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Cu8Rb3S6_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCu8Rb3S6
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9987
Chi20.0359
Rwp/Wr3.5026
Statusaccepted
Valid Structures339
Candidates1
Total Time5h 21m 06.1s
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Search Details

Phase 1 SGs3
Phase 2 Pairs1
Refined Structures250
Refine Failures44
Reached maximum structure limit and Stop further generation.
Log Preview

ID 265-502: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.754, -3.808, 0.030, 0.065 92.874,  0.067, 25.225, -42.1, 41.7s
ID 266-503: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.846, -1.383, 0.019, 0.420 85.120,  0.216, 21.188, -38.0, 7.1s
ID 267-504: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.813, -3.692, 0.041, 0.069 86.520,  0.190, 21.891, -38.7, 18.0s
ID 268-506: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.784, -3.840, 0.050, 0.086 91.328,  0.098, 24.392, -41.3, 57.7s
ID 269-507: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.768, -3.721, 0.050, 0.090 84.335,  0.231, 20.800, -37.5, 37.8s
ID 270-508: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.713, -3.805, 0.034, 0.092 87.789,  0.166, 22.538, -39.4, 15.0s
  Refinement failed; continuing search without refined metrics.
ID 271-509: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.732, -3.709, 0.064, 0.070 [refine-failed]
ID 272-510: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.770, -3.351, 0.048, 0.074
  Refinement failed; continuing search without refined metrics.
ID 273-512: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.770, -3.831, 0.038, 0.096 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 274-515: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.790, -3.869, 0.023, 0.087 [refine-failed]
ID 275-519: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.700, -3.741, 0.050, 0.082
ID 276-520: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.848, -3.818, 0.044, 0.076 81.797,  0.276, 19.567, -36.2, 19.9s
ID 277-522: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.844, -3.873, 0.025, 0.097 91.327,  0.098, 24.391, -41.3, 5.8s
ID 278-525: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.821, -3.863, 0.047, 0.076 78.215,  0.338, 17.890, -34.4, 36.5s
ID 279-526: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.806, -3.883, 0.025, 0.089 89.877,  0.126, 23.623, -40.5, 29.3s
ID 280-527: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.786, -3.970, 0.018, 0.098 87.464,  0.173, 22.371, -39.2, 7.4s
ID 281-528: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.770, -3.867, 0.035, 0.087 82.132,  0.270, 19.727, -36.4, 24.3s
ID 282-529: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.774, -3.596, 0.085, 0.083 86.636,  0.188, 21.950, -38.8, 52.3s
ID 283-532: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.695, -3.714, 0.035, 0.080
ID 284-533: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.749, -3.704, 0.043, 0.097 90.585,  0.113, 23.997, -40.9, 42.7s
ID 285-535: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.794, -3.902, 0.046, 0.091 88.198,  0.159, 22.749, -39.6, 30.8s
ID 286-537: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.866, -3.726, 0.036, 0.072 77.242,  0.355, 17.448, -33.9, 8.9s
  Refinement failed; continuing search without refined metrics.
ID 287-539: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.839, -3.709, 0.061, 0.074 [refine-failed]
ID 288-543: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.821, -3.853, 0.048, 0.077 80.110,  0.306, 18.768, -35.3, 34.1s
ID 289-544: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.777, -3.792, 0.023, 0.073 86.254,  0.195, 21.757, -38.6, 7.5s
ID 290-547: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.816, -3.804, 0.045, 0.085 84.162,  0.234, 20.714, -37.5, 20.3s
ID 291-550: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.694, -4.000, 0.017, 0.077
  Refinement failed; continuing search without refined metrics.
ID 292-551: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.739, -3.903, 0.038, 0.060 [refine-failed]
ID 293-552: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.748, -3.618, 0.043, 0.089 91.970,  0.085, 24.736, -41.6, 15.7s
  Refinement failed; continuing search without refined metrics.
ID 294-557: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.731, -3.751, 0.036, 0.058 [refine-failed]
ID 295-559: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.664, -3.433, 0.055, 0.092
ID 296-561: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.772, -3.935, 0.031, 0.081 81.156,  0.288, 19.261, -35.9, 27.0s
ID 297-568: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.798, -3.940, 0.010, 0.284 81.434,  0.283, 19.393, -36.0, 20.3s
ID 298-569: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.752, -3.580, 0.059, 0.090 91.797,  0.089, 24.643, -41.5, 7.2s
ID 299-570: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.740, -3.720, 0.053, 0.068 92.488,  0.075, 25.015, -41.9, 17.6s
ID 300-571: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.848, -3.818, 0.021, 0.092 87.040,  0.181, 22.155, -39.0, 5.6s
ID 301-573: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.872, -3.960, 0.019, 0.069 80.267,  0.303, 18.841, -35.4, 8.5s
ID 302-574: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.776, -3.747, 0.048, 0.075 92.852,  0.068, 25.213, -42.1, 46.0s
ID 303-578: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.790, -3.748, 0.042, 0.090 92.082,  0.083, 24.796, -41.7, 12.3s
  Refinement failed; continuing search without refined metrics.
