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S4V_15

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaS4V
Crystal Systemmonoclinic
Input SG15
Solved SG15
R20.998
Chi20.0191
Rwp/Wr4.3816
Statusaccepted
Valid Structures457
Candidates30
Total Time5h 14m 59.6s
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Search Details

Phase 1 SGs10
Phase 2 Pairs8
Refined Structures111
Refine Failures76
Reached maximum structure limit and Stop further generation.
Log Preview

ID 382-39: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.591, -5.435, 0.015, 0.075
ID 383-40: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.754, -5.475, 0.015, 0.096 58.242,  0.647,  3.378, -23.0, 22.3s
ID 384-42: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.647, -5.362, 0.008, 0.056
ID 385-45: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.957, -5.593, 0.017, 0.058 11.454,  0.986,  0.131, -3.1, 17.8s [best-energy-ok]
ID 386-47: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.620, -5.467, 0.006, 0.080
ID 387-48: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.886, -5.452, 0.003, 0.078 82.861,  0.286,  6.837, -34.1, 13.6s
ID 388-50: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.277, -5.571, 0.001, 0.079
ID 389-51: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.927, -5.406, 0.002, 0.077 88.084,  0.193,  7.727, -36.5, 9.6s
ID 390-53: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.867, -5.457, 0.002, 0.205 84.983,  0.249,  7.192, -35.1, 8.9s
ID 391-55: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.825, -5.501, 0.008, 0.078 25.337,  0.933,  0.639, -8.9, 50.4s
ID 392-56: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.752, -5.501, 0.006, 0.086 65.527,  0.553,  4.276, -26.2, 13.3s
  Refinement failed; continuing search without refined metrics.
ID 393-57: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.756, -5.393, 0.008, 0.193 [refine-failed]
ID 394-58: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.685, -5.391, 0.001, 0.059
ID 395-60: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.892, -5.535, 0.006, 0.095 92.389,  0.112,  8.500, -38.5, 15.3s
ID 396-62: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.496, -5.241, 0.006, 0.067
  Refinement failed; continuing search without refined metrics.
ID 397-63: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.725, -5.340, 0.007, 0.060 [refine-failed]
ID 398-64: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.881, -5.456, 0.007, 0.081 93.273,  0.095,  8.664, -38.9, 12.9s
ID 399-69: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.673, -5.426, 0.002, 0.056
ID 400-70: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.844, -5.495, 0.004, 0.090 25.987,  0.930,  0.673, -9.1, 37.9s
ID 401-71: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.864, -5.486, 0.017, 0.076 87.796,  0.198,  7.676, -36.4, 7.9s
ID 402-72: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.766, -5.068, 0.003, 0.272
ID 403-73: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.648, -5.488, 0.009, 0.131
ID 404-74: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.935, -5.495, 0.010, 0.065 78.109,  0.365,  6.076, -31.9, 8.7s
  Refinement failed; continuing search without refined metrics.
ID 405-75: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.864, -5.385, 0.008, 0.110 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 406-76: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.916, -5.470, 0.006, 0.085 [refine-failed]
ID 407-77: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.649, -5.440, 0.009, 0.048
ID 408-79: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.704, -5.387, 0.009, 0.050 89.862,  0.160,  8.042, -37.3, 46.8s
  Refinement failed; continuing search without refined metrics.
ID 409-80: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.711, -5.388, 0.018, 0.083 [refine-failed]
ID 410-81: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.799, -5.497, 0.008, 0.081 96.696,  0.027,  9.311, -40.5, 29.4s
ID 411-83: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.807, -5.537, 0.011, 0.077 26.190,  0.929,  0.683, -9.2, 49.4s
ID 412-84: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.875, -5.531, 0.012, 0.071 55.066,  0.684,  3.020, -21.6, 18.7s
ID 413-85: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.881, -5.517, 0.003, 0.057 91.491,  0.129,  8.336, -38.1, 7.4s
ID 414-87: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.798, -5.478, 0.013, 0.074 95.058,  0.060,  8.999, -39.7, 7.9s
ID 415-90: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.533, -5.377, 0.003, 0.092
ID 416-92: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.779, -5.229, 0.009, 0.061 87.867,  0.197,  7.689, -36.4, 50.0s
ID 417-94: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.971, -5.693, 0.008, 0.076  4.382,  0.998,  0.019, -0.3, 30.2s [best-energy-ok]
ID 418-95: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.597, -5.333, 0.008, 0.074
ID 419-97: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.824, -5.391, 0.006, 0.065 24.507,  0.938,  0.598, -8.5, 44.5s
