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Cl4H4InN_88
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCl4H4InN
Crystal Systemtetragonal
Input SG88
Solved SG88
R20.9988
Chi20.026
Rwp/Wr3.4283
Statusaccepted
Valid Structures258
Candidates4
Total Time1h 35m 47.3s
Search Details
Phase 1 SGs14
Phase 2 Pairs3
Refined Structures236
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 174-66: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.849, -2.721, 0.004, 0.145 67.553, 0.519, 10.114, -28.3, 1.9s ID 175-67: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.848, -2.595, 0.008, 0.060 66.580, 0.533, 9.825, -27.8, 2.3s ID 176-68: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.879, -2.761, 0.037, 0.313 57.622, 0.650, 7.359, -23.5, 5.2s ID 177-69: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.898, -2.816, 0.032, 0.084 14.729, 0.977, 0.481, -4.5, 5.1s ID 178-70: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.857, -3.937, 0.010, 0.093 53.061, 0.704, 6.240, -21.4, 19.6s ID 179-71: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.925, -2.827, 0.028, 0.249 14.041, 0.979, 0.437, -4.2, 4.7s ID 180-72: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.857, -2.574, 0.007, 0.088 64.788, 0.558, 9.303, -26.9, 2.4s ID 181-73: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.784, -2.912, 0.027, 0.064 66.518, 0.534, 9.807, -27.8, 6.0s ID 182-75: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.832, -2.955, 0.018, 0.105 64.633, 0.560, 9.259, -26.9, 5.3s ID 183-76: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.857, -2.872, 0.021, 0.081 53.462, 0.699, 6.335, -21.6, 3.5s ID 184-78: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.786, -2.943, 0.019, 0.267 73.475, 0.432, 11.965, -31.1, 4.5s ID 185-79: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.888, -2.895, 0.025, 0.116 37.154, 0.855, 3.060, -14.2, 10.2s ID 186-80: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.790, -2.962, 0.022, 0.082 72.044, 0.453, 11.504, -30.4, 3.9s ID 187-81: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.973, -4.021, 0.003, 0.077 3.429, 0.999, 0.026, 0.1, 4.0s ID 188-82: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.897, -2.979, 0.012, 0.132 31.610, 0.895, 2.215, -11.7, 8.4s ID 189-84: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.755, -2.940, 0.029, 0.061 ID 190-85: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.929, -2.856, 0.025, 0.084 16.267, 0.972, 0.586, -5.2, 7.0s ID 191-86: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.985, -4.021, 0.002, 0.068 3.429, 0.999, 0.026, 0.1, 3.7s ID 192-87: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.788, -3.011, 0.021, 0.265 67.073, 0.526, 9.971, -28.0, 4.6s ID 193-88: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.871, -3.064, 0.015, 0.475 62.338, 0.591, 8.613, -25.8, 3.8s ID 194-89: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.984, -4.025, 0.000, 0.078 3.473, 0.999, 0.027, 0.1, 3.4s ID 195-91: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.859, -2.950, 0.006, 0.073 63.569, 0.574, 8.956, -26.4, 2.1s ID 196-92: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.905, -3.072, 0.004, 0.414 32.586, 0.888, 2.353, -12.2, 7.4s ID 197-93: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.925, -2.920, 0.018, 0.113 13.561, 0.981, 0.408, -4.0, 7.3s ID 198-95: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.822, -2.975, 0.011, 0.084 55.795, 0.672, 6.900, -22.7, 11.1s ID 199-96: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.985, -4.029, 0.001, 0.053 3.474, 0.999, 0.027, 0.1, 13.0s ID 200-97: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.763, -2.878, 0.026, 0.090 ID 201-99: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.831, -2.959, 0.017, 0.078 64.257, 0.565, 9.151, -26.7, 4.7s ID 202-100: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.984, -4.029, 