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Cu2LiO2_62
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu2LiO2
Crystal Systemorthorhombic
Input SG62
Solved SG33
R20.9986
Chi20.0366
Rwp/Wr3.6646
Statusaccepted
Valid Structures50
Candidates55
Total Time22m 39.4s
Search Details
Phase 1 SGs66
Phase 2 Pairs27
Refined Structures31
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
-------------------------------------------------------------------------------------------------------- 1 1 31 208.2 0.0007 70 11 0.049 12.587 5.733 2.885 2 1 33 208.2 0.0007 95 8 0.049 5.733 12.587 2.885 3 2 59 208.2 0.0007 99 11 0.058 12.587 2.885 5.733 4 1 28 208.2 0.0007 92 14 0.061 5.733 12.587 2.885 5 1 19 208.2 0.0007 95 14 0.062 5.733 12.587 2.885 6 2 59 208.2 0.0007 129 11 0.066 2.885 12.587 5.733 7 1 31 208.2 0.0007 170 11 0.076 2.885 5.733 12.587 8 1 26 208.2 0.0007 170 14 0.083 2.885 12.587 5.733 9 2 25 208.2 0.0007 176 14 0.084 5.733 12.587 2.885 10 2 25 208.2 0.0007 212 14 0.093 12.587 2.885 5.733 11 5 62 208.2 0.0007 361 8 0.096 5.733 2.885 12.587 12 2 25 208.2 0.0007 296 14 0.110 5.733 2.885 12.587 13 1 10 208.9 0.0057 162 13 0.180 5.747 2.885 13.864 65.320 14 1 11 208.9 0.0057 180 13 0.190 5.747 2.885 13.864 65.320 15 1 64 832.9 0.0007 215 15 0.193 5.770 25.173 5.733 16 1 10 208.5 0.0065 198 12 0.203 17.054 2.885 5.737 47.620 17 1 11 208.5 0.0065 220 12 0.214 17.054 2.885 5.737 47.620 18 5 62 416.5 0.0017 640 10 0.277 11.459 12.598 2.885 19 1 10 207.9 0.0325 126 11 0.295 2.876 5.738 12.599 89.190 20 2 13 207.9 0.0333 172 8 0.301 12.599 5.738 2.876 89.190 21 1 11 207.9 0.0325 140 11 0.311 2.876 5.738 12.599 89.190 22 3 14 207.9 0.0333 247 7 0.341 12.599 5.738 2.876 89.190 23 2 13 207.9 0.0421 172 10 0.366 2.876 5.738 12.599 89.190 24 4 63 832.9 0.0007 870 15 0.388 5.770 25.173 5.733 25 5 62 416.5 0.0017 940 15 0.404 11.459 2.885 12.598 26 3 14 207.9 0.0421 247 9 0.418 2.876 5.738 12.599 89.190 27 3 15 755.5 0.0267 666 9 1.091 5.226 11.476 15.156 56.220 [Pair 1/27] vol=208.2 ų, spg=31, dims= 12.587 5.733 2.885: 1 WP choices. WP #1: spg=31, count=1, dof=20, n_wps=10, wyckoff=[['2a', '2a', '2a', '2a'], ['2a', '2a'], ['2a', '2a', '2a', '2a']] [Pair 2/27] vol=208.2 ų, spg=33, dims= 5.733 12.587 2.885: 1 WP choices. WP #1: spg=33, count=4, dof=15, n_wps=5, wyckoff=[['4a', '4a'], ['4a'], ['4a', '4a']] ID 1-4: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.943, -4.876, 0.042, 0.088 5.433, 0.997, 0.080, -0.7, 10.4s [best-energy-ok] ID 2-13: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.890, -4.800, 0.032, 0.051 55.541, 0.669, 8.399, -22.9, 12.3s ID 3-14: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.614, -4.771, 0.004, 0.054 ID 4-15: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.701, -4.604, 0.048, 0.091 83.878, 0.246, 19.156, -37.0, 1.8s ID 5-16: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.814, -4.878, 0.004, 0.080 86.376, 0.200, 20.313, -38.3, 2.3s ID 6-22: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.818, -4.715, 0.042, 0.075 84.801, 0.229, 19.579, -37.5, 1.8s ID 7-24: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.630, -4.740, 0.007, 0.066 ID 8-25: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.668, -4.689, 0.003, 0.094 ID 9-27: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.792, -4.718, 0.020, 0.082 79.267, 0.326, 17.107, -34.6, 2.2s ID 10-28: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.726, -4.445, 0.003, 0.068 70.929, 0.461, 13.698, -30.4, 13.7s ID 11-29: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.709, -4.623, 0.041, 0.094 83.015, 0.261, 18.763, -36.6, 2.7s ID 12-30: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.747, -4.739, 0.007, 0.084 85.731, 0.212, 20.011, -38.0, 4.4s ID 13-31: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.980, -4.944, 0.001, 0.094 3.665, 0.999, 0.037, 0.0, 4.5s [best-energy-ok] ID 14-33: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.663, -4.748, 0.002, 0.085 ID 15-34: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.619, -4.763, 0.003, 0.057 ID 16-35: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.734, -4.792, 0.015, 0.073 81.359, 0.290, 18.022, -35.7, 1.8s ID 17-36: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.558, -3.983, 0.079, 0.089 ID 