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I12K5Tm3_189

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaI12K5Tm3
Crystal Systemhexagonal
Input SG189
Solved SG189
R20.9989
Chi20.0261
Rwp/Wr3.2886
Statusaccepted
Valid Structures106
Candidates2
Total Time33m 01.7s
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Search Details

Phase 1 SGs41
Phase 2 Pairs2
Refined Structures91
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID 22-53: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.852, -3.018, 0.000, 0.079 61.653,  0.599,  9.163, -25.6, 7.1s
ID 23-54: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.844, -2.936, 0.020, 0.298 68.124,  0.510, 11.187, -28.7, 3.9s
ID 24-55: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.775, -2.956, 0.013, 0.092 79.836,  0.328, 15.364, -34.5, 28.3s
ID 25-59: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.840, -2.565, 0.018, 0.094 61.666,  0.599,  9.166, -25.6, 5.3s
ID 26-60: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.679, -2.824, 0.018, 0.089
ID 27-63: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.858, -3.017, 0.000, 0.097 63.757,  0.571,  9.798, -26.6, 6.2s
ID 28-64: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.979, -3.203, 0.003, 0.074  3.319,  0.999,  0.027, 0.2, 5.0s
ID 29-65: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.964, -3.199, 0.004, 0.099  3.376,  0.999,  0.027, 0.1, 6.2s
ID 30-68: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.814, -2.889, 0.010, 0.180 70.794,  0.471, 12.081, -30.0, 2.9s
ID 31-71: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.985, -3.204, 0.003, 0.099  3.545,  0.999,  0.030, 0.1, 5.4s
ID 32-73: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.902, -3.124, 0.008, 0.210 55.252,  0.678,  7.359, -22.6, 3.5s
ID 33-74: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.857, -3.020, 0.000, 0.063 61.430,  0.602,  9.096, -25.5, 6.2s
ID 34-76: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.853, -3.014, 0.001, 0.094 65.494,  0.548, 10.340, -27.4, 12.5s
ID 35-78: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.791, -2.553, 0.023, 0.309 66.785,  0.530, 10.751, -28.1, 4.5s
ID 36-80: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.721, -2.878, 0.008, 0.097 80.672,  0.314, 15.687, -34.9, 3.5s
ID 37-81: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.674, -2.825, 0.020, 0.150
ID 38-85: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.986, -3.202, 0.002, 0.095  3.472,  0.999,  0.029, 0.1, 5.3s
ID 39-87: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.859, -2.563, 0.019, 0.094 59.593,  0.625,  8.561, -24.6, 2.7s
ID 40-93: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.775, -2.552, 0.022, 0.099
ID 41-94: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.715, -2.956, 0.011, 0.095 85.397,  0.231, 17.579, -37.3, 35.0s
ID 42-97: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.785, -2.975, 0.004, 0.276 84.747,  0.242, 17.312, -37.0, 4.4s
ID 43-99: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.730, -2.833, 0.003, 0.278 81.072,  0.307, 15.843, -35.1, 3.9s
ID 44-102: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.812, -2.891, 0.009, 0.194 71.979,  0.454, 12.489, -30.6, 2.9s
ID 45-103: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.799, -2.891, 0.008, 0.070 71.712,  0.458, 12.396, -30.5, 3.1s
ID 46-104: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.845, -2.948, 0.017, 0.143 65.591,  0.546, 10.370, -27.5, 4.1s
ID 47-107: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.839, -2.952, 0.017, 0.099 69.745,  0.487, 11.726, -29.5, 5.0s
ID 48-109: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.845, -2.946, 0.017, 0.195 68.504,  0.505, 11.312, -28.9, 3.4s
ID 49-112: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.712, -2.954, 0.012, 0.088 85.486,  0.229, 17.615, -37.4, 25.5s
