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Ba2BrP7_11

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaBa2BrP7
Crystal Systemmonoclinic
Input SG11
Solved SG11
R20.1544
Chi228.3028
Rwp/Wr86.2936
Statusbest_result
Valid Structures963
Candidates4
Total Time17h 48m 02.2s
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Search Details

Phase 1 SGs8
Phase 2 Pairs2
Refined Structures172
Refine Failures609
More than one attempt reached and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 905-351: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.818, -4.769, 0.016, 0.089 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 906-355: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.814, -4.812, 0.008, 0.069 [refine-failed]
ID 907-356: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.779, -4.810, 0.018, 0.071
  Refinement failed; continuing search without refined metrics.
ID 908-358: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.878, -4.689, 0.013, 0.081 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 909-359: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.791, -4.809, 0.009, 0.084 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 910-360: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.869, -4.736, 0.027, 0.079 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 911-361: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.798, -4.825, 0.004, 0.079 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 912-362: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.818, -4.650, 0.013, 0.073 [refine-failed]
ID 913-363: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.770, -4.706, 0.018, 0.064
  Refinement failed; continuing search without refined metrics.
ID 914-364: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.814, -4.741, 0.004, 0.093 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 915-366: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.842, -4.896, 0.014, 0.083 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 916-368: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.885, -4.696, 0.013, 0.080 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 917-370: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.799, -4.785, 0.016, 0.092 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 918-371: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.889, -4.865, 0.002, 0.078 [refine-failed]
ID 919-372: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.755, -4.771, 0.010, 0.070
ID 920-373: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.763, -4.466, 0.015, 0.061
ID 921-376: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.704, -4.784, 0.008, 0.068
  Refinement failed; continuing search without refined metrics.
ID 922-377: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.805, -4.793, 0.008, 0.071 [refine-failed]
ID 923-378: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.770, -4.818, 0.012, 0.061
  Refinement failed; continuing search without refined metrics.
ID 924-380: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.811, -4.850, 0.011, 0.077 [refine-failed]
ID 925-381: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.706, -4.706, 0.013, 0.094
  Refinement failed; continuing search without refined metrics.
ID 926-382: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.846, -4.805, 0.020, 0.079 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 927-384: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.837, -4.757, 0.014, 0.074 [refine-failed]
ID 928-385: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.721, -4.747, 0.021, 0.083
ID 929-387: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.719, -4.818, 0.012, 0.074
  Refinement failed; continuing search without refined metrics.
ID 930-388: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.827, -4.737, 0.017, 0.082 [refine-failed]
ID 931-390: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.679, -4.799, 0.013, 0.079
ID 932-391: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.654, -4.772, 0.029, 0.084
ID 933-393: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.714, -4.768, 0.011, 0.086
  Refinement failed; continuing search without refined metrics.
ID 934-395: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.786, -4.828, 0.005, 0.087 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 935-398: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.815, -4.787, 0.013, 0.039 [refine-failed]
ID 936-401: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.754, -4.793, 0.012, 0.077
ID 937-403: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.814, -4.773, 0.013, 0.070 89.019,  0.100, 30.119, -41.5, 58.7s
  Refinement failed; continuing search without refined metrics.
ID 938-404: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.890, -4.769, 0.014, 0.072 [refine-failed]
ID 939-405: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.740, -4.720, 0.016, 0.091
ID 940-406: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.768, -4.691, 0.026, 0.084
ID 941-407: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.730, -4.747, 0.035, 0.086
  Refinement failed; continuing search without refined metrics.
ID 942-409: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.788, -4.740, 0.024, 0.090 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 943-410: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.788, -4.769, 0.011, 0.074 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 944-413: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.856, -4.805, 0.006, 0.098 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 945-414: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.839, -4.774, 0.001, 0.072 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 946-417: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.789, -4.571, 0.026, 0.084 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 947-418: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.866, -4.807, 0.015, 0.090 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 948-421: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.883, -4.701, 0.015, 0.084 [refine-failed]
ID 949-425: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.755, -4.865, 0.006, 0.036
  Refinement failed; continuing search without refined metrics.
ID 950-426: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.820, -4.804, 0.011, 0.086 [refine-failed]
ID 951-427: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.759, -4.817, 0.010, 0.088
ID 952-435: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.773, -4.790, 0.011, 0.095
  Refinement failed; continuing search without refined metrics.
ID 953-436: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.785, -4.536, 0.024, 0.081 [refine-failed]
ID 954-437: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.741, -4.656, 0.038, 0.098
ID 955-438: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.745, -4.777, 0.026, 0.071
  Refinement failed; continuing search without refined metrics.
ID 956-440: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.800, -4.643, 0.030, 0.075 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 957-441: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.816, -4.767, 0.018, 0.080 [refine-failed]
ID 958-443: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.692, -4.713, 0.020, 0.082
  Refinement failed; continuing search without refined metrics.
ID 959-444: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.863, -4.792, 0.015, 0.089 [refine-failed]
ID 960-446: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.878, -4.741, 0.011, 0.079 84.005,  0.199, 26.821, -38.7, 48.9s
  Refinement failed; continuing search without refined metrics.
ID 961-447: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.846, -4.779, 0.015, 0.089 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 962-452: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.859, -4.780, 0.006, 0.085 [refine-failed]
ID 963-453: * 20  21   11 P21/m          3.56 4f 2e 4f 4f 2e 2e 2e ,  vol=533.2 Å³ 0.757, -4.721, 0.024, 0.093
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 21.4s
  2) Structure inference: 17h 37m 40.8s
  Total: 17h 48m 02.2s
No acceptance; return best result in spg=11
Best inferred-SG score observed: -27.4122