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Se6TlU2_71

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaSe6TlU2
Crystal Systemorthorhombic
Input SG71
Solved SG18
R20.9987
Chi20.0255
Rwp/Wr3.4943
Statusaccepted
Valid Structures438
Candidates185
Total Time2h 58m 51.3s
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Search Details

Phase 1 SGs54
Phase 2 Pairs92
Refined Structures70
Refine Failures24
Reached maximum structure limit and Stop further generation.
Log Preview

ID 357-20: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.600, -5.835, 0.005, 0.085
ID 358-21: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.681, -5.794, 0.018, 0.095
ID 359-22: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.734, -5.085, 0.005, 0.078
ID 360-23: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.692, -5.820, 0.003, 0.095
ID 361-24: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.616, -5.837, 0.005, 0.055
ID 362-26: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.779, -5.187, 0.016, 0.071
ID 363-29: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.745, -5.164, 0.027, 0.073
ID 364-30: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.705, -5.578, 0.008, 0.095 83.139,  0.277, 14.417, -35.7, 57.8s
  Refinement failed; continuing search without refined metrics.
ID 365-31: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.791, -5.586, 0.018, 0.071 [refine-failed]
ID 366-33: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.954, -5.989, 0.002, 0.091 13.109,  0.982,  0.358, -3.8, 14.6s
ID 367-34: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.658, -5.827, 0.010, 0.072
ID 368-35: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.989, -5.995, 0.000, 0.095  3.553,  0.999,  0.026, 0.1, 6.5s
ID 369-36: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.670, -5.129, 0.006, 0.077
ID 370-37: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.823, -5.982, 0.003, 0.068 69.213,  0.499,  9.992, -28.9, 2.9s
ID 371-38: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.677, -5.432, 0.030, 0.083
ID 372-40: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.601, -4.986, 0.005, 0.083
ID 373-41: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.726, -5.800, 0.022, 0.080 84.281,  0.257, 14.815, -36.3, 26.8s
ID 374-43: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.744, -5.285, 0.032, 0.088
ID 375-44: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.795, -5.780, 0.023, 0.069 80.517,  0.322, 13.522, -34.4, 3.7s
ID 376-47: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.610, -5.771, 0.021, 0.096
ID 377-48: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.689, -5.544, 0.016, 0.064
ID 378-49: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.695, -5.114, 0.010, 0.056
ID 379-50: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.656, -5.833, 0.007, 0.090
ID 380-51: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.562, -5.424, 0.036, 0.079
ID 381-52: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.604, -5.420, 0.019, 0.076
ID 382-53: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.715, -5.808, 0.017, 0.045 85.686,  0.232, 15.313, -37.0, 10.9s
ID 383-55: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.782, -5.987, 0.000, 0.074 75.148,  0.409, 11.779, -31.8, 41.7s
ID 384-58: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.604, -5.428, 0.014, 0.093
ID 385-59: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.675, -5.799, 0.015, 0.080
ID 386-60: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.768, -5.780, 0.017, 0.088 81.273,  0.309, 13.777, -34.8, 4.5s
ID 387-61: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.519, -5.611, 0.038, 0.054
ID 388-62: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.836, -5.650, 0.011, 0.491 67.413,  0.525,  9.478, -28.1, 21.8s
ID 389-63: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.604, -5.422, 0.017, 0.062
ID 390-64: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.538, -5.428, 0.013, 0.086
ID 391-65: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.707, -5.834, 0.004, 0.089 78.413,  0.357, 12.824, -33.4, 8.1s
ID 392-66: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.781, -5.177, 0.016, 0.071 74.331,  0.422, 11.524, -31.4, 4.1s
ID 393-67: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.728, -5.836, 0.006, 0.079 81.170,  0.311, 13.742, -34.8, 6.3s
ID 394-69: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.803, -5.587, 0.018, 0.078 71.798,  0.461, 10.752, -30.2, 34.6s
ID 395-70: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.823, -5.799, 0.006, 0.073 70.136,  0.485, 10.260, -29.4, 3.8s
ID 396-71: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.589, -5.289, 0.026, 0.082
ID 397-73: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.817, -5.795, 0.002, 0.070 72.950,  0.443, 11.100, -30.7, 4.7s
ID 398-74: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.568, -5.592, 0.027, 0.095
