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Cs3F4Li_12

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCs3F4Li
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9984
Chi20.0342
Rwp/Wr3.8177
Statusaccepted
Valid Structures657
Candidates15
Total Time12h 6m 19.8s
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Search Details

Phase 1 SGs3
Phase 2 Pairs2
Refined Structures266
Refine Failures272
Reached maximum structure limit and Stop further generation.
Log Preview

ID 594-294: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.861, -3.871, 0.024, 0.079 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 595-296: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.888, -3.812, 0.025, 0.068 [refine-failed]
ID 596-298: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.918, -4.049, 0.023, 0.070 53.176,  0.697,  6.640, -21.6, 40.3s
  Refinement failed; continuing search without refined metrics.
ID 597-302: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.731, -3.843, 0.028, 0.086 [refine-failed]
ID 598-305: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.768, -4.020, 0.017, 0.096 79.986,  0.315, 15.024, -34.5, 28.8s
ID 599-307: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.830, -4.105, 0.014, 0.063 82.033,  0.279, 15.803, -35.6, 43.1s
  Refinement failed; continuing search without refined metrics.
ID 600-309: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.830, -4.094, 0.016, 0.090 [refine-failed]
ID 601-312: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.831, -4.122, 0.013, 0.097 73.859,  0.416, 12.810, -31.5, 27.8s
ID 602-323: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.846, -3.956, 0.026, 0.076 86.173,  0.205, 17.438, -37.6, 11.8s
ID 603-324: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.802, -4.040, 0.023, 0.089 92.320,  0.087, 20.014, -40.8, 11.8s
ID 604-326: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.880, -4.125, 0.012, 0.071 87.622,  0.178, 18.029, -38.4, 9.3s
ID 605-329: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.790, -4.025, 0.026, 0.059 93.298,  0.068, 20.441, -41.3, 9.4s
  Refinement failed; continuing search without refined metrics.
ID 606-331: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.771, -3.967, 0.013, 0.096 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 607-334: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.866, -3.809, 0.020, 0.088 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 608-335: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.843, -4.106, 0.015, 0.042 [refine-failed]
ID 609-336: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.806, -4.057, 0.028, 0.082 84.660,  0.232, 16.831, -36.9, 48.0s
ID 610-339: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.756, -4.067, 0.022, 0.057 84.645,  0.233, 16.825, -36.9, 18.1s
ID 611-346: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.823, -4.124, 0.014, 0.088 76.242,  0.377, 13.650, -32.7, 24.8s
ID 612-347: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.766, -4.058, 0.031, 0.088 81.048,  0.297, 15.425, -35.1, 22.1s
ID 613-352: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.990, -4.211, 0.001, 0.053  3.819,  0.998,  0.034, -0.0, 16.3s
  Refinement failed; continuing search without refined metrics.
ID 614-354: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.780, -3.946, 0.022, 0.087 [refine-failed]
ID 615-357: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.972, -4.141, 0.004, 0.097  3.818,  0.998,  0.034, -0.0, 33.3s [best-energy-ok]
ID 616-360: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.836, -3.892, 0.020, 0.083 84.436,  0.236, 16.742, -36.8, 27.5s
ID 617-364: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.818, -4.159, 0.013, 0.053 78.781,  0.335, 14.575, -33.9, 18.5s
ID 618-365: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.731, -3.521, 0.029, 0.099
ID 619-369: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.812, -3.800, 0.039, 0.066 81.116,  0.295, 15.451, -35.1, 23.4s
ID 620-370: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.787, -4.031, 0.017, 0.083 78.639,  0.338, 14.522, -33.9, 12.0s
  Refinement failed; continuing search without refined metrics.
ID 621-376: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.876, -4.006, 0.029, 0.072 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 622-378: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.775, -4.034, 0.016, 0.116 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 623-379: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.974, -4.150, 0.002, 0.090 [refine-failed]
ID 624-381: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.904, -4.049, 0.023, 0.067 63.694,  0.566,  9.527, -26.5, 41.5s
ID 625-383: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.741, -3.910, 0.023, 0.078 89.606,  0.140, 18.855, -39.4, 29.5s
  Refinement failed; continuing search without refined metrics.
ID 626-385: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.903, -4.049, 0.024, 0.052 [refine-failed]
