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Ge6Mg7Pr4_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaGe6Mg7Pr4
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.2662
Chi228.7179
Rwp/Wr80.7038
Statusbest_result
Valid Structures398
Candidates2
Total Time11h 50m 10.6s
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Search Details

Phase 1 SGs3
Phase 2 Pairs2
Refined Structures166
Refine Failures225
More than one attempt reached and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 342-546: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.827, -3.748, 0.009, 0.086 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 343-547: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.852, -3.780, 0.003, 0.084 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 344-548: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.790, -3.591, 0.031, 0.083 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 345-550: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.775, -3.639, 0.014, 0.067 [refine-failed]
ID 346-551: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.902, -3.637, 0.015, 0.088 84.422,  0.197, 31.425, -39.8, 15.7s
ID 347-553: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.881, -3.729, 0.019, 0.079 82.073,  0.241, 29.701, -38.4, 19.2s
ID 348-557: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.904, -3.744, 0.006, 0.085 71.616,  0.422, 22.614, -32.5, 10.2s
ID 349-561: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.846, -3.539, 0.019, 0.079 82.160,  0.240, 29.763, -38.5, 11.0s
  Refinement failed; continuing search without refined metrics.
ID 350-568: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.869, -3.662, 0.029, 0.076 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 351-569: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.896, -3.830, 0.007, 0.078 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 352-570: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.849, -3.696, 0.030, 0.088 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 353-572: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.834, -3.810, 0.005, 0.077 [refine-failed]
ID 354-573: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.810, -3.397, 0.043, 0.091 86.629,  0.155, 33.090, -41.0, 18.1s
ID 355-575: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.832, -3.736, 0.018, 0.080 78.128,  0.312, 26.914, -36.2, 16.8s
ID 356-579: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.800, -3.814, 0.007, 0.088 87.966,  0.128, 34.119, -41.8, 6.4s
ID 357-581: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.859, -3.599, 0.047, 0.089 77.055,  0.331, 26.180, -35.6, 58.1s
  Refinement failed; continuing search without refined metrics.
ID 358-583: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.846, -3.756, 0.011, 0.091 [refine-failed]
ID 359-592: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.773, 1.547, 0.009, 0.338
  Refinement failed; continuing search without refined metrics.
ID 360-595: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.730, -3.679, 0.003, 0.079 [refine-failed]
ID 361-596: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.827, -3.620, 0.023, 0.072 89.456,  0.098, 35.285, -42.7, 39.7s
ID 362-598: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.864, -3.743, 0.008, 0.081 80.812,  0.264, 28.795, -37.7, 9.2s
  Refinement failed; continuing search without refined metrics.
ID 363-599: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.844, -3.657, 0.032, 0.069 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 364-601: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.795, -3.772, 0.003, 0.058 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 365-606: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.797, -3.746, 0.030, 0.087 [refine-failed]
ID 366-608: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.878, -3.758, 0.009, 0.082 66.144,  0.507, 19.291, -29.6, 21.8s
ID 367-609: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.769, 1.143, 0.104, 0.323
ID 368-611: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.850, -3.593, 0.019, 0.080 85.065,  0.185, 31.905, -40.1, 16.9s
ID 369-612: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.891, -3.520, 0.025, 0.056 82.246,  0.238, 29.826, -38.5, 15.7s
  Refinement failed; continuing search without refined metrics.
ID 370-616: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.934, -3.563, 0.031, 0.089 [refine-failed]
ID 371-620: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.820, -3.685, 0.009, 0.068 81.093,  0.259, 28.995, -37.8, 27.6s
  Refinement failed; continuing search without refined metrics.
ID 372-621: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.852, -3.725, 0.016, 0.068 [refine-failed]
ID 373-622: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.836, -3.723, 0.017, 0.081 86.348,  0.160, 32.875, -40.9, 14.3s
  Refinement failed; continuing search without refined metrics.
ID 374-627: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.846, -3.634, 0.020, 0.078 [refine-failed]
ID 375-628: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.866, -3.716, 0.011, 0.078 71.432,  0.425, 22.498, -32.4, 40.9s
ID 376-632: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.918, -3.684, 0.012, 0.064 86.499,  0.157, 32.991, -41.0, 8.1s
  Refinement failed; continuing search without refined metrics.
ID 377-633: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.846, -3.641, 0.018, 0.073 [refine-failed]
ID 378-647: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.851, -3.703, 0.007, 0.096 80.612,  0.268, 28.653, -37.6, 25.7s
  Refinement failed; continuing search without refined metrics.
ID 379-653: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.909, -3.711, 0.013, 0.091 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 380-654: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.769, -3.788, 0.016, 0.064 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 381-659: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.811, -3.751, 0.017, 0.074 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 382-664: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.843, -3.648, 0.037, 0.100 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 383-665: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.927, -3.798, 0.011, 0.092 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 384-675: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.790, -3.771, 0.018, 0.058 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 385-677: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.810, -3.635, 0.011, 0.064 [refine-failed]
ID 386-680: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.799, -3.675, 0.039, 0.048 82.061,  0.241, 29.692, -38.4, 26.1s
ID 387-681: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.895, -3.546, 0.021, 0.090 85.296,  0.180, 32.079, -40.3, 7.7s
  Refinement failed; continuing search without refined metrics.
ID 388-682: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.785, -3.738, 0.009, 0.081 [refine-failed]
ID 389-683: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.899, -3.692, 0.011, 0.071 78.162,  0.312, 26.937, -36.2, 21.2s
  Refinement failed; continuing search without refined metrics.
ID 390-684: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.817, -3.785, 0.006, 0.086 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 391-687: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.766, -3.638, 0.029, 0.081 [refine-failed]
ID 392-688: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.804, 1.908, 0.013, 0.071 84.796,  0.190, 31.704, -40.0, 37.9s
  Refinement failed; continuing search without refined metrics.
ID 393-705: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.862, -3.616, 0.022, 0.068 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 394-708: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.904, -3.761, 0.013, 0.073 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 395-712: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.840, -3.652, 0.017, 0.384 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 396-713: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.869, -3.660, 0.012, 0.083 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 397-719: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.782, -3.770, 0.002, 0.070 [refine-failed]
ID 398-720: * 34  20   12 C2/m           4.88 4i 4i 4i 4i 4i 4i 2d 4i 4i ,  vol=796.5 Å³ 0.813, -3.706, 0.004, 0.060 87.078,  0.146, 33.433, -41.3, 26.0s
Metrics: Wr=80.7038, R2=0.2662, Chi2=28.7179, score=-37.6258, accepted=False, E=-3.8359, dE=0.1028

Final refinement results: Wr=80.7038, R2=0.2662, Chi2=28.7179
Best structure saved to 0518/cifs/Match_Ge6Mg7Pr4_12.cif
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 4m 31.0s
  2) Structure inference: 11h 45m 39.6s
  Total: 11h 50m 10.6s
No acceptance; return best result in spg=12
Best inferred-SG score observed: -37.6258