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Rb2Te3_62

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaRb2Te3
Crystal Systemorthorhombic
Input SG62
Solved SG33
R20.9988
Chi20.0224
Rwp/Wr3.3251
Statusaccepted
Valid Structures377
Candidates60
Total Time2h 22m 28.9s
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Search Details

Phase 1 SGs32
Phase 2 Pairs35
Refined Structures191
Refine Failures19
Reached maximum structure limit and Stop further generation.
Log Preview

ID 298-64: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.668, -2.950, 0.010, 0.093
ID 299-65: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.647, -2.930, 0.008, 0.075
ID 300-66: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.765, -2.900, 0.008, 0.089 90.506,  0.143, 16.624, -39.3, 51.5s
ID 301-67: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.845, -2.890, 0.008, 0.095 84.619,  0.251, 14.532, -36.4, 2.5s
ID 302-68: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.589, -2.886, 0.014, 0.059
ID 303-69: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.808, -2.870, 0.006, 0.088 91.109,  0.132, 16.847, -39.6, 27.0s
ID 304-70: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.631, -2.948, 0.004, 0.068
ID 305-71: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.848, -2.860, 0.001, 0.062 74.604,  0.418, 11.296, -31.5, 18.1s
ID 306-72: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.848, -3.008, 0.002, 0.069 63.470,  0.579,  8.176, -26.2, 2.7s
ID 307-73: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.561, -2.949, 0.004, 0.078
ID 308-74: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.604, -2.938, 0.009, 0.083
ID 309-76: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.889, -2.884, 0.006, 0.091 75.786,  0.399, 11.656, -32.0, 2.6s
ID 310-77: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.648, -2.846, 0.006, 0.084
  Refinement failed; continuing search without refined metrics.
ID 311-78: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.832, -2.907, 0.008, 0.076 [refine-failed]
ID 312-79: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.620, -3.001, 0.003, 0.073
ID 313-80: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.761, -2.902, 0.006, 0.071 87.986,  0.190, 15.711, -38.1, 42.1s
  Refinement failed; continuing search without refined metrics.
ID 314-81: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.801, -2.868, 0.007, 0.053 [refine-failed]
ID 315-82: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.644, -2.935, 0.008, 0.069
ID 316-83: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.663, -2.910, 0.003, 0.058
ID 317-84: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.581, -2.894, 0.008, 0.086
ID 318-85: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.917, -2.899, 0.004, 0.082 60.553,  0.617,  7.441, -24.8, 9.6s
ID 319-86: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.915, -3.005, 0.001, 0.064  3.330,  0.999,  0.023, 0.2, 6.6s
ID 320-87: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.828, -2.916, 0.008, 0.081 89.532,  0.162, 16.268, -38.8, 3.5s
ID 321-89: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.778, -2.886, 0.007, 0.085 92.473,  0.106, 17.355, -40.3, 9.2s
ID 322-91: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.693, -2.899, 0.009, 0.074
  Refinement failed; continuing search without refined metrics.
ID 323-92: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.709, -2.888, 0.005, 0.049 [refine-failed]
ID 324-93: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.698, -2.834, 0.011, 0.088
ID 325-95: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.785, -2.900, 0.007, 0.077 89.810,  0.157, 16.369, -39.0, 8.7s
ID 326-96: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.718, -2.907, 0.006, 0.058 89.450,  0.163, 16.239, -38.8, 58.8s
ID 327-97: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.623, -2.893, 0.013, 0.083
ID 328-98: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.658, -2.798, 0.007, 0.067
ID 329-99: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.926, -2.949, 0.001, 0.062 13.799,  0.980,  0.386, -4.1, 5.5s
ID 330-100: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.829, -2.906, 0.005, 0.062 75.150,  0.409, 11.462, -31.7, 32.9s
ID 331-101: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.803, -2.895, 0.004, 0.071 84.156,  0.259, 14.373, -36.1, 38.1s
  Refinement failed; continuing search without refined metrics.
ID 332-102: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.784, -2.860, 0.008, 0.075 [refine-failed]
ID 333-103: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.663, -2.873, 0.011, 0.051
ID 334-104: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.672, -2.894, 0.008, 0.073
ID 335-105: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.577, -2.914, 0.006, 0.090
ID 336-106: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.856, -2.859, 0.005, 0.083 75.401,  0.405, 11.538, -31.9, 7.4s
ID 337-108: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.678, -2.902, 0.009, 0.098
ID 338-109: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.869, -2.899, 0.006, 0.041 79.546,  0.338, 12.842, -33.9, 2.7s