ID 50-113: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.864, -2.918, 0.020, 0.203 63.288,  0.578,  9.655, -26.4, 3.9s
ID 51-116: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.724, -2.957, 0.016, 0.099 86.686,  0.207, 18.113, -38.0, 5.5s
ID 52-117: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.675, -2.825, 0.019, 0.082
ID 53-120: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.914, -3.146, 0.008, 0.191 51.114,  0.724,  6.298, -20.6, 4.0s
ID 54-124: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.717, -2.959, 0.016, 0.086 87.357,  0.195, 18.395, -38.3, 4.5s
ID 55-125: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.716, -2.956, 0.012, 0.085 86.280,  0.215, 17.944, -37.8, 23.5s
ID 56-127: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.862, -3.020, 0.000, 0.091 61.867,  0.596,  9.226, -25.7, 6.7s
ID 57-128: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.816, -2.889, 0.007, 0.415 71.768,  0.457, 12.415, -30.5, 2.9s
ID 58-132: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.815, -2.891, 0.008, 0.090 70.699,  0.473, 12.048, -30.0, 2.7s
ID 59-135: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.862, -3.019, 0.000, 0.117 61.173,  0.605,  9.020, -25.4, 6.1s
ID 60-137: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.842, -2.950, 0.017, 0.111 66.444,  0.534, 10.642, -27.9, 4.3s
ID 61-138: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.723, -2.958, 0.011, 0.089 86.013,  0.220, 17.833, -37.6, 22.5s
ID 62-139: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.916, -3.155, 0.008, 0.207 14.739,  0.977,  0.524, -4.5, 6.8s
ID 63-140: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.664, -2.827, 0.019, 0.086
ID 64-141: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.796, -2.890, 0.008, 0.089 73.255,  0.434, 12.935, -31.2, 3.0s
ID 65-143: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.862, -3.019, 0.000, 0.099 62.467,  0.588,  9.406, -26.0, 6.2s
ID 66-147: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.679, -2.824, 0.018, 0.059
ID 67-148: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.827, -2.660, 0.012, 0.064 68.943,  0.499, 11.457, -29.1, 7.3s
ID 68-149: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.986, -3.204, 0.002, 0.087  3.290,  0.999,  0.026, 0.2, 4.3s
ID 69-151: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.674, -2.826, 0.018, 0.088
ID 70-156: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.791, -2.890, 0.007, 0.089 73.862,  0.425, 13.151, -31.5, 11.2s
ID 71-158: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.818, -2.891, 0.008, 0.083 70.139,  0.481, 11.858, -29.7, 2.9s
ID 72-163: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.817, -2.891, 0.008, 0.077 70.980,  0.469, 12.144, -30.1, 2.6s
ID 73-165: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.725, -2.957, 0.012, 0.083 85.636,  0.226, 17.677, -37.5, 24.8s
ID 74-168: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.984, -3.204, 0.002, 0.076  3.291,  0.999,  0.026, 0.2, 4.8s
ID 75-172: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.748, -2.276, 0.070, 0.097
ID 76-173: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.782, -2.956, 0.015, 0.076 79.348,  0.336, 15.176, -34.3, 41.7s
ID 77-174: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.804, -3.008, 0.004, 0.078 80.264,  0.320, 15.529, -34.7, 3.9s
ID 78-176: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.725, -2.484, 0.014, 0.412
ID 79-181: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.759, -2.696, 0.034, 0.091
ID 80-185: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.633, -2.819, 0.022, 0.131
ID 81-191: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.854, -3.018, 0.001, 0.096 61.567,  0.600,  9.137, -25.6, 7.9s