18-41: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.948, -4.876, 0.045, 0.087 5.875, 0.996, 0.094, -0.9, 3.6s ID 19-42: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.510, -4.674, 0.065, 0.097 ID 20-43: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.749, -4.741, 0.009, 0.067 87.838, 0.173, 21.007, -39.1, 2.7s ID 21-44: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.957, -4.739, 0.008, 0.086 21.817, 0.949, 1.296, -7.6, 3.5s ID 22-45: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.643, -4.623, 0.070, 0.077 ID 23-47: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.722, -4.738, 0.048, 0.082 83.399, 0.254, 18.937, -36.8, 6.1s ID 24-50: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.896, -4.728, 0.006, 0.087 58.973, 0.627, 9.469, -24.5, 1.7s ID 25-51: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.892, -4.730, 0.014, 0.095 70.808, 0.462, 13.651, -30.4, 1.8s ID 26-52: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.613, -4.533, 0.006, 0.094 ID 27-54: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.751, -4.730, 0.031, 0.091 76.066, 0.380, 15.754, -33.0, 2.3s ID 28-55: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.351, -4.680, 0.072, 0.083 ID 29-56: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.929, -4.730, 0.020, 0.088 50.026, 0.732, 6.814, -20.3, 1.8s ID 30-57: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.658, -4.748, 0.010, 0.095 ID 31-58: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.647, -4.630, 0.018, 0.083 ID 32-59: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.687, -4.802, 0.037, 0.057 ID 33-63: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.787, -4.762, 0.004, 0.094 82.279, 0.274, 18.432, -36.2, 1.7s ID 34-64: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.765, -4.690, 0.057, 0.061 87.965, 0.170, 21.068, -39.1, 2.9s ID 35-65: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.946, -4.877, 0.045, 0.092 10.902, 0.987, 0.324, -2.9, 3.2s ID 36-66: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.556, -4.498, 0.055, 0.077 ID 37-70: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.880, -4.734, 0.031, 0.057 68.454, 0.498, 12.758, -29.2, 1.8s ID 38-74: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.757, -4.540, 0.062, 0.085 79.800, 0.317, 17.338, -34.9, 6.9s ID 39-75: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.643, -4.739, 0.011, 0.082 ID 40-78: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.649, -4.747, 0.001, 0.092 ID 41-80: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.862, -4.822, 0.004, 0.068 73.355, 0.423, 14.651, -31.6, 2.5s ID 42-82: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.555, -4.563, 0.037, 0.073 ID 43-83: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.667, -4.747, 0.004, 0.095 ID 44-84: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.921, -4.823, 0.027, 0.077 24.693, 0.935, 1.660, -8.8, 32.0s ID 45-85: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.798, -4.782, 0.022, 0.075 64.482, 0.554, 11.321, -27.2, 20.9s ID 46-86: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.934, -4.735, 0.024, 0.090 20.170, 0.956, 1.108, -6.9, 3.4s ID 47-88: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.652, -4.658, 0.097, 0.092 ID 48-90: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.730, -4.741, 0.043, 0.095 81.072, 0.295, 17.895, -35.6, 10.6s ID 49-91: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.734, -4.776, 0.004, 0.083 84.521, 0.234, 19.450, -37.3, 3.4s ID 50-95: * 20 18 33 Pna21 5.30 4a 4a 4a 4a 4a , vol=208.2 ų 0.738, -4.698, 0.009, 0.082 84.371, 0.237, 19.381, -37.3, 10.5s Metrics: Wr=3.6646, R2=0.9986, Chi2=0.0366, score=0.0247, accepted=True, E=-4.9445, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.6646, R2=0.9986, Chi2=0.0366 Best structure saved to 0510/cifs/Match_Cu2LiO2_33.cif Accepted solution: spg=33, Wr=3.6646, R2=0.9986, Chi2=0.0366, score=0.0247, E=-4.9445, dE=0.0000, Good fit found early: spg=33, R2=0.9986, Chi2=0.0366, dE_global=0.0000. Stopping search after pair 2/27 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 09.0s 2) Structure inference: 13m 30.4s Total: 22m 39.4s Best solution: spg=33, Wr=3.6646, R2=0.9986, Chi2=0.0366, score=0.0247, E=-4.9445, dE=0.0000, Return best result in spg=33. Best inferred-SG score observed: 0.0247