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B2HoNi2_15
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB2HoNi2
Crystal Systemmonoclinic
Input SG15
Solved SG9
R20.9986
Chi20.0284
Rwp/Wr3.6479
Statusaccepted
Valid Structures211
Candidates28
Total Time2h 8m 31.2s
Search Details
Phase 1 SGs42
Phase 2 Pairs5
Refined Structures135
Refine Failures5
Reached maximum structure limit and Stop further generation.
Log Preview
ID 128-175: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.656, -6.304, 0.011, 0.080 ID 129-178: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.696, -6.302, 0.009, 0.076 Refinement failed; continuing search without refined metrics. ID 130-180: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.826, -6.075, 0.063, 0.089 [refine-failed] ID 131-181: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.988, -6.476, 0.004, 0.077 3.654, 0.999, 0.028, 0.0, 14.6s ID 132-182: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.984, -6.475, 0.004, 0.083 4.326, 0.998, 0.040, -0.2, 22.4s ID 133-183: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.618, -6.308, 0.014, 0.060 ID 134-184: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.743, -6.104, 0.042, 0.073 81.424, 0.293, 14.133, -35.0, 7.2s ID 135-185: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.615, -6.308, 0.015, 0.073 ID 136-187: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.594, -6.310, 0.021, 0.063 ID 137-188: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.984, -6.475, 0.005, 0.079 3.662, 0.999, 0.029, 0.0, 27.1s ID 138-189: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.637, -6.306, 0.013, 0.086 ID 139-190: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.984, -6.475, 0.004, 0.083 6.900, 0.995, 0.101, -1.3, 28.0s ID 140-191: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.988, -6.476, 0.004, 0.070 3.653, 0.999, 0.028, 0.0, 6.5s ID 141-192: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.587, -6.310, 0.023, 0.072 ID 142-193: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.988, -6.476, 0.004, 0.077 3.671, 0.999, 0.029, 0.0, 6.0s ID 143-194: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.691, -6.301, 0.011, 0.081 ID 144-195: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.620, -6.308, 0.014, 0.070 ID 145-199: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.645, -6.306, 0.010, 0.055 ID 146-201: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.984, -6.475, 0.005, 0.078 7.253, 0.994, 0.112, -1.4, 23.7s ID 147-203: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.664, -6.369, 0.014, 0.075 ID 148-204: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.988, -6.476, 0.004, 0.064 3.667, 0.999, 0.029, 0.0, 6.6s ID 149-205: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.623, -6.307, 0.013, 0.075 ID 150-206: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.988, -6.476, 0.004, 0.076 3.672, 0.999, 0.029, 0.0, 5.7s ID 151-207: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.612, -6.073, 0.007, 0.089 ID 152-208: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.662, -6.369, 0.015, 0.077 ID 153-209: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.984, -6.475, 0.005, 0.056 3.731, 0.999, 0.030, -0.0, 21.7s ID 154-210: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.657, -6.304, 0.009, 0.082 ID 155-213: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.988, -6.476, 0.004, 0.059 3.655, 0.999, 0.028, 0.0, 6.2s ID 156-214: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.851, -6.211, 0.001, 0.074 60.874, 0.605, 7.900, -25.0, 42.2s ID 157-215: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.988, -6.476, 0.004, 0.083 3.667, 0.999, 0.029, 0.0, 5.7s ID 158-217: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.706, -6.301, 0.009, 0.092 83.960, 0.248, 15.028, -36.2, 25.7s ID 159-219: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.988, -6.476, 0.003, 0.087 3.676, 0.999, 0.029, 0.0, 5.8s ID 160-220: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.830, -6.206, 0.001, 0.065 68.888, 0.494, 10.116, -28.8, 45.0s ID 161-221: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.662, -6.369, 0.013, 0.053 ID 162-222: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.838, -6.206, 0.002, 0.086 66.187, 0.533, 9.339, -27.5, 50.0s ID 163-224: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.620, -6.308, 0.014, 0.054 ID 164-225: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.741, -6.125, 0.040, 0.073 86.232, 0.207, 15.852, -37.4, 2.5s ID 165-226: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.988, -6.477, 0.004, 0.071 3.667, 0.999, 0.029, 0.0, 6.2s ID 166-228: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.662, -6.369, 0.012, 0.069 ID 167-229: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.613, -6.308, 0.015, 0.076 ID 168-230: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.593, -6.073, 0.003, 0.066 ID 169-231: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.984, -6.475, 0.004, 0.088 7.141, 0.995, 0.109, -1.4, 21.8s ID 170-232: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.988, -6.476, 0.003, 0.072 3.666, 0.999, 0.029, 0.0, 5.5s ID 171-234: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.632, -6.057, 0.005, 0.071 ID 