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Cl12Sc7_148

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCl12Sc7
Crystal Systemtrigonal
Input SG148
Solved SG148
R20.9981
Chi20.0197
Rwp/Wr4.2856
Statusaccepted
Valid Structures245
Candidates1
Total Time2h 37m 53.7s
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Search Details

Phase 1 SGs119
Phase 2 Pairs1
Refined Structures69
Refine Failures44
Reached maximum structure limit and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 174-223: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.863, -5.187, 0.013, 0.083 [refine-failed]
ID 175-225: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.676, -5.115, 0.002, 0.299
ID 176-226: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.971, -5.123, 0.001, 0.390  9.578,  0.990,  0.098, -2.4, 36.6s
  Refinement failed; continuing search without refined metrics.
ID 177-227: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.903, -5.232, 0.007, 0.084 [refine-failed]
ID 178-228: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.523, -5.022, 0.013, 0.247
  Refinement failed; continuing search without refined metrics.
ID 179-230: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.855, -5.137, 0.009, 0.062 [refine-failed]
ID 180-231: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.758, -5.150, 0.004, 0.095 73.758,  0.434,  5.837, -30.0, 9.8s
ID 181-233: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.726, -5.068, 0.009, 0.413 73.520,  0.438,  5.799, -29.9, 50.2s
ID 182-234: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.615, -5.226, 0.017, 0.078
ID 183-238: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.978, -5.279, 0.001, 0.091  4.291,  0.998,  0.020, -0.2, 4.4s
  Refinement failed; continuing search without refined metrics.
ID 184-239: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.881, -5.238, 0.001, 0.139 [refine-failed]
ID 185-241: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.811, -5.134, 0.006, 0.078 62.826,  0.589,  4.235, -25.1, 58.8s
ID 186-242: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.359, -4.999, 0.017, 0.077
ID 187-244: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.499, -5.117, 0.001, 0.059
ID 188-245: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.726, -5.096, 0.004, 0.162 78.266,  0.363,  6.572, -32.1, 19.6s
ID 189-246: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.643, -5.178, 0.009, 0.057
ID 190-248: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.768, -5.214, 0.012, 0.168 62.499,  0.594,  4.191, -24.9, 50.0s
ID 191-249: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.458, -5.206, 0.019, 0.075
ID 192-251: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.461, -5.206, 0.017, 0.068
  Refinement failed; continuing search without refined metrics.
ID 193-253: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.924, -5.251, 0.005, 0.076 [refine-failed]
ID 194-255: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.424, -5.028, 0.005, 0.173
ID 195-256: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.529, -5.137, 0.005, 0.302
ID 196-257: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.625, -5.185, 0.005, 0.129
ID 197-258: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.638, -5.069, 0.003, 0.091
ID 198-259: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.596, -5.226, 0.006, 0.086
ID 199-260: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.508, -5.003, 0.029, 0.093
ID 200-262: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.713, -5.160, 0.008, 0.072 84.053,  0.265,  7.580, -34.7, 49.2s
ID 201-263: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.596, -5.195, 0.013, 0.083
ID 202-264: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.809, -5.152, 0.007, 0.066 66.014,  0.547,  4.676, -26.5, 2.9s
ID 203-266: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.579, -5.113, 0.030, 0.087
  Refinement failed; continuing search without refined metrics.
ID 204-267: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.877, -5.253, 0.006, 0.086 [refine-failed]
ID 205-268: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.978, -5.276, 0.000, 0.080  5.960,  0.996,  0.038, -0.9, 14.8s
ID 206-271: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.622, -5.193, 0.005, 0.084
  Refinement failed; continuing search without refined metrics.
ID 207-273: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.907, -5.232, 0.008, 0.054 [refine-failed]
ID 208-274: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.899, -5.231, 0.007, 0.077 27.545,  0.921,  0.814, -9.8, 59.0s
ID 209-275: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.585, -5.191, 0.002, 0.174
ID 210-276: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.599, -5.225, 0.009, 0.090
