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Cl4H4NTl_88
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCl4H4NTl
Crystal Systemtetragonal
Input SG88
Solved SG122
R20.9931
Chi20.1409
Rwp/Wr8.1354
Statusbest_result
Valid Structures130
Candidates4
Total Time1h 11m 17.8s
Search Details
Phase 1 SGs14
Phase 2 Pairs3
Refined Structures130
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 44-54: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.930, -2.799, 0.032, 0.091 24.209, 0.939, 1.248, -8.5, 3.9s ID 45-58: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.864, -2.335, 0.034, 0.074 60.307, 0.622, 7.744, -24.7, 1.7s ID 46-60: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.907, -2.895, 0.009, 0.171 54.083, 0.696, 6.228, -21.8, 2.3s ID 47-61: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.890, -3.502, 0.069, 0.082 53.123, 0.707, 6.009, -21.4, 1.4s ID 48-62: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.919, -2.775, 0.036, 0.068 11.861, 0.985, 0.300, -3.3, 3.9s ID 49-63: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.902, -2.939, 0.024, 0.073 50.309, 0.737, 5.389, -20.1, 2.5s ID 50-64: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.885, -2.435, 0.012, 0.072 57.834, 0.652, 7.122, -23.6, 1.4s ID 51-65: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.956, -2.741, 0.026, 0.058 10.946, 0.988, 0.255, -2.9, 4.8s ID 52-67: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.905, -2.872, 0.004, 0.237 13.565, 0.981, 0.392, -4.0, 3.6s ID 53-68: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.933, -2.802, 0.033, 0.109 12.909, 0.983, 0.355, -3.8, 3.5s ID 54-69: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.900, -3.024, 0.027, 0.208 12.363, 0.984, 0.325, -3.5, 3.1s ID 55-71: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.922, -2.767, 0.014, 0.069 9.420, 0.991, 0.189, -2.3, 3.7s ID 56-73: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.952, -3.765, 0.018, 0.062 11.529, 0.986, 0.283, -3.2, 3.4s ID 57-74: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.952, -2.736, 0.024, 0.066 8.168, 0.993, 0.142, -1.8, 3.9s ID 58-75: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.950, -3.764, 0.018, 0.094 8.659, 0.992, 0.160, -2.0, 4.9s ID 59-77: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.897, -2.936, 0.026, 0.057 52.542, 0.713, 5.878, -21.1, 2.8s ID 60-78: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.904, -2.881, 0.019, 0.248 54.088, 0.696, 6.229, -21.8, 2.5s ID 61-79: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.866, -2.791, 0.048, 0.076 58.986, 0.638, 7.408, -24.1, 10.2s ID 62-80: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.967, -2.735, 0.022, 0.087 7.988, 0.993, 0.136, -1.7, 4.1s ID 63-83: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.906, -2.937, 0.023, 0.070 16.525, 0.972, 0.581, -5.3, 4.3s ID 64-84: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.950, -3.767, 0.020, 0.087 8.649, 0.992, 0.159, -2.0, 3.8s ID 65-85: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.842, -2.794, 0.014, 0.085 62.525, 0.594, 8.324, -25.8, 1.9s ID 66-86: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.924, -2.757, 0.053, 0.202 13.215, 0.982, 0.372, -3.9, 3.7s ID 67-87: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.917, -2.919, 0.008, 0.306 28.486, 0.916, 1.728, -10.4, 4.9s ID 68-88: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.922, -2.839, 0.028, 0.060 12.532, 0.984, 0.334, -3.6, 3.3s ID 69-89: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.866, -2.757, 0.011, 0.375 59.874, 0.627, 7.633, -24.5, 2.5s ID 70-90: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.923, -2.771, 0.031, 0.080 13.723, 0.980, 0.401, -4.1, 3.5s ID 71-91: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.953, -3.750, 0.016, 0.062 8.607, 0.992, 0.158, -2.0, 4.6s ID 72-92: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.892, -2.918, 0.028, 0.166 54.131, 0.695, 