ID 399-75: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.567, -5.826, 0.006, 0.074
ID 400-76: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.692, -5.176, 0.032, 0.087
ID 401-77: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.722, -5.124, 0.004, 0.063
ID 402-79: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.663, -5.847, 0.004, 0.087
ID 403-80: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.783, -5.178, 0.017, 0.057 78.753,  0.351, 12.936, -33.6, 4.6s
ID 404-81: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.604, -5.820, 0.009, 0.083
ID 405-82: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.613, -5.837, 0.004, 0.066
ID 406-84: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.671, -5.364, 0.031, 0.059
ID 407-85: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.598, -5.758, 0.023, 0.073
ID 408-86: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.650, -5.126, 0.005, 0.081
ID 409-87: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.801, -5.781, 0.021, 0.092 80.074,  0.329, 13.373, -34.2, 3.6s
ID 410-88: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.707, -5.838, 0.010, 0.089 82.354,  0.291, 14.146, -35.3, 4.0s
ID 411-90: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.605, -5.424, 0.036, 0.086
ID 412-94: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.623, -5.838, 0.005, 0.059
  Refinement failed; continuing search without refined metrics.
ID 413-95: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.714, -5.839, 0.005, 0.094 [refine-failed]
ID 414-96: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.728, -5.104, 0.015, 0.063
ID 415-97: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.989, -5.994, 0.000, 0.097  3.495,  0.999,  0.025, 0.1, 10.8s
ID 416-98: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.640, -5.826, 0.009, 0.096
ID 417-99: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.675, -5.577, 0.024, 0.095
ID 418-100: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.677, -5.831, 0.005, 0.094
ID 419-101: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.583, -5.813, 0.006, 0.087
ID 420-102: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.688, -5.487, 0.051, 0.099
ID 421-104: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.562, -5.808, 0.008, 0.095
ID 422-107: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.726, -5.836, 0.007, 0.061 85.563,  0.234, 15.269, -36.9, 3.8s
ID 423-108: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.779, -5.166, 0.021, 0.077
ID 424-109: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.741, -5.831, 0.006, 0.089 75.396,  0.405, 11.856, -31.9, 22.8s
ID 425-110: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.731, -5.797, 0.022, 0.090 83.958,  0.263, 14.702, -36.1, 9.1s
ID 426-112: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.717, -5.808, 0.018, 0.081 85.654,  0.233, 15.302, -37.0, 17.3s
ID 427-113: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.950, -5.989, 0.001, 0.080 13.560,  0.981,  0.384, -4.0, 10.7s
  Refinement failed; continuing search without refined metrics.
ID 428-114: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.779, -5.649, 0.015, 0.074 [refine-failed]
ID 429-115: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.788, -5.106, 0.018, 0.086 79.859,  0.333, 13.302, -34.1, 8.8s
ID 430-118: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.678, -5.430, 0.030, 0.095
ID 431-119: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.705, -5.123, 0.017, 0.156
ID 432-120: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.901, -5.661, 0.005, 0.098 53.319,  0.703,  5.930, -21.5, 8.1s
ID 433-123: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.661, -5.138, 0.014, 0.090
ID 434-124: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.707, -4.966, 0.016, 0.090
ID 435-125: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.687, -5.829, 0.009, 0.080
ID 436-126: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.653, -5.830, 0.009, 0.079
ID 437-127: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.741, -5.787, 0.018, 0.071 77.634,  0.370, 12.571, -33.0, 38.5s
ID 438-128: * 18  16   18 P21212         7.75 4c 4c 4c 2a 4c ,  vol=494.7 Å³ 0.684, -5.577, 0.020, 0.083
Metrics: Wr=3.4943, R2=0.9987, Chi2=0.0255, score=0.0953, accepted=True, E=-5.9944, dE=0.0013
Early stop: excellent solution found.

Final refinement results: Wr=3.4943, R2=0.9987, Chi2=0.0255
Best structure saved to 0510/cifs/Match_Se6TlU2_18.cif
Accepted solution: spg=18, Wr=3.4943, R2=0.9987, Chi2=0.0255, score=0.0953, E=-5.9944, dE=0.0013, 
Good fit found early: spg=18, R2=0.9987, Chi2=0.0255, dE_global=0.0013. Stopping search after pair 27/92 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 9m 31.6s
  2) Structure inference: 2h 49m 19.7s
  Total: 2h 58m 51.3s
Best solution: spg=18, Wr=3.4943, R2=0.9987, Chi2=0.0255, score=0.0953, E=-5.9944, dE=0.0013, 
Return best result in spg=18.
Best inferred-SG score observed: 0.0953