ID 304-580: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.801, -3.674, 0.042, 0.083 [refine-failed]
ID 305-581: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.857, -3.781, 0.020, 0.075 91.507,  0.094, 24.487, -41.4, 15.8s
ID 306-583: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.881, -3.942, 0.036, 0.098 76.895,  0.360, 17.291, -33.7, 5.8s
ID 307-586: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.792, -3.641, 0.043, 0.082 84.539,  0.227, 20.900, -37.7, 33.6s
ID 308-590: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.607, -3.829, 0.028, 0.081
ID 309-595: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.825, -3.567, 0.038, 0.072 81.710,  0.278, 19.525, -36.2, 10.8s
ID 310-601: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.612, -3.745, 0.032, 0.241
  Refinement failed; continuing search without refined metrics.
ID 311-602: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.732, -3.944, 0.035, 0.080 [refine-failed]
ID 312-606: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.794, -3.642, 0.039, 0.091 87.664,  0.169, 22.474, -39.3, 30.0s
ID 313-607: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.801, -3.881, 0.040, 0.093 84.936,  0.220, 21.097, -37.9, 11.4s
ID 314-608: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.808, -3.672, 0.049, 0.083 89.374,  0.136, 23.359, -40.2, 44.9s
  Refinement failed; continuing search without refined metrics.
ID 315-609: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.760, -3.755, 0.022, 0.077 [refine-failed]
ID 316-611: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.822, -3.377, 0.065, 0.087 89.973,  0.124, 23.674, -40.5, 17.1s
ID 317-612: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.783, -3.502, 0.050, 0.090 82.600,  0.262, 19.952, -36.6, 16.7s
ID 318-613: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.843, -3.814, 0.027, 0.095 88.750,  0.148, 23.034, -39.9, 7.7s
ID 319-616: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.760, -0.991, 0.040, 0.249
ID 320-618: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.681, -3.822, 0.033, 0.077
ID 321-619: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.878, -3.845, 0.050, 0.050 72.584,  0.430, 15.407, -31.5, 14.6s
ID 322-620: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.843, -3.926, 0.039, 0.074 78.146,  0.340, 17.859, -34.3, 29.1s
ID 323-621: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.761, -1.229, 0.025, 0.358
ID 324-622: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.854, -4.026, 0.014, 0.073 81.134,  0.288, 19.251, -35.9, 35.9s
ID 325-623: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.780, -3.895, 0.029, 0.076 89.483,  0.134, 23.416, -40.3, 5.7s
ID 326-624: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.821, -3.879, 0.035, 0.073 88.093,  0.161, 22.694, -39.5, 22.3s
ID 327-626: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.764, -3.614, 0.034, 0.097 87.144,  0.179, 22.208, -39.0, 8.0s
ID 328-627: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.811, -3.259, 0.070, 0.068 84.192,  0.233, 20.729, -37.5, 17.8s
ID 329-628: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.811, -3.661, 0.036, 0.087 79.272,  0.320, 18.377, -34.9, 12.6s
ID 330-630: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.803, -3.732, 0.040, 0.064 87.359,  0.175, 22.318, -39.1, 9.9s
ID 331-631: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.810, -3.874, 0.049, 0.104 91.181,  0.101, 24.314, -41.2, 5.5s
ID 332-632: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.799, -3.750, 0.037, 0.095 88.276,  0.157, 22.789, -39.6, 55.3s
ID 333-636: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.697, -2.115, 0.013, 0.304
ID 334-637: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.706, -3.832, 0.038, 0.073 91.329,  0.098, 24.392, -41.3, 54.8s
ID 335-641: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.767, -3.752, 0.049, 0.093 87.178,  0.178, 22.226, -39.0, 27.3s
  Refinement failed; continuing search without refined metrics.
ID 336-642: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.793, -3.662, 0.048, 0.089 [refine-failed]
ID 337-644: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.810, -3.813, 0.061, 0.085 80.542,  0.298, 18.970, -35.6, 25.8s
ID 338-647: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.718, -3.501, 0.042, 0.080
ID 339-648: * 34  20   12 C2/m           4.79 4i 4i 4i 4i 4i 2b 4i 4i 4i ,  vol=663.0 Å³ 0.691, -3.742, 0.047, 0.071
Metrics: Wr=3.5026, R2=0.9987, Chi2=0.0359, score=0.0898, accepted=True, E=-4.0475, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.5026, R2=0.9987, Chi2=0.0359
Best structure saved to 0518/cifs/Match_Cu8Rb3S6_12.cif
Accepted solution: spg=12, Wr=3.5026, R2=0.9987, Chi2=0.0359, score=0.0898, E=-4.0475, dE=0.0000, 
Good fit found early: spg=12, R2=0.9987, Chi2=0.0359, dE_global=0.0000. 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: 7m 24.0s
  2) Structure inference: 5h 13m 42.1s
  Total: 5h 21m 06.1s
Best solution: spg=12, Wr=3.5026, R2=0.9987, Chi2=0.0359, score=0.0898, E=-4.0475, dE=0.0000, 
Return best result in spg=12.
Best inferred-SG score observed: 0.0898