172-235: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.829, -6.206, 0.001, 0.075 68.213, 0.504, 9.919, -28.5, 49.8s ID 173-237: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.797, -6.074, 0.052, 0.076 80.008, 0.317, 13.646, -34.3, 30.4s ID 174-238: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.667, -6.303, 0.010, 0.084 ID 175-239: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.984, -6.475, 0.004, 0.069 3.683, 0.999, 0.029, 0.0, 28.8s ID 176-240: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.662, -6.369, 0.013, 0.083 ID 177-241: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.810, -6.076, 0.054, 0.063 72.296, 0.443, 11.142, -30.5, 24.1s ID 178-242: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.708, -6.299, 0.010, 0.086 82.983, 0.266, 14.680, -35.7, 23.0s ID 179-243: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.741, -6.124, 0.042, 0.084 85.809, 0.215, 15.697, -37.1, 2.2s ID 180-244: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.749, -6.125, 0.044, 0.062 85.906, 0.213, 15.732, -37.2, 2.3s ID 181-245: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.988, -6.476, 0.004, 0.082 3.652, 0.999, 0.028, 0.0, 6.6s ID 182-246: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.836, -5.993, 0.029, 0.081 72.671, 0.437, 11.258, -30.7, 51.5s ID 183-247: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.989, -6.477, 0.004, 0.070 3.672, 0.999, 0.029, 0.0, 6.3s ID 184-248: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.816, -6.075, 0.057, 0.096 70.839, 0.465, 10.698, -29.8, 37.3s ID 185-249: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.833, -6.207, 0.001, 0.077 67.990, 0.507, 9.855, -28.4, 32.5s ID 186-250: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.984, -6.475, 0.004, 0.074 3.959, 0.998, 0.033, -0.1, 35.3s ID 187-251: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.850, -6.210, 0.003, 0.071 62.562, 0.583, 8.344, -25.8, 29.1s ID 188-254: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.803, -5.935, 0.065, 0.080 83.630, 0.254, 14.910, -36.1, 2.4s ID 189-255: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.736, -6.104, 0.040, 0.066 81.706, 0.288, 14.231, -35.1, 5.8s ID 190-256: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.723, -6.300, 0.009, 0.097 80.793, 0.304, 13.915, -34.6, 47.2s ID 191-257: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.988, -6.476, 0.004, 0.077 3.669, 0.999, 0.029, 0.0, 6.4s ID 192-259: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.911, -6.196, 0.016, 0.092 52.520, 0.706, 5.880, -21.1, 40.4s ID 193-260: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.589, -5.979, 0.038, 0.065 ID 194-261: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.989, -6.476, 0.004, 0.078 3.668, 0.999, 0.029, 0.0, 5.8s ID 195-262: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.919, -6.085, 0.029, 0.089 54.351, 0.685, 6.297, -22.0, 37.5s ID 196-265: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.984, -6.475, 0.004, 0.091 6.713, 0.995, 0.096, -1.2, 56.2s ID 197-267: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.984, -6.475, 0.005, 0.091 6.650, 0.995, 0.094, -1.2, 41.9s ID 198-268: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.984, -6.475, 0.004, 0.077 3.697, 0.999, 0.029, 0.0, 25.8s ID 199-271: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.988, -6.477, 0.003, 0.080 3.656, 0.999, 0.028, 0.0, 6.3s ID 200-272: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.671, -6.358, 0.002, 0.060 ID 201-273: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.662, -6.368, 0.013, 0.087 ID 202-274: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.662, -6.369, 0.014, 0.060 ID 203-275: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.815, -6.075, 0.059, 0.068 78.908, 0.336, 13.274, -33.7, 25.9s ID 204-277: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.988, -6.476, 0.004, 0.070 3.654, 0.999, 0.028, 0.0, 6.1s ID 205-278: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.672, -6.358, 0.003, 0.078 ID 206-279: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.840, -6.206, 0.002, 0.074 67.400, 0.516, 9.684, -28.1, 33.1s ID 207-280: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.661, -6.369, 0.013, 0.083 ID 208-281: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.662, -6.369, 0.014, 0.081 ID 209-282: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.662, -6.369, 0.013, 0.087 ID 210-283: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.622, -6.308, 0.013, 0.057 ID 211-285: * 20 19 9 Cc 8.38 4a 4a 4a 4a 4a , vol=240.9 ų 0.689, -6.301, 0.010, 0.090 Metrics: Wr=3.6479, R2=0.9986, Chi2=0.0284, score=0.0330, accepted=True, E=-6.4762, dE=0.0004 Early stop: excellent solution found. Final refinement results: Wr=3.6479, R2=0.9986, Chi2=0.0284 Best structure saved to 0518/cifs/Match_B2HoNi2_9.cif Accepted solution: spg=9, Wr=3.6479, R2=0.9986, Chi2=0.0284, score=0.0330, E=-6.4762, dE=0.0004, Good fit found early: spg=9, R2=0.9986, Chi2=0.0284, dE_global=0.0004. Stopping search after pair 1/5 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 16m 57.4s 2) Structure inference: 1h 51m 33.8s Total: 2h 8m 31.2s Best solution: spg=9, Wr=3.6479, R2=0.9986, Chi2=0.0284, score=0.0330, E=-6.4762, dE=0.0004, Return best result in spg=9. Best inferred-SG score observed: 0.0330