ID 339-110: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.573, -2.952, 0.007, 0.073
ID 340-111: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.605, -2.940, 0.008, 0.082
ID 341-112: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.521, -2.964, 0.007, 0.064
ID 342-113: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.611, -2.890, 0.011, 0.063
  Refinement failed; continuing search without refined metrics.
ID 343-114: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.836, -2.907, 0.006, 0.073 [refine-failed]
ID 344-115: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.807, -2.899, 0.008, 0.079 88.597,  0.179, 15.930, -38.4, 7.8s
ID 345-116: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.779, -2.884, 0.005, 0.077 91.860,  0.118, 17.125, -40.0, 3.0s
ID 346-117: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.689, -2.876, 0.004, 0.077
ID 347-118: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.773, -2.873, 0.006, 0.085 88.191,  0.187, 15.785, -38.2, 4.0s
ID 348-119: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.638, -3.001, 0.002, 0.071
ID 349-120: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.800, -2.887, 0.004, 0.089 76.019,  0.396, 11.728, -32.2, 50.5s
ID 350-121: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.853, -3.006, 0.002, 0.077 62.807,  0.587,  8.006, -25.8, 8.1s
ID 351-122: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.689, -2.876, 0.006, 0.082
ID 352-123: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.860, -2.908, 0.006, 0.083 86.641,  0.215, 15.235, -37.4, 31.2s
ID 353-125: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.604, -2.952, 0.002, 0.067
ID 354-126: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.744, -2.888, 0.005, 0.069 90.359,  0.146, 16.570, -39.2, 35.7s
ID 355-127: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.610, -2.957, 0.008, 0.045
ID 356-128: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.727, -2.800, 0.010, 0.065 86.326,  0.221, 15.124, -37.2, 53.7s
ID 357-129: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.735, -2.887, 0.002, 0.078 91.603,  0.123, 17.029, -39.9, 33.2s
ID 358-130: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.607, -2.875, 0.009, 0.087
ID 359-131: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.699, -2.864, 0.012, 0.074
ID 360-132: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.867, -3.008, 0.002, 0.059 58.841,  0.638,  7.027, -24.0, 7.6s
ID 361-133: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.632, -2.908, 0.008, 0.073
ID 362-134: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.806, -2.901, 0.007, 0.085 88.460,  0.182, 15.881, -38.3, 45.8s
ID 363-135: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.749, -2.895, 0.005, 0.077 93.600,  0.084, 17.780, -40.9, 31.9s
ID 364-136: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.702, -2.895, 0.007, 0.098 95.806,  0.040, 18.628, -42.0, 4.0s
ID 365-137: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.610, -2.683, 0.015, 0.074
ID 366-138: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.786, -2.876, 0.004, 0.096 93.717,  0.082, 17.824, -40.9, 2.7s
ID 367-139: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.582, -2.896, 0.009, 0.072
ID 368-140: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.693, -2.998, 0.004, 0.079
ID 369-141: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.647, -2.895, 0.005, 0.080
ID 370-142: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.739, -2.823, 0.014, 0.084 85.722,  0.232, 14.913, -36.9, 45.2s
ID 371-143: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.746, -2.903, 0.005, 0.068 88.661,  0.178, 15.953, -38.4, 19.9s
ID 372-144: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.662, -2.824, 0.013, 0.075
ID 373-145: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.749, -2.775, 0.014, 0.097 91.877,  0.117, 17.132, -40.0, 10.3s
ID 374-146: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.585, -2.907, 0.016, 0.088
ID 375-147: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.624, -2.892, 0.011, 0.071
ID 376-149: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.726, -2.862, 0.013, 0.090 92.031,  0.114, 17.189, -40.1, 12.3s
ID 377-150: * 20  18   33 Pna21          4.37 4a 4a 4a 4a 4a ,  vol=842.1 Å³ 0.704, -2.912, 0.002, 0.077 96.082,  0.035, 18.736, -42.1, 5.0s
Metrics: Wr=3.3251, R2=0.9988, Chi2=0.0224, score=0.1637, accepted=True, E=-2.9677, dE=0.0411
Early stop: excellent solution found.

Final refinement results: Wr=3.3251, R2=0.9988, Chi2=0.0224
Best structure saved to 0510/cifs/Match_Rb2Te3_33.cif
Accepted solution: spg=33, Wr=3.3251, R2=0.9988, Chi2=0.0224, score=0.1637, E=-2.9677, dE=0.0411, 
Good fit found early: spg=33, R2=0.9988, Chi2=0.0224, dE_global=0.0411. Stopping search after pair 5/35 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 7m 35.8s
  2) Structure inference: 2h 14m 53.1s
  Total: 2h 22m 28.9s
Best solution: spg=33, Wr=3.3251, R2=0.9988, Chi2=0.0224, score=0.1637, E=-2.9677, dE=0.0411, 
Return best result in spg=33.
Best inferred-SG score observed: 0.1637