ID 82-192: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.835, -2.953, 0.016, 0.093 67.930,  0.513, 11.123, -28.6, 4.7s
ID 83-193: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.834, -2.660, 0.013, 0.070 68.333,  0.507, 11.255, -28.8, 9.2s
ID 84-195: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.985, -3.204, 0.002, 0.074  3.375,  0.999,  0.027, 0.1, 4.8s
ID 85-199: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.874, -2.539, 0.017, 0.366 54.000,  0.692,  7.029, -22.0, 3.9s
ID 86-201: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.652, -2.788, 0.022, 0.066
ID 87-202: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.814, -2.660, 0.014, 0.081 74.758,  0.410, 13.472, -32.0, 5.0s
ID 88-206: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.814, -2.891, 0.009, 0.086 71.878,  0.455, 12.454, -30.6, 2.7s
ID 89-208: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.982, -3.203, 0.002, 0.089  3.376,  0.999,  0.027, 0.1, 5.7s
ID 90-212: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.974, -3.202, 0.003, 0.091  3.289,  0.999,  0.026, 0.2, 4.9s [best-energy-ok]
ID 91-213: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.856, -2.921, 0.020, 0.297 67.761,  0.516, 11.068, -28.5, 4.0s
ID 92-215: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.985, -3.204, 0.002, 0.078  3.376,  0.999,  0.027, 0.1, 5.2s
ID 93-217: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.855, -3.020, 0.000, 0.088 61.901,  0.596,  9.236, -25.7, 8.1s
ID 94-219: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.864, -2.564, 0.018, 0.085 57.739,  0.648,  8.036, -23.7, 2.8s
ID 95-225: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.742, -2.821, 0.023, 0.078 79.741,  0.329, 15.327, -34.5, 6.7s
ID 96-227: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.967, -3.198, 0.004, 0.091  3.289,  0.999,  0.026, 0.2, 4.9s [best-energy-ok]
ID 97-228: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.837, -2.659, 0.013, 0.078 69.463,  0.491, 11.631, -29.4, 6.9s
ID 98-230: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.982, -3.203, 0.003, 0.094  3.376,  0.999,  0.027, 0.1, 5.1s
ID 99-232: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.773, -2.552, 0.025, 0.091
ID 100-233: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.856, -3.019, 0.000, 0.090 61.812,  0.597,  9.210, -25.7, 6.0s
ID 101-234: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.810, -2.891, 0.009, 0.093 72.176,  0.451, 12.557, -30.7, 3.7s
ID 102-237: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.862, -3.019, 0.000, 0.099 62.364,  0.590,  9.375, -25.9, 6.3s
ID 103-240: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.788, -2.987, 0.002, 0.205 83.444,  0.266, 16.784, -36.3, 4.5s
ID 104-244: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.715, -2.957, 0.017, 0.095 87.404,  0.194, 18.415, -38.4, 5.2s
ID 105-249: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.851, -2.605, 0.010, 0.449 66.638,  0.532, 10.704, -28.0, 3.6s
ID 106-251: * 20   8  189 P-62m          4.35 6j 3g 3g 3g 2d 3f ,  vol=848.5 Å³ 0.881, -2.731, 0.011, 0.089 68.236,  0.509, 11.224, -28.8, 10.6s
Metrics: Wr=3.2886, R2=0.9989, Chi2=0.0261, score=0.1776, accepted=True, E=-3.1984, dE=0.0059
Early stop: excellent solution found.

Final refinement results: Wr=3.2886, R2=0.9989, Chi2=0.0261
Best structure saved to 0510/cifs/Match_I12K5Tm3_189.cif
Accepted solution: spg=189, Wr=3.2886, R2=0.9989, Chi2=0.0261, score=0.1776, E=-3.1984, dE=0.0059, 
Good fit found early: spg=189, R2=0.9989, Chi2=0.0261, dE_global=0.0059. Stopping search after pair 1/2 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 5m 09.7s
  2) Structure inference: 27m 51.9s
  Total: 33m 01.7s
Best solution: spg=189, Wr=3.2886, R2=0.9989, Chi2=0.0261, score=0.1776, E=-3.1984, dE=0.0059, 
Return best result in spg=189.
Best inferred-SG score observed: 0.1776