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CuErP2_62
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCuErP2
Crystal Systemorthorhombic
Input SG62
Solved SG31
R20.9975
Chi20.0259
Rwp/Wr4.886
Statusaccepted
Valid Structures79
Candidates259
Total Time20m 53.3s
Search Details
Phase 1 SGs105
Phase 2 Pairs83
Refined Structures16
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 1-2: * 8 7 17 P2221 7.28 2a 2c 2d 2b , vol=133.5 ų 0.502, -5.262, 0.040, 0.368 ID 2-3: * 8 7 17 P2221 7.28 2a 2c 2d 2b , vol=133.5 ų 0.495, -5.386, 0.071, 0.130 ID 3-6: * 8 7 17 P2221 7.28 2a 2c 2d 2b , vol=133.5 ų 0.573, -5.442, 0.061, 0.190 ID 4-7: * 8 7 17 P2221 7.28 2a 2c 2d 2b , vol=133.5 ų 0.300, -1.552, 0.014, 0.022 ID 5-8: * 8 7 17 P2221 7.28 2a 2c 2d 2b , vol=133.5 ų 0.743, -4.843, 0.191, 0.088 ID 6-9: * 8 7 17 P2221 7.28 2a 2c 2d 2b , vol=133.5 ų 0.770, -4.500, 0.170, 0.098 ID 7-10: * 8 7 17 P2221 7.28 2a 2c 2d 2b , vol=133.5 ų 0.479, -4.440, 0.226, 0.043 ID 8-11: * 8 7 17 P2221 7.28 2a 2c 2d 2b , vol=133.5 ų 0.746, -4.842, 0.191, 0.072 ID 9-12: * 8 7 17 P2221 7.28 2a 2c 2d 2b , vol=133.5 ų 0.737, -4.842, 0.191, 0.077 ID 10-13: * 8 7 17 P2221 7.28 2a 2c 2d 2b , vol=133.5 ų 0.579, -5.204, 0.035, 0.093 ID 11-14: * 8 7 17 P2221 7.28 2a 2c 2d 2b , vol=133.5 ų 0.478, -4.440, 0.226, 0.096 ID 12-15: * 8 7 17 P2221 7.28 2a 2c 2d 2b , vol=133.5 ų 0.743, -4.843, 0.191, 0.080 ID 13-18: * 8 7 17 P2221 7.28 2a 2c 2d 2b , vol=133.5 ų 0.498, -5.267, 0.037, 0.060 ID 14-19: * 8 7 17 P2221 7.28 2a 2c 2d 2b , vol=133.5 ų 0.773, -4.500, 0.169, 0.084 ID 15-22: * 8 7 17 P2221 7.28 2a 2c 2d 2b , vol=133.5 ų 0.529, -3.765, 0.242, 0.084 ID 16-23: * 8 7 17 P2221 7.28 2a 2c 2d 2b , vol=133.5 ų 0.726, -4.502, 0.171, 0.079 ID 17-24: * 8 7 17 P2221 7.28 2a 2c 2d 2b , vol=133.5 ų 0.569, -5.386, 0.073, 0.073 [Pair 2/83] vol=133.5 ų, spg=18, dims= 3.700 3.733 9.668: 1 WP choices. WP #1: spg=18, count=1, dof=5, n_wps=3, wyckoff=[['2b'], ['2a'], ['4c']] ID 18-2: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.885, -5.071, 0.030, 0.098 16.516, 0.972, 0.296, -5.2, 39.9s ID 19-3: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.502, -4.341, 0.176, 0.065 ID 20-4: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.702, -4.312, 0.135, 0.090 ID 21-5: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.448, -5.021, 0.080, 0.086 ID 22-7: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.580, -3.852, 0.253, 0.041 ID 23-8: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.791, -4.297, 0.143, 0.092 76.756, 0.391, 6.392, -31.4, 1.2s ID 24-9: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.448, -5.021, 0.081, 0.054 ID 25-11: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.579, -3.921, 0.243, 0.099 ID 26-12: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.708, -4.254, 0.059, 0.097 ID 27-13: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.786, -4.297, 0.149, 0.076 77.313, 0.382, 6.485, -31.6, 1.2s ID 28-15: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.484, -4.818, 0.085, 0.045 ID 29-16: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.504, -4.411, 0.167, 0.083 ID 30-18: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.453, -5.014, 0.080, 0.481 ID 31-19: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.502, -4.411, 0.166, 0.100 ID 32-20: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.706, -4.300, 0.139, 0.093 ID 33-22: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.622, -3.536, 0.277, 0.093 ID 34-25: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.449, -5.021, 0.080, 0.118 ID 35-26: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.506, -4.411, 0.169, 0.058 ID 36-27: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.788, -4.297, 0.146, 0.064 77.805, 0.374, 6.568, -31.9, 1.5s ID 37-28: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.733, -3.511, 0.140, 0.037 ID 38-29: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.890, -5.071, 0.029, 0.086 16.327, 0.972, 0.289, -5.1, 37.4s ID 39-30: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.454, -5.019, 0.082, 0.078 ID 40-32: * 8 8 18 P21212 7.28 2b 2a 4c , vol=133.5 ų 0.888, -5.070, 0.029, 0.097 16.447, 0.972, 0.293, -5.2, 31.6s [Pair 3/83] vol=133.5 ų, spg=31, dims= 3.700 9.668 3.733: 1 WP choices. WP #1: spg=31, count=16, dof=8, n_wps=4, wyckoff=[['2a'], ['2a'], ['2a', '2a']] ID 41-1: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.618, -5.304, 0.060, 0.099 ID 