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P3Sr_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaP3Sr
Crystal Systemmonoclinic
Input SG12
Solved SG5
R20.9954
Chi20.0622
Rwp/Wr6.494
Statusaccepted
Valid Structures375
Candidates7
Total Time6h 19m 23.7s
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Search Details

Phase 1 SGs14
Phase 2 Pairs3
Refined Structures290
Refine Failures81
Reached maximum structure limit and Stop further generation.
Log Preview

  Refinement failed; continuing search without refined metrics.
ID 306-483: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.826, -4.939, 0.026, 0.065 [refine-failed]
ID 307-484: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.875, -4.834, 0.017, 0.074 89.096,  0.134, 11.699, -37.8, 45.6s
ID 308-485: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.841, -4.949, 0.027, 0.097 75.411,  0.379,  8.381, -31.3, 7.5s
ID 309-486: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.889, -4.985, 0.016, 0.061 74.459,  0.395,  8.171, -30.8, 18.2s
ID 310-487: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.895, -4.955, 0.032, 0.069 77.328,  0.347,  8.813, -32.2, 23.0s
ID 311-490: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.725, -4.951, 0.020, 0.069 85.301,  0.206, 10.724, -36.0, 12.7s
ID 312-491: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.803, -4.843, 0.037, 0.044 87.893,  0.157, 11.385, -37.2, 12.3s
ID 313-493: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.821, -4.807, 0.040, 0.073 80.866,  0.286,  9.637, -33.8, 22.0s
  Refinement failed; continuing search without refined metrics.
ID 314-494: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.855, -4.837, 0.025, 0.096 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 315-495: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.879, -4.832, 0.027, 0.075 [refine-failed]
ID 316-496: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.908, -4.944, 0.005, 0.054 61.059,  0.593,  5.495, -24.6, 42.5s
ID 317-497: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.818, -4.915, 0.020, 0.086 83.687,  0.236, 10.322, -35.2, 34.9s
ID 318-499: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.863, -4.896, 0.021, 0.083 85.464,  0.203, 10.765, -36.0, 30.3s
ID 319-500: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.881, -4.946, 0.038, 0.067 79.277,  0.314,  9.263, -33.1, 25.8s
ID 320-502: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.796, -4.897, 0.030, 0.079 86.058,  0.192, 10.915, -36.3, 8.8s
  Refinement failed; continuing search without refined metrics.
ID 321-503: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.905, -4.882, 0.032, 0.072 [refine-failed]
ID 322-504: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.820, -4.889, 0.024, 0.072 86.696,  0.180, 11.077, -36.6, 18.2s
ID 323-505: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.770, -4.929, 0.013, 0.075 87.816,  0.158, 11.365, -37.2, 46.4s
ID 324-506: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.896, -4.953, 0.030, 0.078 74.691,  0.391,  8.222, -30.9, 14.8s
ID 325-508: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.888, -4.912, 0.026, 0.078 72.127,  0.432,  7.667, -29.7, 11.0s
ID 326-509: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.925, -4.988, 0.014, 0.087 70.723,  0.454,  7.372, -29.1, 8.6s
ID 327-510: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.885, -4.954, 0.012, 0.086 83.228,  0.244, 10.209, -35.0, 49.6s
ID 328-511: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.775, -4.921, 0.029, 0.076 91.162,  0.093, 12.248, -38.8, 8.4s
ID 329-513: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.873, -4.885, 0.017, 0.074 79.671,  0.307,  9.355, -33.3, 30.8s
ID 330-514: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.840, -4.937, 0.028, 0.053 84.438,  0.222, 10.508, -35.5, 27.8s
  Refinement failed; continuing search without refined metrics.
ID 331-516: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.887, -4.963, 0.024, 0.079 [refine-failed]
ID 332-518: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.942, -4.970, 0.020, 0.099 76.669,  0.359,  8.663, -31.9, 22.2s
ID 333-520: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.867, -4.828, 0.021, 0.071 82.506,  0.257, 10.033, -34.6, 17.4s
  Refinement failed; continuing search without refined metrics.
ID 334-521: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.776, -4.761, 0.032, 0.083 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 335-524: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.850, -4.941, 0.010, 0.093 [refine-failed]
ID 336-525: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.770, -4.961, 0.018, 0.063 86.130,  0.190, 10.933, -36.4, 18.3s
ID 337-526: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.809, -4.896, 0.018, 0.058 75.140,  0.384,  8.321, -31.1, 14.6s
  Refinement failed; continuing search without refined metrics.
ID 338-527: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.904, -4.902, 0.015, 0.093 [refine-failed]
ID 339-530: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.909, -4.807, 0.023, 0.073 69.671,  0.470,  7.154, -28.6, 27.2s
  Refinement failed; continuing search without refined metrics.
ID 340-531: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.918, -4.863, 0.029, 0.098 [refine-failed]
ID 341-532: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.902, -4.941, 0.029, 0.065 74.676,  0.391,  8.219, -30.9, 12.8s