0.001, 0.074 3.430, 0.999, 0.026, 0.1, 3.8s ID 203-102: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.969, -3.030, 0.009, 0.079 3.476, 0.999, 0.027, 0.1, 31.8s ID 204-105: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.882, -2.994, 0.004, 0.050 50.126, 0.735, 5.569, -20.1, 15.7s ID 205-107: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.980, -4.018, 0.001, 0.137 3.472, 0.999, 0.027, 0.1, 3.5s ID 206-108: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.906, -2.909, 0.020, 0.149 14.317, 0.978, 0.454, -4.4, 6.5s ID 207-109: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.904, -2.756, 0.038, 0.428 52.225, 0.713, 6.045, -21.0, 3.4s ID 208-110: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.850, -2.964, 0.007, 0.086 64.598, 0.561, 9.249, -26.8, 2.0s ID 209-111: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.892, -3.083, 0.004, 0.425 35.819, 0.865, 2.844, -13.6, 9.3s ID 210-114: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.820, -2.860, 0.024, 0.058 54.730, 0.685, 6.639, -22.2, 6.0s ID 211-115: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.980, -4.026, 0.001, 0.074 3.474, 0.999, 0.027, 0.1, 3.4s ID 212-116: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.918, -2.923, 0.018, 0.246 53.425, 0.699, 6.326, -21.6, 2.9s ID 213-117: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.907, -3.012, 0.009, 0.283 18.626, 0.963, 0.769, -6.2, 5.0s ID 214-119: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.982, -3.036, 0.009, 0.074 3.504, 0.999, 0.027, 0.1, 5.6s ID 215-120: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.981, -4.022, 0.001, 0.073 3.475, 0.999, 0.027, 0.1, 3.5s ID 216-121: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.982, -4.029, 0.000, 0.066 3.429, 0.999, 0.026, 0.1, 3.8s ID 217-122: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.933, -3.956, 0.017, 0.321 3.477, 0.999, 0.027, 0.1, 37.4s ID 218-124: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.985, -4.028, 0.000, 0.070 3.429, 0.999, 0.026, 0.1, 3.9s ID 219-125: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.821, -2.827, 0.027, 0.445 64.712, 0.559, 9.281, -26.9, 6.6s ID 220-127: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.884, -3.008, 0.007, 0.313 32.580, 0.888, 2.353, -12.2, 11.0s ID 221-128: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.862, -2.922, 0.002, 0.075 63.453, 0.576, 8.924, -26.3, 2.3s ID 222-129: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.820, -2.979, 0.005, 0.063 70.877, 0.471, 11.134, -29.9, 2.2s ID 223-130: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.815, -2.965, 0.018, 0.064 68.591, 0.505, 10.427, -28.8, 4.5s ID 224-131: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.902, -3.001, 0.005, 0.067 3.643, 0.999, 0.029, 0.0, 33.9s ID 225-132: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.985, -4.028, 0.002, 0.072 3.429, 0.999, 0.026, 0.1, 3.5s ID 226-133: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.908, -2.784, 0.026, 0.079 17.457, 0.968, 0.675, -5.7, 4.4s ID 227-134: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.903, -2.975, 0.014, 0.134 33.888, 0.879, 2.545, -12.7, 7.3s ID 228-136: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.888, -2.902, 0.023, 0.368 10.988, 0.987, 0.268, -3.0, 6.0s ID 229-137: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.941, -2.909, 0.022, 0.334 14.249, 0.979, 0.450, -4.3, 4.9s ID 230-139: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.854, -2.697, 0.009, 0.087 66.997, 0.527, 9.948, -28.0, 12.2s ID 231-140: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.828, -3.022, 0.020, 0.061 61.446, 0.602, 8.368, -25.3, 7.9s ID 232-142: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.923, -3.013, 0.005, 0.287 14.890, 0.977, 0.491, -4.6, 6.1s ID 