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BaIn_63
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaIn
Crystal Systemorthorhombic
Input SG63
Solved SG62
R20.9984
Chi20.018
Rwp/Wr3.9517
Statusaccepted
Valid Structures227
Candidates339
Total Time1h 20m 11.8s
Search Details
Phase 1 SGs59
Phase 2 Pairs146
Refined Structures65
Refine Failures23
Reached maximum structure limit and Stop further generation.
Log Preview
ID 163-2: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.856, -2.741, 0.001, 0.058 54.009, 0.698, 3.363, -21.2, 53.9s [best-energy-ok] ID 164-3: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.912, -2.610, 0.003, 0.235 4.322, 0.998, 0.022, -0.2, 21.9s ID 165-4: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.986, -2.736, 0.002, 0.074 3.956, 0.998, 0.018, -0.1, 5.7s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 166-5: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.892, -2.739, 0.000, 0.075 [refine-failed] Refinement failed; continuing search without refined metrics. ID 167-7: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.818, -2.740, 0.000, 0.060 [refine-failed] ID 168-8: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.970, -2.645, 0.002, 0.231 4.344, 0.998, 0.022, -0.2, 17.8s Refinement failed; continuing search without refined metrics. ID 169-9: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.921, -2.736, 0.001, 0.080 [refine-failed] Refinement failed; continuing search without refined metrics. ID 170-10: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.851, -2.740, 0.001, 0.055 [refine-failed] Refinement failed; continuing search without refined metrics. ID 171-11: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.873, -2.739, 0.001, 0.097 [refine-failed] ID 172-12: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.985, -2.735, 0.001, 0.097 3.952, 0.998, 0.018, -0.1, 14.1s [best-energy-ok] ID 173-14: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.954, -2.670, 0.002, 0.230 4.322, 0.998, 0.022, -0.2, 26.8s ID 174-16: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.869, -2.740, 0.001, 0.071 51.179, 0.728, 3.020, -20.0, 57.6s Refinement failed; continuing search without refined metrics. ID 175-17: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.845, -2.721, 0.009, 0.097 [refine-failed] ID 176-18: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.583, -2.562, 0.007, 0.087 ID 177-19: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.986, -2.736, 0.001, 0.080 3.954, 0.998, 0.018, -0.1, 14.8s ID 178-21: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.751, -2.515, 0.011, 0.069 80.740, 0.324, 7.516, -33.3, 4.3s ID 179-22: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.701, -2.719, 0.010, 0.082 88.282, 0.192, 8.985, -36.8, 34.9s Refinement failed; continuing search without refined metrics. ID 180-24: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.918, -2.735, 0.000, 0.146 [refine-failed] ID 181-25: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.978, -2.719, 0.001, 0.343 3.952, 0.998, 0.018, -0.1, 12.2s [best-energy-ok] ID 182-26: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.591, -2.645, 0.007, 0.081 ID 183-27: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.957, -2.724, 0.004, 0.050 18.505, 0.964, 0.395, -6.0, 11.2s ID 184-28: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.989, -2.735, 0.002, 0.097 3.956, 0.998, 0.018, -0.1, 6.6s ID 185-30: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.947, -2.669, 0.004, 0.226 4.352, 0.998, 0.022, -0.2, 49.0s Refinement failed; continuing search without refined metrics. ID 186-31: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.881, -2.738, 0.000, 0.085 [refine-failed] Refinement failed; continuing search without refined metrics. ID 187-32: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.913, -2.738, 0.000, 0.090 [refine-failed] ID 188-33: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.972, -2.624, 0.002, 0.121 4.669, 0.998, 0.025, -0.4, 14.3s ID 189-34: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.710, -2.463, 0.019, 0.088 66.899, 0.536, 5.160, -27.0, 13.8s ID 190-35: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.989, -2.735, 0.001, 0.092 3.953, 0.998, 0.018, -0.1, 6.5s Refinement failed; continuing search without refined metrics. ID 191-36: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.907, -2.707, 0.009, 0.117 [refine-failed] Refinement failed; continuing search without refined metrics. ID 192-37: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.868, -2.739, 0.001, 0.098 [refine-failed] Refinement failed; continuing search without refined metrics. ID 193-38: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.937, -2.735, 0.000, 0.066 [refine-failed] ID 194-39: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.982, -2.735, 0.001, 0.080 3.952, 0.998, 0.018, -0.1, 14.5s [best-energy-ok] Refinement failed; continuing search without refined metrics. ID 195-42: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.910, -2.739, 0.001, 0.081 [refine-failed] ID 196-43: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.650, -2.616, 0.015, 0.097 Refinement failed; continuing search without refined metrics. ID 197-44: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.921, -2.735, 0.000, 0.134 [refine-failed] ID 198-45: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.969, -2.719, 0.000, 0.197 4.348, 0.998, 0.022, -0.2, 14.7s ID 199-46: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.979, -2.735, 0.001, 0.081 3.953, 0.998, 0.018, -0.1, 7.1s Refinement failed; continuing search without refined metrics. ID 200-48: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.948, -2.722, 0.006, 0.074 [refine-failed] Refinement failed; continuing search without refined metrics. ID 201-49: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.846, -2.740, 0.000, 0.095 [refine-failed] ID 202-50: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.917, -2.677, 0.011, 0.136 50.313, 0.738, 2.918, -19.6, 11.3s ID 203-51: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.693, -2.718, 0.010, 0.071 ID 204-52: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.921, -2.721, 0.007, 0.092 18.024, 0.966, 0.375, -5.8, 10.9s ID 205-53: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.982, -2.696, 0.001, 0.219 4.349, 0.998, 0.022, -0.2, 5.5s Refinement failed; continuing search without refined metrics. ID 206-56: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.896, -2.736, 0.000, 0.129 [refine-failed] Refinement failed; continuing search without refined metrics. ID 207-57: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.947, -2.732, 0.000, 0.078 [refine-failed] ID 208-58: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.807, -2.741, 0.001, 0.040 64.561, 0.568, 4.805, -25.9, 31.1s ID 209-59: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.848, -2.741, 0.001, 0.079 55.879, 0.676, 3.600, -22.1, 41.2s Refinement failed; continuing search without refined metrics. ID 210-60: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.900, -2.738, 0.000, 0.090 [refine-failed] ID 211-62: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.642, -2.716, 0.010, 0.085 ID 212-63: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.368, -2.267, 0.030, 0.054 ID 213-64: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.978, -2.703, 0.000, 0.224 4.348, 0.998, 0.022, -0.2, 13.4s ID 214-65: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.565, -2.508, 0.019, 0.074 ID 215-66: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.964, -2.715, 0.006, 0.170 18.045, 0.966, 0.375, -5.8, 15.1s ID 216-67: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.612, -2.513, 0.018, 0.096 ID 217-68: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.968, -2.654, 0.002, 0.262 5.972, 0.996, 0.041, -0.9, 8.2s ID 218-69: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.988, -2.736, 0.002, 0.049 3.952, 0.998, 0.018, -0.1, 8.1s ID 219-70: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.979, -2.701, 0.000, 0.232 4.351, 0.998, 0.022, -0.2, 6.1s ID 220-71: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.968, -2.721, 0.005, 0.077 4.800, 0.998, 0.027, -0.4, 42.2s ID 221-74: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.766, -2.720, 0.010, 0.090 80.663, 0.325, 7.501, -33.3, 24.5s ID 222-75: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.883, -2.717, 0.008, 0.048 54.013, 0.697, 3.363, -21.2, 13.3s ID 223-76: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.664, -2.742, 0.000, 0.043 ID 224-77: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.962, -2.653, 0.000, 0.232 4.325, 0.998, 0.022, -0.2, 23.1s ID 225-78: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.902, -2.719, 0.008, 0.094 18.463, 0.965, 0.393, -6.0, 13.0s Refinement failed; continuing search without refined metrics. ID 226-79: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.920, -2.736, 0.001, 0.121 [refine-failed] ID 227-80: * 16 11 62 Pnma 5.56 4c 4c 4c 4c , vol=602.5 ų 0.656, -2.514, 0.015, 0.052 Metrics: Wr=3.9517, R2=0.9984, Chi2=0.0180, score=-0.0867, accepted=True, E=-2.7349, dE=0.0075 Early stop: excellent solution found. Final refinement results: Wr=3.9517, R2=0.9984, Chi2=0.0180 Best structure saved to 0510/cifs/Match_BaIn_62.cif Accepted solution: spg=62, Wr=3.9517, R2=0.9984, Chi2=0.0180, score=-0.0867, E=-2.7349, dE=0.0075, Good fit found early: spg=62, R2=0.9984, Chi2=0.0180, dE_global=0.0075. Stopping search after pair 5/146 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 09.2s 2) Structure inference: 1h 12m 02.6s Total: 1h 20m 11.8s Best solution: spg=62, Wr=3.9517, R2=0.9984, Chi2=0.0180, score=-0.0867, E=-2.7349, dE=0.0075, Return best result in spg=62. Best inferred-SG score observed: -0.0867