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BaCuS2_129
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaCuS2
Crystal Systemtetragonal
Input SG129
Solved SG31
R20.9986
Chi20.0275
Rwp/Wr3.6405
Statusaccepted
Valid Structures126
Candidates680
Total Time33m 52.5s
Search Details
Phase 1 SGs111
Phase 2 Pairs295
Refined Structures97
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
ID 49-22: * 8 8 18 P21212 4.71 2b 2a 4c , vol=187.0 ų 0.909, -3.860, 0.040, 0.093 74.726, 0.410, 11.578, -31.6, 9.0s ID 50-23: * 8 8 18 P21212 4.71 2b 2a 4c , vol=187.0 ų 0.892, -3.959, 0.068, 0.095 74.489, 0.414, 11.504, -31.5, 3.2s ID 51-24: * 8 8 18 P21212 4.71 2b 2a 4c , vol=187.0 ų 0.894, -3.958, 0.063, 0.097 74.915, 0.407, 11.636, -31.7, 4.6s ID 52-25: * 8 8 18 P21212 4.71 2b 2a 4c , vol=187.0 ų 0.891, -3.956, 0.064, 0.087 74.832, 0.409, 11.611, -31.6, 7.1s ID 53-26: * 8 8 18 P21212 4.71 2b 2a 4c , vol=187.0 ų 0.892, -3.850, 0.036, 0.017 74.206, 0.418, 11.417, -31.3, 1.8s ID 54-27: * 8 8 18 P21212 4.71 2b 2a 4c , vol=187.0 ų 0.628, -3.734, 0.046, 0.066 ID 55-29: * 8 8 18 P21212 4.71 2b 2a 4c , vol=187.0 ų 0.901, -3.972, 0.045, 0.089 75.897, 0.392, 11.944, -32.2, 1.8s ID 56-30: * 8 8 18 P21212 4.71 2b 2a 4c , vol=187.0 ų 0.869, -3.999, 0.049, 0.087 77.453, 0.366, 12.438, -32.9, 2.0s ID 57-33: * 8 8 18 P21212 4.71 2b 2a 4c , vol=187.0 ų 0.433, 4.227, 0.272, 0.096 ID 58-35: * 8 8 18 P21212 4.71 2b 2a 4c , vol=187.0 ų 0.906, -2.968, 0.097, 0.086 69.788, 0.486, 10.098, -29.2, 13.6s [Pair 5/295] vol=374.1 ų, spg=54, dims= 6.391 9.156 6.393: 1 WP choices. WP #1: spg=54, count=1, dof=5, n_wps=3, wyckoff=[['4c'], ['4c'], ['8f']] ID 59-1: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.947, -3.782, 0.043, 0.079 22.951, 0.944, 1.092, -8.0, 3.5s ID 60-2: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.928, -3.563, 0.066, 0.337 55.617, 0.673, 6.413, -22.5, 1.9s ID 61-3: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.923, -3.963, 0.060, 0.080 52.434, 0.710, 5.700, -21.0, 21.4s ID 62-5: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.939, -3.968, 0.011, 0.076 20.922, 0.954, 0.908, -7.1, 4.4s ID 63-6: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.907, -3.999, 0.022, 0.089 53.959, 0.692, 6.037, -21.8, 16.0s ID 64-8: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.944, -4.004, 0.049, 0.073 61.050, 0.606, 7.728, -25.1, 7.1s ID 65-13: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.935, -3.565, 0.073, 0.232 53.062, 0.703, 5.838, -21.3, 1.6s ID 66-14: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.946, -4.005, 0.049, 0.085 60.707, 0.611, 7.641, -24.9, 3.8s Refinement failed; continuing search without refined metrics. ID 67-15: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.906, -3.998, 0.022, 0.075 [refine-failed] ID 68-17: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.946, -3.674, 0.084, 0.077 28.173, 0.916, 1.646, -10.2, 25.6s ID 69-18: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.936, -3.969, 0.011, 0.066 20.937, 0.954, 0.909, -7.1, 4.9s ID 70-19: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.920, -3.862, 0.054, 0.082 67.361, 0.521, 9.408, -28.0, 40.8s ID 71-20: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.945, -4.005, 0.050, 0.041 61.116, 0.606, 7.744, -25.1, 3.4s ID 72-21: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.932, -3.566, 0.069, 0.065 54.251, 0.689, 6.102, -21.9, 1.7s ID 73-22: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.943, -4.001, 0.048, 0.206 61.807, 0.597, 7.921, -25.4, 2.1s ID 