6.239, -21.9, 1.7s ID 73-93: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.932, -2.805, 0.028, 0.073 13.811, 0.980, 0.406, -4.1, 3.1s ID 74-94: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.897, -2.848, 0.029, 0.116 52.609, 0.712, 5.893, -21.2, 2.2s ID 75-95: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.937, -2.813, 0.032, 0.088 12.475, 0.984, 0.331, -3.6, 3.7s ID 76-97: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.863, -2.859, 0.002, 0.069 55.954, 0.675, 6.666, -22.7, 5.9s ID 77-99: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.896, -2.992, 0.027, 0.242 52.897, 0.709, 5.958, -21.3, 2.0s ID 78-100: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.937, -2.670, 0.031, 0.341 20.811, 0.955, 0.922, -7.1, 4.1s ID 79-102: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.951, -3.738, 0.013, 0.085 10.257, 0.989, 0.224, -2.7, 3.5s ID 80-103: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.884, -2.848, 0.029, 0.061 55.727, 0.677, 6.612, -22.6, 2.2s ID 81-104: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.885, -2.434, 0.011, 0.076 57.758, 0.653, 7.103, -23.5, 1.4s ID 82-105: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.910, -2.937, 0.006, 0.153 13.327, 0.982, 0.378, -3.9, 4.3s ID 83-107: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.952, -3.748, 0.015, 0.073 9.290, 0.991, 0.184, -2.3, 3.5s ID 84-108: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.898, -2.923, 0.027, 0.081 52.194, 0.717, 5.800, -21.0, 1.8s ID 85-109: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.908, -2.870, 0.000, 0.100 18.841, 0.963, 0.756, -6.2, 4.4s ID 86-110: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.905, -2.938, 0.023, 0.072 50.605, 0.734, 5.453, -20.2, 2.7s ID 87-111: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.899, -2.925, 0.025, 0.080 50.650, 0.733, 5.462, -20.3, 1.7s ID 88-112: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.933, -2.803, 0.030, 0.114 12.788, 0.983, 0.348, -3.7, 3.1s ID 89-113: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.903, -2.883, 0.023, 0.246 12.944, 0.983, 0.357, -3.8, 3.5s ID 90-115: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.913, -2.832, 0.026, 0.071 14.302, 0.979, 0.436, -4.3, 3.6s ID 91-118: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.854, -2.619, 0.043, 0.080 59.623, 0.630, 7.569, -24.4, 10.9s ID 92-119: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.915, -2.831, 0.014, 0.486 15.855, 0.974, 0.535, -5.0, 3.2s ID 93-121: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.892, -2.399, 0.006, 0.058 57.491, 0.656, 7.038, -23.4, 1.6s ID 94-123: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.922, -2.775, 0.031, 0.078 26.401, 0.928, 1.484, -9.5, 4.6s ID 95-124: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.866, -2.850, 0.004, 0.447 56.238, 0.671, 6.734, -22.8, 5.1s ID 96-128: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.909, -3.696, 0.019, 0.056 8.870, 0.992, 0.168, -2.1, 3.6s ID 97-129: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.903, -3.014, 0.025, 0.335 13.033, 0.982, 0.362, -3.8, 3.7s ID 98-130: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.949, -2.757, 0.025, 0.081 10.590, 0.988, 0.239, -2.8, 3.9s ID 99-135: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.957, -2.751, 0.021, 0.085 8.182, 0.993, 0.143, -1.8, 4.0s ID 100-136: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.914, -3.707, 0.019, 0.091 9.734, 0.990, 0.202, -2.4, 3.7s ID 101-137: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.926, -2.830, 0.029, 0.092 12.737, 0.983, 0.345, -3.7, 3.5s ID 102-138: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.901, -2.934, 0.025, 0.214 51.008, 0.730, 5.540, -20.4, 2.1s ID 103-139: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.939, -2.742, 0.012, 0.192 11.327, 0.987, 0.273, -3.1, 3.6s ID 104-140: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.934, -2.778, 0.007, 0.071 8.194, 