.001, 0.065 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 396-663: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.780, -2.480, 0.002, 0.073 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 397-664: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.731, -2.354, 0.001, 0.090 [refine-failed]
ID 398-669: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.832, -2.473, 0.010, 0.075 83.692,  0.244, 24.454, -38.0, 22.0s
  Refinement failed; continuing search without refined metrics.
ID 399-675: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.812, -2.415, 0.003, 0.080 [refine-failed]
ID 400-677: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.873, -2.425, 0.002, 0.086 78.651,  0.332, 21.597, -35.3, 41.6s
  Refinement failed; continuing search without refined metrics.
ID 401-678: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.794, -2.468, 0.011, 0.080 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 402-680: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.802, -2.431, 0.001, 0.087 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 403-681: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.751, -2.372, 0.005, 0.072 [refine-failed]
ID 404-682: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.680, -2.360, 0.006, 0.084
  Refinement failed; continuing search without refined metrics.
ID 405-683: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.763, -2.437, 0.003, 0.086 [refine-failed]
ID 406-686: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.757, -2.378, 0.008, 0.098 89.425,  0.136, 27.918, -41.1, 17.1s
ID 407-687: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.682, -2.406, 0.011, 0.091
  Refinement failed; continuing search without refined metrics.
ID 408-688: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.879, -2.416, 0.008, 0.083 [refine-failed]
ID 409-689: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.794, -2.361, 0.009, 0.084 82.137,  0.271, 23.553, -37.2, 15.9s
ID 410-690: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.824, -2.418, 0.000, 0.086 83.453,  0.248, 24.314, -37.9, 15.8s
ID 411-691: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.652, -2.430, 0.000, 0.090
ID 412-692: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.728, -2.415, 0.001, 0.099 89.484,  0.135, 27.955, -41.2, 41.1s
ID 413-694: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.886, -2.408, 0.007, 0.080 71.052,  0.455, 17.625, -31.3, 24.6s
ID 414-695: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.698, -2.377, 0.006, 0.063
ID 415-696: * 32  20   12 C2/m           7.47 4i 4i 4i 4i 4i 4i 4i 4i ,  vol=988.5 Å³ 0.851, -2.434, 0.003, 0.073 73.470,  0.417, 18.845, -32.5, 30.7s
Metrics: Wr=3.2923, R2=0.9988, Chi2=0.0378, score=0.1738, accepted=True, E=-2.4728, dE=0.0278
Early stop: excellent solution found.

Final refinement results: Wr=3.2923, R2=0.9988, Chi2=0.0378
Best structure saved to 0518/cifs/Match_Cd3Sb3Tl2_12.cif
Accepted solution: spg=12, Wr=3.2923, R2=0.9988, Chi2=0.0378, score=0.1738, E=-2.4728, dE=0.0278, 
Good fit found early: spg=12, R2=0.9988, Chi2=0.0378, dE_global=0.0278. Stopping search after pair 1/2 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 14m 46.3s
  2) Structure inference: 6h 44m 31.4s
  Total: 6h 59m 17.7s
Best solution: spg=12, Wr=3.2923, R2=0.9988, Chi2=0.0378, score=0.1738, E=-2.4728, dE=0.0278, 
Return best result in spg=12.
Best inferred-SG score observed: 0.1738