ID 627-387: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.823, -4.104, 0.014, 0.060 74.691,  0.403, 13.100, -31.9, 36.5s
ID 628-392: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.860, -3.860, 0.025, 0.167 86.088,  0.206, 17.404, -37.6, 10.7s
ID 629-393: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.935, -4.182, 0.002, 0.224  3.818,  0.998,  0.034, -0.0, 13.5s
ID 630-395: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.828, -4.106, 0.015, 0.500 80.210,  0.311, 15.108, -34.6, 20.0s
ID 631-398: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.807, -3.908, 0.042, 0.114 85.194,  0.223, 17.044, -37.2, 10.4s
ID 632-403: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.991, -4.210, 0.001, 0.090  3.818,  0.998,  0.034, -0.0, 16.5s
ID 633-404: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.775, -4.019, 0.016, 0.077 77.778,  0.352, 14.206, -33.4, 18.4s
  Refinement failed; continuing search without refined metrics.
ID 634-406: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.920, -4.046, 0.022, 0.084 [refine-failed]
ID 635-408: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.989, -4.210, 0.001, 0.095  3.820,  0.998,  0.034, -0.0, 27.8s
ID 636-409: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.767, -4.066, 0.022, 0.061 87.368,  0.183, 17.925, -38.3, 36.2s
ID 637-410: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.906, -4.049, 0.024, 0.098 59.423,  0.622,  8.292, -24.5, 33.4s
ID 638-416: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.846, -4.003, 0.022, 0.082 86.479,  0.199, 17.562, -37.8, 27.6s
ID 639-418: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.825, -4.123, 0.014, 0.082 77.026,  0.365, 13.932, -33.0, 24.9s
ID 640-426: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.823, -4.103, 0.014, 0.081 83.071,  0.261, 16.205, -36.1, 25.5s
  Refinement failed; continuing search without refined metrics.
ID 641-430: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.807, -3.890, 0.021, 0.071 [refine-failed]
ID 642-433: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.810, -3.892, 0.032, 0.072 77.812,  0.352, 14.218, -33.4, 36.8s
  Refinement failed; continuing search without refined metrics.
ID 643-439: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.737, -3.989, 0.022, 0.072 [refine-failed]
ID 644-440: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.803, -3.991, 0.026, 0.088 80.285,  0.310, 15.136, -34.7, 44.0s
  Refinement failed; continuing search without refined metrics.
ID 645-443: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.903, -3.982, 0.026, 0.092 [refine-failed]
ID 646-444: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.830, -4.123, 0.012, 0.086 73.239,  0.426, 12.596, -31.2, 43.1s
  Refinement failed; continuing search without refined metrics.
ID 647-445: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.797, -4.004, 0.026, 0.082 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 648-447: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.738, -3.951, 0.018, 0.098 [refine-failed]
ID 649-459: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.772, -4.017, 0.016, 0.084 77.076,  0.364, 13.951, -33.1, 42.4s
ID 650-460: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.990, -4.211, 0.001, 0.084  3.818,  0.998,  0.034, -0.0, 16.0s
  Refinement failed; continuing search without refined metrics.
ID 651-461: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.816, -4.025, 0.034, 0.080 [refine-failed]
ID 652-465: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.819, -4.158, 0.015, 0.084 79.439,  0.324, 14.819, -34.3, 35.7s
ID 653-466: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.950, -3.943, 0.024, 0.080  9.179,  0.991,  0.198, -2.2, 54.3s
  Refinement failed; continuing search without refined metrics.
ID 654-468: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.713, -3.960, 0.013, 0.082 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 655-476: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.731, -3.966, 0.024, 0.083 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 656-478: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.833, -4.064, 0.012, 0.095 [refine-failed]
ID 657-479: * 32  19   12 C2/m           4.25 4i 4i 4i 4i 4i 4i 4h 4i ,  vol=752.9 Å³ 0.720, -3.937, 0.026, 0.086 91.186,  0.110, 19.526, -40.2, 18.3s
Metrics: Wr=3.8177, R2=0.9984, Chi2=0.0342, score=-0.0363, accepted=True, E=-4.1408, dE=0.0699
Early stop: excellent solution found.

Final refinement results: Wr=3.8177, R2=0.9984, Chi2=0.0342
Best structure saved to 0518/cifs/Match_Cs3F4Li_12.cif
Accepted solution: spg=12, Wr=3.8177, R2=0.9984, Chi2=0.0342, score=-0.0363, E=-4.1408, dE=0.0699, 
Good fit found early: spg=12, R2=0.9984, Chi2=0.0342, dE_global=0.0699. Stopping search after pair 2/2 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 9m 45.2s
  2) Structure inference: 11h 56m 34.6s
  Total: 12h 6m 19.8s
Best solution: spg=12, Wr=3.8177, R2=0.9984, Chi2=0.0342, score=-0.0363, E=-4.1408, dE=0.0699, 
Return best result in spg=12.
Best inferred-SG score observed: -0.0363