74-24: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.922, -3.962, 0.060, 0.236 52.549, 0.708, 5.725, -21.1, 18.4s ID 75-25: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.921, -3.963, 0.060, 0.091 52.776, 0.706, 5.775, -21.2, 20.9s ID 76-26: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.949, -3.782, 0.045, 0.084 22.950, 0.944, 1.092, -8.0, 4.8s ID 77-30: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.913, -3.999, 0.018, 0.088 52.587, 0.708, 5.734, -21.1, 21.2s ID 78-31: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.939, -3.961, 0.015, 0.470 21.076, 0.953, 0.921, -7.2, 4.6s ID 79-33: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.925, -3.863, 0.056, 0.094 63.980, 0.568, 8.487, -26.4, 7.3s ID 80-35: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.530, 14.450, 0.296, 0.091 ID 81-39: * 16 8 54 Pcca 4.71 4c 4c 8f , vol=374.1 ų 0.915, -3.999, 0.017, 0.094 52.281, 0.711, 5.667, -21.0, 16.4s [Pair 6/295] vol=187.0 ų, spg=31, dims= 4.519 9.156 4.520: 1 WP choices. WP #1: spg=31, count=16, dof=8, n_wps=4, wyckoff=[['2a'], ['2a'], ['2a', '2a']] ID 82-1: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.843, -4.476, 0.024, 0.091 62.242, 0.591, 8.033, -25.6, 11.2s [best-energy-ok] ID 83-2: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.947, -4.004, 0.048, 0.089 61.077, 0.606, 7.735, -25.1, 2.4s ID 84-3: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.837, -4.478, 0.026, 0.098 63.165, 0.579, 8.272, -26.1, 5.6s ID 85-4: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.897, -4.532, 0.005, 0.094 13.217, 0.982, 0.362, -3.9, 3.8s [best-energy-ok] ID 86-5: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.985, -4.697, 0.003, 0.071 3.659, 0.999, 0.028, 0.0, 3.4s [best-energy-ok] ID 87-7: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.825, -3.847, 0.043, 0.061 67.785, 0.515, 9.527, -28.2, 37.1s ID 88-8: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.985, -4.697, 0.003, 0.069 3.673, 0.999, 0.028, 0.0, 3.0s ID 89-9: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.985, -4.697, 0.003, 0.087 3.685, 0.999, 0.028, 0.0, 3.2s ID 90-10: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.984, -4.697, 0.002, 0.075 3.675, 0.999, 0.028, 0.0, 3.6s ID 91-11: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.900, -4.525, 0.003, 0.096 23.023, 0.944, 1.099, -8.0, 3.9s ID 92-12: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.985, -4.695, 0.002, 0.125 3.663, 0.999, 0.028, 0.0, 7.6s ID 93-15: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.685, -4.428, 0.003, 0.077 ID 94-16: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.680, -4.426, 0.002, 0.083 ID 95-18: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.985, -4.697, 0.003, 0.088 3.707, 0.999, 0.028, 0.0, 2.8s ID 96-19: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.873, -4.306, 0.039, 0.067 61.181, 0.605, 7.761, -25.1, 7.4s ID 97-20: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.986, -4.694, 0.002, 0.093 3.660, 0.999, 0.028, 0.0, 2.7s ID 98-21: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.824, -3.839, 0.033, 0.093 66.354, 0.535, 9.129, -27.6, 20.3s ID 99-23: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.985, -4.697, 0.003, 0.082 3.640, 0.999, 0.027, 0.0, 3.8s [best-energy-ok] ID 100-24: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.663, -4.427, 0.000, 0.097 ID 101-25: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.985, -4.697, 0.003, 0.083 3.655, 0.999, 0.028, 0.0, 6.0s ID 102-26: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.871, -3.881, 0.039, 0.094 55.432, 