ID 211-277: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.741, -5.123, 0.000, 0.078 69.779,  0.493,  5.224, -28.2, 47.4s
ID 212-278: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.934, -5.137, 0.002, 0.047  9.573,  0.990,  0.098, -2.4, 33.7s
  Refinement failed; continuing search without refined metrics.
ID 213-279: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.919, -5.251, 0.005, 0.062 [refine-failed]
ID 214-280: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.970, -5.100, 0.010, 0.075  8.332,  0.993,  0.074, -1.9, 13.6s
ID 215-281: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.578, -5.192, 0.001, 0.437
  Refinement failed; continuing search without refined metrics.
ID 216-282: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.893, -5.252, 0.005, 0.135 [refine-failed]
ID 217-283: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.609, -5.225, 0.019, 0.087
ID 218-284: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.979, -5.279, 0.001, 0.056  4.287,  0.998,  0.020, -0.2, 12.9s [best-energy-ok]
ID 219-285: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.699, -5.074, 0.011, 0.094
ID 220-286: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.580, -5.011, 0.001, 0.076
ID 221-287: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.523, -5.200, 0.018, 0.074
ID 222-288: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.974, -5.265, 0.001, 0.157  5.973,  0.996,  0.038, -0.9, 6.9s
ID 223-289: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.832, -5.221, 0.009, 0.063 50.667,  0.733,  2.754, -19.7, 38.1s
ID 224-290: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.616, -5.112, 0.010, 0.342
ID 225-291: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.666, -5.186, 0.006, 0.068
ID 226-292: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.673, -5.143, 0.005, 0.224
ID 227-293: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.527, -5.152, 0.016, 0.098
ID 228-295: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.707, -5.155, 0.011, 0.285 84.215,  0.262,  7.609, -34.8, 43.9s
ID 229-296: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.622, -5.193, 0.008, 0.071
ID 230-297: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.734, -5.162, 0.011, 0.089 81.368,  0.311,  7.104, -33.5, 28.0s
ID 231-298: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.971, -5.090, 0.007, 0.153  9.553,  0.991,  0.098, -2.4, 5.9s
ID 232-299: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.626, -5.121, 0.005, 0.084
  Refinement failed; continuing search without refined metrics.
ID 233-301: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.874, -5.251, 0.005, 0.073 [refine-failed]
ID 234-302: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.880, -5.097, 0.004, 0.300 50.935,  0.730,  2.784, -19.8, 11.1s
ID 235-304: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.695, -5.133, 0.020, 0.357
ID 236-305: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.605, -5.225, 0.004, 0.093
  Refinement failed; continuing search without refined metrics.
ID 237-306: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.872, -5.126, 0.013, 0.089 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 238-307: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.866, -5.138, 0.004, 0.080 [refine-failed]
ID 239-308: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.971, -5.132, 0.002, 0.092  8.399,  0.993,  0.076, -1.9, 13.1s
ID 240-309: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.481, -5.200, 0.016, 0.150
ID 241-310: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.978, -5.277, 0.001, 0.069  4.286,  0.998,  0.020, -0.2, 4.6s [best-energy-ok]
  Refinement failed; continuing search without refined metrics.
ID 242-311: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.904, -5.232, 0.007, 0.057 [refine-failed]
ID 243-313: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.503, -5.202, 0.020, 0.074
ID 244-314: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.590, -5.226, 0.007, 0.064
ID 245-315: * 57  11  148 R-3            2.70 18f 18f 18f 3b ,  vol=1365.6 Å³ 0.446, -4.997, 0.011, 0.088
Metrics: Wr=4.2856, R2=0.9981, Chi2=0.0197, score=-0.2211, accepted=True, E=-5.2767, dE=0.0023
Early stop: excellent solution found.

Final refinement results: Wr=4.2856, R2=0.9981, Chi2=0.0197
Best structure saved to 0510/cifs/Match_Cl12Sc7_148.cif
Accepted solution: spg=148, Wr=4.2856, R2=0.9981, Chi2=0.0197, score=-0.2211, E=-5.2767, dE=0.0023, 
Good fit found early: spg=148, R2=0.9981, Chi2=0.0197, dE_global=0.0023. Stopping search after pair 1/1 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 2m 52.5s
  2) Structure inference: 2h 35m 01.2s
  Total: 2h 37m 53.7s
Best solution: spg=148, Wr=4.2856, R2=0.9981, Chi2=0.0197, score=-0.2211, E=-5.2767, dE=0.0023, 
Return best result in spg=148.
Best inferred-SG score observed: -0.2211