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AsNaS2_14

Solved Structure

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Energy-R2 Fit

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FormulaAsNaS2
Crystal Systemmonoclinic
Input SG14
Solved SG14
R20.9986
Chi20.0474
Rwp/Wr3.4823
Statusaccepted
Valid Structures70
Candidates36
Total Time1h 18m 01.0s
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Search Details

Phase 1 SGs15
Phase 2 Pairs21
Refined Structures12
Refine Failures39
Reached maximum structure limit and Stop further generation.
Log Preview

ID 16-20: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.934, -3.848, 0.011, 0.055 22.571,  0.943,  1.991, -8.0, 49.5s
ID 17-21: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.553, -3.933, 0.019, 0.081
  Refinement failed; continuing search without refined metrics.
ID 18-22: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.861, -4.054, 0.012, 0.074 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 19-23: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.951, -4.148, 0.003, 0.071 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 20-24: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.750, -3.901, 0.010, 0.165 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 21-25: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.750, -3.818, 0.000, 0.073 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 22-26: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.948, -4.111, 0.002, 0.070 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 23-27: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.939, -4.159, 0.001, 0.078 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 24-28: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.722, -3.933, 0.013, 0.081 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 25-29: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.942, -4.146, 0.003, 0.058 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 26-30: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.917, -4.112, 0.000, 0.062 [refine-failed]
ID 27-31: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.749, -3.828, 0.000, 0.064 76.754,  0.340, 23.029, -34.8, 48.3s
  Refinement failed; continuing search without refined metrics.
ID 28-32: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.785, -3.851, 0.006, 0.091 [refine-failed]
ID 29-33: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.699, -3.929, 0.013, 0.204
ID 30-34: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.684, -3.946, 0.011, 0.078
  Refinement failed; continuing search without refined metrics.
ID 31-35: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.717, -3.988, 0.004, 0.071 [refine-failed]
ID 32-36: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.968, -4.153, 0.003, 0.087 15.605,  0.973,  0.952, -5.0, 51.5s
  Refinement failed; continuing search without refined metrics.
ID 33-37: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.969, -4.152, 0.002, 0.063 [refine-failed]
ID 34-38: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.696, -4.009, 0.011, 0.076
ID 35-39: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.542, -3.939, 0.006, 0.089
ID 36-40: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.685, -3.937, 0.004, 0.199
ID 37-42: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.550, -4.060, 0.008, 0.085
  Refinement failed; continuing search without refined metrics.
ID 38-43: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.937, -4.147, 0.003, 0.062 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 39-46: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.944, -4.005, 0.001, 0.203 [refine-failed]
ID 40-47: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.521, -3.762, 0.005, 0.065
  Refinement failed; continuing search without refined metrics.
ID 41-49: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.927, -4.123, 0.003, 0.079 [refine-failed]
ID 42-50: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.618, -3.925, 0.019, 0.074
ID 43-51: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.900, -4.116, 0.001, 0.077 77.173,  0.333, 23.281, -35.0, 56.4s
ID 44-52: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.869, -3.786, 0.008, 0.080 73.526,  0.394, 21.133, -33.0, 51.5s
ID 45-53: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.650, -3.763, 0.013, 0.080
  Refinement failed; continuing search without refined metrics.
ID 46-54: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.930, -4.117, 0.001, 0.052 [refine-failed]
ID 47-56: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.661, -3.950, 0.019, 0.074
  Refinement failed; continuing search without refined metrics.
ID 48-57: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.913, -4.037, 0.000, 0.065 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 49-58: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.769, -3.854, 0.005, 0.061 [refine-failed]
ID 50-59: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.591, -3.910, 0.007, 0.084
  Refinement failed; continuing search without refined metrics.
ID 51-60: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.700, -4.052, 0.013, 0.062 [refine-failed]
ID 52-61: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.657, -3.901, 0.004, 0.078
ID 53-62: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.738, -4.018, 0.000, 0.142 88.402,  0.125, 30.549, -41.3, 51.3s
  Refinement failed; continuing search without refined metrics.
ID 54-64: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.963, -4.150, 0.002, 0.073 [refine-failed]
ID 55-66: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.684, -4.055, 0.014, 0.068
ID 56-67: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.729, -3.951, 0.001, 0.077 86.376,  0.164, 29.165, -40.1, 28.0s
  Refinement failed; continuing search without refined metrics.
ID 57-69: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.710, -3.836, 0.009, 0.083 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 58-70: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.908, -4.041, 0.001, 0.055 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 59-71: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.930, -4.141, 0.001, 0.230 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 60-72: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.914, -4.114, 0.001, 0.082 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 61-73: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.924, -4.130, 0.004, 0.070 [refine-failed]
ID 62-74: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.613, -3.924, 0.006, 0.083
ID 63-76: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.966, -4.147, 0.000, 0.067 15.531,  0.973,  0.943, -4.9, 53.8s
  Refinement failed; continuing search without refined metrics.
ID 64-77: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.742, -3.854, 0.007, 0.080 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 65-78: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.930, -4.144, 0.003, 0.077 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 66-80: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.941, -4.149, 0.000, 0.080 [refine-failed]
ID 67-81: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.963, -4.157, 0.002, 0.049  3.498,  0.999,  0.048, 0.1, 18.8s
ID 68-82: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.909, -4.132, 0.002, 0.080 75.998,  0.353, 22.578, -34.4, 8.4s
  Refinement failed; continuing search without refined metrics.
ID 69-83: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.891, -3.723, 0.011, 0.070 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 70-84: * 16  16   14 P21/c          2.72 4e 4e 4e 4e ,  vol=395.9 Å³ 0.904, -4.142, 0.003, 0.063 [refine-failed]
Metrics: Wr=3.4823, R2=0.9986, Chi2=0.0474, score=0.0955, accepted=True, E=-4.1615, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=3.4823, R2=0.9986, Chi2=0.0474
Best structure saved to 0518/cifs/Match_AsNaS2_14.cif
Accepted solution: spg=14, Wr=3.4823, R2=0.9986, Chi2=0.0474, score=0.0955, E=-4.1615, dE=0.0000, 
Good fit found early: spg=14, R2=0.9986, Chi2=0.0474, dE_global=0.0000. Stopping search after pair 1/21 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 16m 15.6s
  2) Structure inference: 1h 1m 45.4s
  Total: 1h 18m 01.0s
Best solution: spg=14, Wr=3.4823, R2=0.9986, Chi2=0.0474, score=0.0955, E=-4.1615, dE=0.0000, 
Return best result in spg=14.
Best inferred-SG score observed: 0.0955