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BiFO_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBiFO
Crystal Systemtrigonal
Input SG166
Solved SG160
R20.999
Chi20.0267
Rwp/Wr3.1629
Statusaccepted
Valid Structures188
Candidates20
Total Time57m 34.7s
Search Details
Phase 1 SGs68
Phase 2 Pairs5
Refined Structures173
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 105-228: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.806, -4.913, 0.008, 0.078 63.391, 0.582, 10.719, -26.6, 5.7s ID 106-231: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.807, -5.047, 0.028, 0.084 62.156, 0.599, 10.305, -26.0, 3.8s ID 107-232: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.825, -4.493, 0.006, 0.090 59.445, 0.633, 9.426, -24.7, 2.4s ID 108-233: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.795, -5.038, 0.026, 0.074 63.753, 0.578, 10.841, -26.8, 10.9s ID 109-234: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.783, -4.982, 0.014, 0.085 77.706, 0.373, 16.106, -33.7, 9.4s ID 110-235: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.899, -4.215, 0.117, 0.096 3.947, 0.998, 0.042, -0.1, 12.5s ID 111-236: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.813, -4.626, 0.005, 0.094 80.811, 0.322, 17.419, -35.3, 3.0s ID 112-237: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.765, -4.845, 0.051, 0.050 ID 113-240: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.893, -5.040, 0.008, 0.098 17.766, 0.967, 0.842, -5.8, 2.5s ID 114-241: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.811, -4.859, 0.021, 0.092 81.209, 0.315, 17.591, -35.5, 6.8s ID 115-242: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.837, -4.626, 0.020, 0.064 57.949, 0.651, 8.958, -24.0, 1.2s ID 116-243: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.754, -4.551, 0.014, 0.087 ID 117-244: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.884, -5.125, 0.027, 0.097 3.781, 0.999, 0.038, -0.0, 3.2s ID 118-245: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.779, -4.848, 0.051, 0.095 ID 119-248: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.769, -4.978, 0.011, 0.081 78.716, 0.356, 16.528, -34.3, 8.8s ID 120-252: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.887, -5.016, 0.008, 0.093 9.053, 0.991, 0.219, -2.2, 2.8s ID 121-254: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.788, -5.172, 0.037, 0.096 80.425, 0.328, 17.254, -35.1, 8.3s ID 122-256: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.951, -5.075, 0.017, 0.065 4.175, 0.998, 0.046, -0.2, 3.0s ID 123-259: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.720, -4.820, 0.048, 0.081 ID 124-261: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.938, -5.262, 0.007, 0.073 7.283, 0.994, 0.141, -1.4, 2.7s ID 125-263: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.783, -5.155, 0.033, 0.094 66.988, 0.534, 11.970, -28.4, 4.5s ID 126-265: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.815, -4.601, 0.049, 0.098 80.664, 0.324, 17.356, -35.3, 1.4s ID 127-268: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.813, -4.859, 0.022, 0.088 81.322, 0.313, 17.641, -35.6, 9.6s ID 128-270: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.969, -5.047, 0.048, 0.098 5.186, 0.997, 0.072, -0.6, 2.9s ID 129-272: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.859, -5.139, 0.018, 0.080 54.333, 0.693, 7.874, -22.3, 1.3s ID 130-275: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.874, -5.055, 0.013, 0.095 50.492, 0.735, 6.801, -20.5, 1.3s ID 131-276: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.792, -4.911, 0.018, 0.083 63.972, 0.575, 10.916, -26.9, 18.6s ID 132-279: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.804, -4.861, 0.022, 0.096 82.211, 0.298, 18.028, -36.0, 1.3s ID 133-280: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.835, -4.626, 0.020, 0.047 58.804, 0.641, 9.224, -24.4, 1.1s ID 134-286: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.799, -4.676, 0.052, 0.074 64.635, 0.566, 11.144, -27.2, 5.7s ID 135-287: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.719, -4.531, 0.003, 0.075 ID 136-289: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.817, -5.225, 0.009, 0.095 80.588, 0.325, 17.323, -35.2, 1.3s ID 137-291: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.831, -5.150, 0.015, 0.075 77.921, 0.369, 16.196, -33.9, 1.6s ID 138-296: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.894, -5.065, 0.014, 0.093 3.590, 0.999, 0.034, 0.1, 2.8s ID 139-297: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.848, -4.387, 0.100, 0.080 50.154, 0.739, 6.710, -20.3, 12.1s ID 140-298: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.986, -5.386, 0.006, 0.069 3.682, 0.999, 0.036, 0.0, 2.1s ID 141-300: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.774, -4.911, 0.067, 0.091 68.618, 0.511, 12.559, -29.2, 1.7s ID 142-301: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.829, -4.389, 0.006, 0.092 79.261, 0.347, 16.758, -34.5, 2.2s ID 143-303: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.756, -4.996, 0.009, 0.064 83.564, 0.274, 18.626, -36.7, 10.7s ID 144-304: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.761, -5.133, 0.024, 0.094 82.240, 0.297, 18.041, -36.1, 7.7s ID 145-306: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.776, -5.079, 0.026, 0.090 81.163, 0.316, 17.571, -35.5, 7.9s ID 146-308: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.794, -4.546, 0.026, 0.100 83.070, 0.283, 18.407, -36.5, 1.4s ID 147-310: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.851, -5.186, 0.028, 0.099 54.883, 0.687, 8.035, -22.5, 1.3s ID 148-315: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.813, -4.525, 0.034, 0.076 80.512, 0.327, 17.291, -35.2, 2.9s ID 