0.675, 6.371, -22.4, 10.7s ID 103-27: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.618, -3.688, 0.025, 0.062 ID 104-28: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.949, -3.620, 0.052, 0.077 23.723, 0.941, 1.167, -8.3, 3.4s ID 105-29: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.903, -4.294, 0.032, 0.076 53.445, 0.698, 5.922, -21.5, 7.2s ID 106-30: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.985, -4.697, 0.002, 0.088 3.660, 0.999, 0.028, 0.0, 3.7s ID 107-31: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.948, -3.620, 0.050, 0.092 23.854, 0.940, 1.180, -8.4, 3.1s ID 108-32: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.947, -4.003, 0.052, 0.092 60.890, 0.608, 7.687, -25.0, 1.9s ID 109-33: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.985, -4.692, 0.001, 0.095 3.672, 0.999, 0.028, 0.0, 2.7s ID 110-34: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.672, -4.427, 0.000, 0.071 ID 111-35: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.903, -4.529, 0.004, 0.091 18.065, 0.966, 0.677, -5.9, 3.9s ID 112-36: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.872, -3.882, 0.039, 0.089 55.392, 0.676, 6.362, -22.4, 4.5s ID 113-37: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.985, -4.697, 0.003, 0.071 3.673, 0.999, 0.028, 0.0, 3.1s ID 114-38: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.671, -4.427, 0.000, 0.088 ID 115-39: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.985, -4.692, 0.000, 0.086 3.683, 0.999, 0.028, 0.0, 3.1s ID 116-41: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.899, -4.304, 0.033, 0.089 55.068, 0.680, 6.287, -22.3, 7.2s ID 117-42: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.985, -4.697, 0.003, 0.096 3.666, 0.999, 0.028, 0.0, 3.3s ID 118-43: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.986, -4.697, 0.003, 0.079 3.672, 0.999, 0.028, 0.0, 3.2s ID 119-44: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.986, -4.696, 0.003, 0.084 3.647, 0.999, 0.028, 0.0, 3.7s ID 120-45: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.970, -4.665, 0.003, 0.298 3.663, 0.999, 0.028, 0.0, 2.8s ID 121-47: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.985, -4.691, 0.001, 0.070 3.671, 0.999, 0.028, 0.0, 2.8s ID 122-48: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.684, -4.427, 0.003, 0.082 ID 123-49: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.944, -4.004, 0.047, 0.078 62.054, 0.593, 7.984, -25.5, 3.4s ID 124-50: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.948, -4.002, 0.047, 0.066 61.491, 0.601, 7.840, -25.3, 4.5s ID 125-51: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.986, -4.698, 0.003, 0.043 3.641, 0.999, 0.027, 0.0, 3.5s ID 126-52: * 8 11 31 Pmn21 4.71 2a 2a 2a 2a , vol=187.0 ų 0.986, -4.698, 0.003, 0.081 3.672, 0.999, 0.028, 0.0, 4.2s Metrics: Wr=3.6405, R2=0.9986, Chi2=0.0275, score=0.0362, accepted=True, E=-4.6970, dE=0.0006 Early stop: excellent solution found. Final refinement results: Wr=3.6405, R2=0.9986, Chi2=0.0275 Best structure saved to 0510/cifs/Match_BaCuS2_31.cif Accepted solution: spg=31, Wr=3.6405, R2=0.9986, Chi2=0.0275, score=0.0362, E=-4.6970, dE=0.0006, Good fit found early: spg=31, R2=0.9986, Chi2=0.0275, dE_global=0.0006. Stopping search after pair 6/295 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 7m 40.6s 2) Structure inference: 26m 11.8s Total: 33m 52.5s Best solution: spg=31, Wr=3.6405, R2=0.9986, Chi2=0.0275, score=0.0362, E=-4.6970, dE=0.0006, Return best result in spg=31. Best inferred-SG score observed: 0.0362