ID 420-98: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.866, -5.381, 0.004, 0.082 90.632,  0.145,  8.180, -37.7, 9.2s
ID 421-99: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.697, -5.375, 0.013, 0.073
ID 422-100: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.874, -5.554, 0.009, 0.076 88.242,  0.190,  7.754, -36.6, 12.7s
ID 423-101: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.632, -5.377, 0.011, 0.088
ID 424-102: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.698, -5.444, 0.002, 0.060
ID 425-104: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.724, -5.318, 0.006, 0.083 88.071,  0.193,  7.724, -36.5, 14.7s
ID 426-106: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.610, -5.421, 0.001, 0.079
ID 427-108: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.845, -5.433, 0.013, 0.084 94.309,  0.075,  8.857, -39.4, 26.4s
ID 428-109: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.579, -5.435, 0.011, 0.068
ID 429-110: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.889, -5.500, 0.009, 0.059 24.540,  0.937,  0.600, -8.5, 48.5s
ID 430-113: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.342, -5.528, 0.003, 0.076
ID 431-114: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.947, -5.485, 0.007, 0.070 82.734,  0.288,  6.816, -34.0, 13.7s
ID 432-115: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.563, -5.220, 0.002, 0.075
  Refinement failed; continuing search without refined metrics.
ID 433-117: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.936, -5.552, 0.014, 0.087 [refine-failed]
ID 434-118: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.680, -5.469, 0.005, 0.066
ID 435-119: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.911, -5.204, 0.002, 0.081 95.656,  0.048,  9.112, -40.0, 37.7s
ID 436-123: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.766, -5.360, 0.006, 0.056 93.747,  0.086,  8.752, -39.1, 12.7s
ID 437-124: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.564, -5.328, 0.002, 0.072
ID 438-126: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.207, -5.409, 0.010, 0.084
ID 439-129: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.965, -5.454, 0.013, 0.093 14.335,  0.979,  0.205, -4.3, 18.2s
ID 440-130: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.946, -5.581, 0.006, 0.076 18.666,  0.964,  0.347, -6.1, 19.8s
ID 441-132: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.369, -5.334, 0.013, 0.075
ID 442-133: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.620, -5.500, 0.002, 0.083
  Refinement failed; continuing search without refined metrics.
ID 443-134: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.867, -5.516, 0.003, 0.052 [refine-failed]
ID 444-135: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.649, -5.513, 0.004, 0.042
ID 445-136: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.681, -5.375, 0.004, 0.077
ID 446-138: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.683, -5.465, 0.006, 0.090
ID 447-140: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.914, -5.395, 0.003, 0.082 96.871,  0.024,  9.345, -40.6, 31.4s
ID 448-143: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.890, -5.529, 0.017, 0.308 77.796,  0.370,  6.027, -31.8, 11.9s
ID 449-144: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.869, -5.481, 0.011, 0.067 62.976,  0.587,  3.950, -25.1, 19.8s
ID 450-145: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.572, -5.377, 0.006, 0.079
ID 451-146: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.425, -5.407, 0.007, 0.079
  Refinement failed; continuing search without refined metrics.
ID 452-148: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.761, -5.505, 0.025, 0.081 [refine-failed]
ID 453-151: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.859, -5.461, 0.015, 0.069 26.298,  0.928,  0.689, -9.3, 49.7s
  Refinement failed; continuing search without refined metrics.
ID 454-152: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.723, -5.544, 0.001, 0.084 [refine-failed]
ID 455-154: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.879, -5.469, 0.008, 0.054 26.064,  0.929,  0.676, -9.2, 42.9s
ID 456-156: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.699, -5.406, 0.001, 0.061
ID 457-160: * 40  19   15 C2/c           2.43 8f 8f 8f 8f 8f ,  vol=980.5 Å³ 0.827, -5.448, 0.006, 0.070 95.579,  0.049,  9.097, -40.0, 5.8s
Metrics: Wr=4.3816, R2=0.9980, Chi2=0.0191, score=-0.2594, accepted=True, E=-5.6927, dE=0.0000
Early stop: excellent solution found.

Final refinement results: Wr=4.3816, R2=0.9980, Chi2=0.0191
Best structure saved to 0518/cifs/Match_S4V_15.cif
Accepted solution: spg=15, Wr=4.3816, R2=0.9980, Chi2=0.0191, score=-0.2594, E=-5.6927, dE=0.0000, 
Good fit found early: spg=15, R2=0.9980, Chi2=0.0191, dE_global=0.0000. Stopping search after pair 3/8 and 2 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 16m 24.0s
  2) Structure inference: 4h 58m 35.6s
  Total: 5h 14m 59.6s
Best solution: spg=15, Wr=4.3816, R2=0.9980, Chi2=0.0191, score=-0.2594, E=-5.6927, dE=0.0000, 
Return best result in spg=15.
Best inferred-SG score observed: -0.2594