149-317: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.797, -4.642, 0.021, 0.056 63.948, 0.575, 10.908, -26.9, 1.8s ID 150-319: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.929, -5.188, 0.005, 0.070 3.916, 0.998, 0.041, -0.1, 2.6s ID 151-325: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.823, -5.211, 0.017, 0.083 79.182, 0.349, 16.724, -34.5, 3.3s ID 152-326: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.766, -4.812, 0.001, 0.084 ID 153-327: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.815, -5.392, 0.003, 0.096 80.030, 0.335, 17.084, -34.9, 4.7s ID 154-329: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.733, -4.924, 0.045, 0.094 72.607, 0.452, 14.062, -31.2, 1.4s ID 155-330: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.838, -5.215, 0.017, 0.094 77.377, 0.378, 15.970, -33.6, 2.0s ID 156-332: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.798, -5.224, 0.007, 0.093 82.039, 0.301, 17.953, -36.0, 1.5s ID 157-337: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.870, -4.659, 0.103, 0.089 10.251, 0.989, 0.280, -2.7, 13.9s ID 158-340: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.923, -4.371, 0.068, 0.072 8.443, 0.993, 0.190, -1.9, 14.5s ID 159-343: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.876, -5.055, 0.013, 0.098 50.175, 0.738, 6.715, -20.3, 1.2s ID 160-346: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.827, -4.566, 0.021, 0.090 59.296, 0.635, 9.379, -24.6, 1.0s ID 161-348: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.777, -4.573, 0.041, 0.370 ID 162-352: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.833, -5.007, 0.008, 0.096 58.608, 0.643, 9.162, -24.3, 1.9s ID 163-353: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.829, -4.499, 0.000, 0.021 60.276, 0.623, 9.691, -25.1, 1.0s ID 164-358: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.940, -5.215, 0.010, 0.093 3.665, 0.999, 0.036, 0.0, 9.9s ID 165-359: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.801, -4.985, 0.003, 0.092 65.129, 0.559, 11.315, -27.5, 2.9s ID 166-365: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.843, -5.263, 0.023, 0.071 57.809, 0.653, 8.914, -23.9, 1.1s ID 167-366: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.833, -5.150, 0.013, 0.067 78.007, 0.368, 16.232, -33.9, 1.4s ID 168-370: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.768, -4.988, 0.048, 0.079 69.253, 0.502, 12.793, -29.5, 1.7s ID 169-371: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.721, -4.761, 0.015, 0.099 ID 170-374: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.940, -4.921, 0.010, 0.089 11.637, 0.986, 0.361, -3.2, 2.3s ID 171-375: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.745, -4.800, 0.000, 0.212 ID 172-376: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.791, -5.224, 0.011, 0.072 82.949, 0.285, 18.353, -36.4, 1.2s ID 173-379: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.804, -5.147, 0.029, 0.097 80.514, 0.326, 17.292, -35.2, 3.1s ID 174-382: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.980, -5.185, 0.002, 0.083 8.455, 0.993, 0.191, -1.9, 2.8s ID 175-384: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.837, -5.186, 0.034, 0.073 57.928, 0.651, 8.951, -24.0, 1.5s ID 176-386: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.832, -5.150, 0.014, 0.100 77.788, 0.371, 16.140, -33.8, 1.5s ID 177-388: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.839, -5.165, 0.012, 0.070 58.597, 0.643, 9.159, -24.3, 1.2s ID 178-389: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.782, -5.040, 0.034, 0.074 67.822, 0.522, 12.270, -28.8, 4.1s ID 179-391: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.850, -5.232, 0.033, 0.031 75.724, 0.404, 15.295, -32.7, 2.0s ID 180-392: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.802, -4.861, 0.022, 0.079 81.826, 0.304, 17.860, -35.8, 1.4s ID 181-395: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.812, -5.109, 0.021, 0.087 61.752, 0.604, 10.172, -25.8, 8.9s ID 182-397: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.814, -5.009, 0.008, 0.094 78.623, 0.358, 16.489, -34.2, 8.1s ID 183-398: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.829, -4.574, 0.007, 0.090 79.369, 0.346, 16.803, -34.6, 1.8s ID 184-399: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.775, -5.173, 0.041, 0.099 81.066, 0.317, 17.529, -35.5, 7.2s ID 185-405: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.913, -4.932, 0.037, 0.090 3.327, 0.999, 0.030, 0.2, 2.5s ID 186-408: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.787, -5.155, 0.031, 0.086 67.183, 0.531, 12.040, -28.5, 2.7s ID 187-410: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.852, -4.856, 0.032, 0.074 54.858, 0.687, 8.027, -22.5, 1.2s ID 188-412: * 18 8 160 R3m 7.46 3a 3a 3a 3a 3a 3a , vol=325.9 ų 0.935, -5.024, 0.047, 0.096 6.379, 0.996, 0.109, -1.1, 2.9s Metrics: Wr=3.1629, R2=0.9990, Chi2=0.0267, score=0.2280, accepted=True, E=-5.2650, dE=0.1269 Early stop: excellent solution found. Final refinement results: Wr=3.1629, R2=0.9990, Chi2=0.0267 Best structure saved to 0510/cifs/Match_BiFO_160.cif Accepted solution: spg=160, Wr=3.1629, R2=0.9990, Chi2=0.0267, score=0.2280, E=-5.2650, dE=0.1269, Good fit found for spg=160, but skipping quality-based early stop because dE_global=0.1269 exceeds 0.1000 eV/atom; search may still stop via the structure-budget criterion. Accepted solution found and structure budget reached (188/10); stopping search. Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 1m 54.5s 2) Structure inference: 55m 40.2s Total: 57m 34.7s Best solution: spg=160, Wr=3.1629, R2=0.9990, Chi2=0.0267, score=0.2280, E=-5.2650, dE=0.1269, Return best result in spg=160. Best inferred-SG score observed: 0.2280