  Refinement failed; continuing search without refined metrics.
ID 342-535: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.839, -4.892, 0.021, 0.079 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 343-537: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.900, -4.869, 0.017, 0.091 [refine-failed]
ID 344-539: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.897, -4.848, 0.027, 0.060 78.959,  0.320,  9.188, -32.9, 47.2s
ID 345-540: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.934, -4.943, 0.033, 0.091 56.768,  0.648,  4.749, -22.7, 29.7s
  Refinement failed; continuing search without refined metrics.
ID 346-541: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.886, -4.942, 0.035, 0.092 [refine-failed]
ID 347-543: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.932, -4.985, 0.017, 0.095 71.479,  0.442,  7.530, -29.4, 15.5s
  Refinement failed; continuing search without refined metrics.
ID 348-546: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.893, -4.808, 0.034, 0.076 [refine-failed]
ID 349-547: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.874, -4.871, 0.024, 0.092 78.376,  0.330,  9.053, -32.7, 20.1s
ID 350-548: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.873, -4.928, 0.033, 0.036 79.196,  0.316,  9.244, -33.1, 30.7s
ID 351-552: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.890, -4.954, 0.014, 0.046 86.139,  0.190, 10.935, -36.4, 37.8s
ID 352-553: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.794, -4.891, 0.020, 0.061 86.921,  0.176, 11.135, -36.7, 19.1s
ID 353-554: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.924, -4.939, 0.002, 0.093 65.878,  0.526,  6.396, -26.8, 9.7s
ID 354-555: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.838, -4.950, 0.014, 0.080 82.568,  0.256, 10.048, -34.7, 59.9s
ID 355-556: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.908, -4.945, 0.024, 0.047 77.326,  0.347,  8.812, -32.2, 9.4s
ID 356-557: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.888, -4.963, 0.023, 0.084 77.387,  0.346,  8.826, -32.2, 6.6s
ID 357-558: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.737, -4.988, 0.032, 0.071 90.193,  0.112, 11.989, -38.3, 17.9s
ID 358-559: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.813, -4.960, 0.022, 0.055 81.791,  0.270,  9.859, -34.3, 16.1s
ID 359-560: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.777, -4.954, 0.022, 0.071 87.257,  0.169, 11.221, -36.9, 33.6s
ID 360-561: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.918, -4.868, 0.022, 0.076 71.194,  0.447,  7.470, -29.3, 33.0s
ID 361-567: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.954, -4.938, 0.028, 0.081 69.399,  0.474,  7.098, -28.5, 15.5s
ID 362-568: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.905, -4.994, 0.024, 0.084 68.463,  0.488,  6.908, -28.0, 19.4s
ID 363-569: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.839, -4.968, 0.022, 0.062 83.967,  0.231, 10.391, -35.3, 9.4s
ID 364-571: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.841, -4.883, 0.023, 0.093 80.277,  0.297,  9.498, -33.6, 11.1s
ID 365-572: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.894, -4.963, 0.020, 0.084 74.407,  0.396,  8.159, -30.8, 20.4s
  Refinement failed; continuing search without refined metrics.
ID 366-573: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.880, -4.978, 0.005, 0.093 [refine-failed]
ID 367-574: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.883, -4.886, 0.022, 0.077 77.621,  0.342,  8.880, -32.3, 20.1s
ID 368-576: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.833, -4.915, 0.027, 0.082 75.376,  0.380,  8.373, -31.3, 55.2s
ID 369-579: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.767, -4.900, 0.035, 0.067 89.860,  0.119, 11.901, -38.1, 55.7s
ID 370-580: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.871, -4.924, 0.033, 0.093 73.965,  0.403,  8.063, -30.6, 22.5s
ID 371-581: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.919, -4.999, 0.022, 0.092 78.190,  0.333,  9.010, -32.6, 10.8s
ID 372-582: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.866, -4.909, 0.029, 0.069 74.912,  0.388,  8.271, -31.0, 32.5s
  Refinement failed; continuing search without refined metrics.
ID 373-583: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.895, -4.982, 0.006, 0.068 [refine-failed]
ID 374-586: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.908, -4.934, 0.020, 0.085 75.382,  0.380,  8.375, -31.3, 40.1s
ID 375-588: * 32  27    5 C2             3.33 4c 4c 4c 4c 4c 2b 2a 4c 4c ,  vol=720.5 Å³ 0.935, -4.986, 0.015, 0.071 66.617,  0.516,  6.540, -27.2, 21.2s
Metrics: Wr=6.4940, R2=0.9954, Chi2=0.0622, score=-1.1169, accepted=True, E=-4.9225, dE=0.0882
Early stop: excellent solution found.

Final refinement results: Wr=6.4940, R2=0.9954, Chi2=0.0622
Best structure saved to 0518/cifs/Match_P3Sr_5.cif
Accepted solution: spg=5, Wr=6.4940, R2=0.9954, Chi2=0.0622, score=-1.1169, E=-4.9225, dE=0.0882, 
Good fit found early: spg=5, R2=0.9954, Chi2=0.0622, dE_global=0.0882. Stopping search after pair 1/3 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 21m 02.4s
  2) Structure inference: 5h 58m 21.3s
  Total: 6h 19m 23.7s
Best solution: spg=5, Wr=6.4940, R2=0.9954, Chi2=0.0622, score=-1.1169, E=-4.9225, dE=0.0882, 
Return best result in spg=5.
Best inferred-SG score observed: -1.1169