42-3: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.982, -5.732, 0.004, 0.065 4.957, 0.997, 0.027, -0.5, 2.4s [best-energy-ok] ID 43-4: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.800, -4.761, 0.091, 0.077 67.361, 0.531, 4.923, -27.1, 26.8s ID 44-5: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.564, -5.397, 0.009, 0.068 ID 45-6: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.587, -5.421, 0.015, 0.214 ID 46-7: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.607, -5.486, 0.029, 0.089 ID 47-8: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.634, -5.305, 0.057, 0.075 ID 48-11: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.528, -4.879, 0.091, 0.078 ID 49-12: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.983, -5.732, 0.004, 0.077 4.911, 0.998, 0.026, -0.5, 2.9s [best-energy-ok] ID 50-14: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.609, -5.480, 0.033, 0.091 ID 51-15: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.790, -5.599, 0.023, 0.093 62.324, 0.598, 4.214, -24.9, 8.2s ID 52-16: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.721, -5.597, 0.028, 0.095 69.496, 0.501, 5.240, -28.1, 9.5s ID 53-18: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.546, -4.761, 0.072, 0.068 ID 54-19: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.577, -4.815, 0.100, 0.085 ID 55-20: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.400, -5.480, 0.073, 0.069 ID 56-21: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.531, -5.171, 0.054, 0.073 ID 57-23: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.692, -5.179, 0.052, 0.078 ID 58-24: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.546, -5.405, 0.069, 0.070 ID 59-25: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.606, -5.286, 0.145, 0.063 ID 60-27: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.567, -5.078, 0.035, 0.078 ID 61-28: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.703, -5.261, 0.050, 0.066 81.400, 0.315, 7.189, -33.5, 5.8s ID 62-29: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.457, -5.524, 0.048, 0.077 ID 63-30: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.400, -5.471, 0.065, 0.043 ID 64-31: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.687, -5.309, 0.050, 0.069 ID 65-32: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.791, -5.598, 0.026, 0.078 61.923, 0.604, 4.160, -24.7, 8.1s ID 66-34: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.568, -4.814, 0.102, 0.080 ID 67-35: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.691, -5.180, 0.051, 0.074 ID 68-36: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.622, -4.827, 0.083, 0.098 ID 69-37: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.560, -5.077, 0.033, 0.122 ID 70-38: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.642, -4.881, 0.102, 0.092 ID 71-39: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.462, -5.525, 0.047, 0.068 ID 72-41: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.659, -4.710, 0.041, 0.087 ID 73-42: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.783, -5.599, 0.024, 0.073 62.977, 0.590, 4.303, -25.2, 8.4s ID 74-43: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.984, -5.732, 0.004, 0.092 4.886, 0.998, 0.026, -0.5, 2.9s [best-energy-ok] ID 75-44: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.605, -5.286, 0.146, 0.075 ID 76-45: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.982, -5.731, 0.004, 0.067 4.888, 0.998, 0.026, -0.5, 3.3s ID 77-46: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.568, -5.079, 0.036, 0.089 ID 78-47: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.555, -5.397, 0.004, 0.075 ID 79-48: * 8 11 31 Pmn21 7.28 2a 2a 2a 2a , vol=133.5 ų 0.569, -5.079, 0.035, 0.086 Metrics: Wr=4.8860, R2=0.9975, Chi2=0.0259, score=-0.4633, accepted=True, E=-5.7320, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=4.8860, R2=0.9975, Chi2=0.0259 Best structure saved to 0510/cifs/Match_CuErP2_31.cif Accepted solution: spg=31, Wr=4.8860, R2=0.9975, Chi2=0.0259, score=-0.4633, E=-5.7320, dE=0.0002, Good fit found early: spg=31, R2=0.9975, Chi2=0.0259, dE_global=0.0002. Stopping search after pair 3/83 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 11.9s 2) Structure inference: 11m 41.4s Total: 20m 53.3s Best solution: spg=31, Wr=4.8860, R2=0.9975, Chi2=0.0259, score=-0.4633, E=-5.7320, dE=0.0002, Return best result in spg=31. Best inferred-SG score observed: -0.4633