233-143: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.705, -2.839, 0.001, 0.073 ID 234-144: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.914, -2.900, 0.025, 0.107 15.651, 0.974, 0.543, -4.9, 6.4s ID 235-146: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.706, -2.842, 0.000, 0.083 ID 236-147: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.931, -2.992, 0.013, 0.288 3.469, 0.999, 0.027, 0.1, 3.3s ID 237-149: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.986, -4.029, 0.000, 0.053 3.429, 0.999, 0.026, 0.1, 3.4s ID 238-150: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.817, -2.697, 0.001, 0.069 72.112, 0.452, 11.525, -30.5, 2.3s ID 239-151: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.856, -2.966, 0.008, 0.084 63.945, 0.569, 9.063, -26.5, 2.0s ID 240-152: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.919, -2.991, 0.018, 0.076 3.440, 0.999, 0.026, 0.1, 4.7s ID 241-153: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.846, -2.588, 0.007, 0.145 66.600, 0.533, 9.831, -27.8, 2.1s ID 242-154: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.897, -3.973, 0.021, 0.066 52.880, 0.706, 6.198, -21.3, 1.9s ID 243-155: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.763, -3.037, 0.022, 0.219 ID 244-156: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.982, -4.026, 0.001, 0.066 3.430, 0.999, 0.026, 0.1, 3.3s ID 245-158: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.885, -2.627, 0.005, 0.069 61.531, 0.601, 8.391, -25.4, 2.2s ID 246-159: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.892, -2.891, 0.029, 0.079 37.338, 0.853, 3.090, -14.3, 11.9s ID 247-161: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.981, -3.034, 0.010, 0.085 3.525, 0.999, 0.028, 0.1, 5.7s ID 248-163: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.825, -2.965, 0.017, 0.064 67.330, 0.523, 10.047, -28.2, 4.6s ID 249-164: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.877, -2.883, 0.023, 0.081 32.853, 0.886, 2.392, -12.3, 7.7s ID 250-165: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.974, -3.037, 0.010, 0.023 3.429, 0.999, 0.026, 0.1, 20.6s ID 251-166: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.904, -2.857, 0.023, 0.152 25.223, 0.933, 1.410, -9.0, 7.3s ID 252-167: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.913, -2.974, 0.012, 0.183 18.511, 0.964, 0.759, -6.1, 5.7s ID 253-168: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.861, -2.898, 0.010, 0.083 62.979, 0.582, 8.791, -26.1, 2.3s ID 254-169: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.914, -2.881, 0.029, 0.065 15.945, 0.973, 0.563, -5.0, 4.9s ID 255-171: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.972, -4.026, 0.003, 0.085 3.469, 0.999, 0.027, 0.1, 3.5s ID 256-172: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.860, -2.925, 0.002, 0.104 63.713, 0.573, 8.997, -26.4, 2.5s ID 257-173: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.835, -2.856, 0.026, 0.087 53.783, 0.695, 6.411, -21.8, 4.9s ID 258-174: * 40 8 88 I41/a 2.27 16f 16f 4b 4a , vol=803.6 ų 0.892, -2.983, 0.012, 0.160 35.809, 0.865, 2.842, -13.6, 7.8s Metrics: Wr=3.4283, R2=0.9988, Chi2=0.0260, score=0.1216, accepted=True, E=-4.0288, dE=0.0019 Early stop: excellent solution found. Final refinement results: Wr=3.4283, R2=0.9988, Chi2=0.0260 Best structure saved to 0510/cifs/Match_Cl4H4InN_88.cif Accepted solution: spg=88, Wr=3.4283, R2=0.9988, Chi2=0.0260, score=0.1216, E=-4.0288, dE=0.0019, Good fit found early: spg=88, R2=0.9988, Chi2=0.0260, dE_global=0.0019. Stopping search after pair 2/3 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 0m 21.5s 2) Structure inference: 1h 35m 25.8s Total: 1h 35m 47.3s Best solution: spg=88, Wr=3.4283, R2=0.9988, Chi2=0.0260, score=0.1216, E=-4.0288, dE=0.0019, Return best result in spg=88. Best inferred-SG score observed: 0.1216