0.993, 0.143, -1.8, 3.7s ID 105-141: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.900, -2.676, 0.004, 0.089 55.931, 0.675, 6.661, -22.7, 2.1s ID 106-143: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.887, -2.575, 0.014, 0.055 58.075, 0.649, 7.181, -23.7, 1.8s ID 107-144: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.891, -2.924, 0.027, 0.091 54.592, 0.690, 6.346, -22.1, 2.2s ID 108-145: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.927, -2.827, 0.028, 0.094 14.655, 0.978, 0.457, -4.5, 4.1s ID 109-147: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.907, -3.701, 0.019, 0.063 8.135, 0.993, 0.141, -1.8, 3.8s [best-energy-ok] ID 110-148: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.964, -2.745, 0.018, 0.085 7.970, 0.993, 0.135, -1.7, 3.9s ID 111-149: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.893, -2.854, 0.017, 0.074 56.854, 0.664, 6.882, -23.1, 1.5s ID 112-151: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.937, -2.811, 0.032, 0.067 12.420, 0.984, 0.328, -3.6, 4.0s ID 113-152: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.912, -2.821, 0.011, 0.077 15.010, 0.977, 0.480, -4.6, 3.6s ID 114-153: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.913, -2.860, 0.026, 0.075 12.651, 0.983, 0.341, -3.7, 3.7s ID 115-156: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.956, -2.777, 0.023, 0.079 8.593, 0.992, 0.157, -2.0, 3.4s ID 116-157: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.898, -3.032, 0.030, 0.281 13.896, 0.980, 0.411, -4.2, 3.1s ID 117-158: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.904, -2.924, 0.024, 0.143 37.478, 0.854, 2.991, -14.3, 6.2s ID 118-159: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.936, -2.813, 0.031, 0.039 11.843, 0.985, 0.299, -3.3, 4.5s ID 119-160: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.896, -2.923, 0.027, 0.079 51.677, 0.722, 5.686, -20.7, 2.0s ID 120-162: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.927, -2.815, 0.030, 0.064 12.295, 0.984, 0.322, -3.5, 3.6s ID 121-163: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.920, -2.906, 0.010, 0.248 26.118, 0.929, 1.452, -9.3, 12.9s ID 122-164: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.915, -3.708, 0.016, 0.083 12.071, 0.985, 0.310, -3.4, 3.3s ID 123-165: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.871, -2.757, 0.012, 0.428 58.973, 0.638, 7.405, -24.1, 2.6s ID 124-166: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.906, -2.938, 0.022, 0.086 50.325, 0.737, 5.392, -20.1, 3.0s ID 125-167: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.908, -2.976, 0.002, 0.083 36.820, 0.859, 2.887, -14.0, 6.0s ID 126-168: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.910, -2.910, 0.024, 0.064 14.790, 0.977, 0.466, -4.5, 3.8s ID 127-170: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.920, -2.811, 0.030, 0.135 12.292, 0.984, 0.322, -3.5, 3.2s ID 128-171: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.898, -2.897, 0.028, 0.157 52.149, 0.717, 5.790, -20.9, 2.1s ID 129-172: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.909, -2.920, 0.022, 0.203 36.339, 0.863, 2.812, -13.8, 5.9s ID 130-173: * 40 8 122 I-42d 2.92 16e 16e 4b 4a , vol=828.0 ų 0.924, -3.533, 0.026, 0.085 12.878, 0.983, 0.353, -3.7, 3.6s Metrics: Wr=8.1354, R2=0.9931, Chi2=0.1409, score=-1.7927, accepted=False, E=-3.7011, dE=0.0659 Final refinement results: Wr=8.1354, R2=0.9931, Chi2=0.1409 Best structure saved to 0510/cifs/Match_Cl4H4NTl_122.cif Excellent r2 fit (not strictly accepted: R2=0.9931, Chi2=0.1409, dE_global=0.0659) for spg=122. Will finish remaining WPs for pair 1, then stop. Stopping after pair 1/3 (excellent r2 fit found; all WPs for this pair have been explored). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 0m 23.7s 2) Structure inference: 1h 10m 54.1s Total: 1h 11m 17.8s No acceptance; return best result in spg=122 Best inferred-SG score observed: -1.7927