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Al4CoU_189
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAl4CoU
Crystal Systemhexagonal
Input SG189
Solved SG189
R20.9988
Chi20.0502
Rwp/Wr3.3567
Statusaccepted
Valid Structures113
Candidates45
Total Time29m 56.4s
Search Details
Phase 1 SGs124
Phase 2 Pairs20
Refined Structures35
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 39-38: * 18 20 143 P3 6.86 3d 3d 3d 3d 1c 1a 1a 1c 1b 1b , vol=294.1 ų 0.561, -4.957, 0.157, 0.213 ID 40-42: * 18 20 143 P3 6.86 3d 3d 3d 3d 1c 1a 1a 1c 1b 1b , vol=294.1 ų 0.556, -5.008, 0.131, 0.095 ID 41-52: * 18 20 143 P3 6.86 3d 3d 3d 3d 1c 1a 1a 1c 1b 1b , vol=294.1 ų 0.547, -4.955, 0.158, 0.233 ID 42-53: * 18 20 143 P3 6.86 3d 3d 3d 3d 1c 1a 1a 1c 1b 1b , vol=294.1 ų 0.556, -5.073, 0.135, 0.086 ID 43-60: * 18 20 143 P3 6.86 3d 3d 3d 3d 1c 1a 1a 1c 1b 1b , vol=294.1 ų 0.557, -5.049, 0.155, 0.114 ID 44-61: * 18 20 143 P3 6.86 3d 3d 3d 3d 1c 1a 1a 1c 1b 1b , vol=294.1 ų 0.555, -5.061, 0.138, 0.371 ID 45-66: * 18 20 143 P3 6.86 3d 3d 3d 3d 1c 1a 1a 1c 1b 1b , vol=294.1 ų 0.547, -4.969, 0.147, 0.230 ID 46-67: * 18 20 143 P3 6.86 3d 3d 3d 3d 1c 1a 1a 1c 1b 1b , vol=294.1 ų 0.556, -5.074, 0.133, 0.087 ID 47-71: * 18 20 143 P3 6.86 3d 3d 3d 3d 1c 1a 1a 1c 1b 1b , vol=294.1 ų 0.552, -5.035, 0.148, 0.213 ID 48-74: * 18 20 143 P3 6.86 3d 3d 3d 3d 1c 1a 1a 1c 1b 1b , vol=294.1 ų 0.555, -5.031, 0.144, 0.467 ID 49-78: * 18 20 143 P3 6.86 3d 3d 3d 3d 1c 1a 1a 1c 1b 1b , vol=294.1 ų 0.563, -4.954, 0.159, 0.162 ID 50-86: * 18 20 143 P3 6.86 3d 3d 3d 3d 1c 1a 1a 1c 1b 1b , vol=294.1 ų 0.558, -5.054, 0.149, 0.091 ID 51-87: * 18 20 143 P3 6.86 3d 3d 3d 3d 1c 1a 1a 1c 1b 1b , vol=294.1 ų 0.556, -5.074, 0.133, 0.096 ID 52-88: * 18 20 143 P3 6.86 3d 3d 3d 3d 1c 1a 1a 1c 1b 1b , vol=294.1 ų 0.542, -4.955, 0.154, 0.170 ID 53-90: * 18 20 143 P3 6.86 3d 3d 3d 3d 1c 1a 1a 1c 1b 1b , vol=294.1 ų 0.554, -4.965, 0.172, 0.099 ID 54-91: * 18 20 143 P3 6.86 3d 3d 3d 3d 1c 1a 1a 1c 1b 1b , vol=294.1 ų 0.559, -5.047, 0.145, 0.321 ID 55-105: * 18 20 143 P3 6.86 3d 3d 3d 3d 1c 1a 1a 1c 1b 1b , vol=294.1 ų 0.554, -5.053, 0.147, 0.172 ID 56-110: * 18 20 143 P3 6.86 3d 3d 3d 3d 1c 1a 1a 1c 1b 1b , vol=294.1 ų 0.552, -5.031, 0.142, 0.240 ID 57-112: * 18 20 143 P3 6.86 3d 3d 3d 3d 1c 1a 1a 1c 1b 1b , vol=294.1 ų 0.546, -4.967, 0.148, 0.177 [Pair 5/20] vol=294.1 ų, spg=189, dims= 9.106 4.095: 4 WP choices. WP #1: spg=189, count=2, dof=6, n_wps=5, wyckoff=[['6j', '3g', '3f'], ['3g'], ['3f']] ID 58-6: * 18 8 189 P-62m 6.86 6j 3g 3f 3g 3f , vol=294.1 ų 0.671, -4.927, 0.124, 0.065 ID 59-9: * 18 8 189 P-62m 6.86 6j 3g 3f 3g 3f , vol=294.1 ų 0.506, -5.164, 0.115, 0.080 ID 60-24: * 18 8 189 P-62m 6.86 6j 3g 3f 3g 3f , vol=294.1 ų 0.511, -5.164, 0.113, 0.063 ID 61-32: * 18 8 189 P-62m 6.86 6j 3g 3f 3g 3f , vol=294.1 ų 0.674, -5.060, 0.128, 0.089 ID 62-37: * 18 8 189 P-62m 6.86 6j 3g 3f 3g 3f , vol=294.1 ų 0.490, -5.165, 0.108, 0.098 ID 63-39: * 18 8 189 P-62m 6.86 6j 3g 3f 3g 3f , vol=294.1 ų 0.583, -4.823, 0.154, 0.054 WP #2: spg=189, count=2, dof=6, n_wps=5, wyckoff=[['6j', '3g', '3f'], ['3f'], ['3g']] ID 64-3: * 18 8 189 P-62m 6.86 6j 3g 3f 3f 3g , vol=294.1 ų 0.684, -5.495, 0.092, 0.195 ID 65-6: * 18 8 189 P-62m 6.86 6j 3g 3f 3f 3g , vol=294.1 ų 0.685, -5.496, 0.091, 0.095 ID 66-9: * 18 8 189 P-62m 6.86 6j 3g 3f 3f 3g , vol=294.1 ų 0.640, -5.178, 0.175, 0.063 ID 67-13: * 18 8 189 P-62m 6.86 6j 3g 3f 3f 3g , vol=294.1 ų 0.629, -4.705, 0.094, 0.098 ID 68-19: * 18 8 189 P-62m 6.86 6j 3g 3f 3f 3g , vol=294.1 ų 0.684, -5.496, 0.092, 0.070 ID 69-22: * 18 8 189 P-62m 6.86 6j 3g 3f 3f 3g , vol=294.1 ų 0.764, -5.646, 0.082, 0.056 62.451, 0.588, 17.376, -27.6, 12.4s ID 70-30: * 18 8 189 P-62m 6.86 6j 3g 3f 3f 3g , vol=294.1 ų 0.645, -5.186, 0.098, 0.075 ID 71-32: * 18 8 189 P-62m 6.86 6j 3g 3f 3f 3g , vol=294.1 ų 0.628, -5.473, 0.121, 0.076 ID 72-37: * 18 8 189 P-62m 6.86 6j 3g 3f 3f 3g , vol=294.1 ų 0.449, -5.415, 0.096, 0.086 ID 73-38: * 18 8 189 P-62m 6.86 6j 3g 3f 3f 3g , vol=294.1 ų 0.439, -5.415, 0.093, 0.083 ID 74-39: * 18 8 189 P-62m 6.86 6j 3g 3f 3f 3g , vol=294.1 ų 0.685, -5.496, 0.090, 0.088 ID 75-51: * 18 8 189 P-62m 6.86 6j 3g 3f 3f 3g , vol=294.1 ų 0.770, -5.458, 0.127, 0.176 58.763, 0.635, 15.385, -25.6, 15.4s WP #3: spg=189, count=6, dof=5, n_wps=6, wyckoff=[['6k', '3g', '3f'], ['3f'], ['2c', '1a']] ID 76-3: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.726, -5.202, 0.070, 0.098 ID 77-5: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.729, -5.194, 0.072, 0.334 ID 78-6: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.726, -5.202, 0.070, 0.094 ID 79-9: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.754, -5.319, 0.048, 0.086 74.717, 0.411, 24.873, -34.2, 2.7s ID 80-13: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.732, -5.734, 0.025, 0.092 77.354, 0.368, 26.659, -35.7, 2.8s [best-energy-ok] ID 81-14: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.754, -5.319, 0.048, 0.069 74.729, 0.410, 24.880, -34.3, 2.8s ID 82-15: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.754, -5.319, 0.047, 0.107 74.925, 0.407, 25.011, -34.4, 2.4s ID 83-17: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.732, -5.734, 0.025, 0.092 77.503, 0.366, 26.762, -35.8, 2.6s ID 84-19: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.754, -5.117, 0.077, 0.080 ID 85-20: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.753, -5.319, 0.048, 0.079 74.754, 0.410, 24.897, -34.3, 2.6s ID 86-22: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.732, -5.734, 0.025, 0.072 77.503, 0.366, 26.762, -35.8, 2.6s ID 87-24: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.755, -5.319, 0.048, 0.070 74.633, 0.412, 24.816, -34.2, 2.5s ID 88-27: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.717, -5.000, 0.161, 0.083 ID 89-29: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.732, -5.734, 0.025, 0.074 77.504, 0.366, 26.763, -35.8, 2.6s ID 90-30: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.753, -5.319, 0.047, 0.091 74.877, 0.408, 24.979, -34.3, 2.8s ID 91-32: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.753, -5.319, 0.048, 0.078 74.670, 0.411, 24.841, -34.2, 2.3s ID 92-33: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.753, -5.319, 0.047, 0.071 74.818, 0.409, 24.940, -34.3, 2.8s ID 93-37: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.729, -5.195, 0.072, 0.326 ID 94-38: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.732, -5.733, 0.025, 0.096 77.504, 0.366, 26.763, -35.8, 2.6s ID 95-39: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.726, -5.202, 0.070, 0.094 ID 96-40: * 18 7 189 P-62m 6.86 6k 3g 3f 3f 2c 1a , vol=294.1 ų 0.754, -5.319, 0.047, 0.095 74.627, 0.412, 24.813, -34.2, 2.8s Metrics: Wr=77.3541, R2=0.3683, Chi2=26.6592, score=-35.7210, accepted=False, E=-5.7337, dE=0.0312 Final refinement results: Wr=77.3541, R2=0.3683, Chi2=26.6592 Best structure saved to 0510/cifs/Match_Al4CoU_189.cif WP #4: spg=189, count=6, dof=5, n_wps=6, wyckoff=[['6k', '3g', '3f'], ['2c', '1a'], ['3f']] ID 97-3: * 18 7 189 P-62m 6.86 6k 3g 3f 2c 1a 3f , vol=294.1 ų 0.990, -5.876, 0.006, 0.034 3.462, 0.999, 0.053, 0.1, 3.1s [best-energy-ok] ID 98-6: * 18 7 189 P-62m 6.86 6k 3g 3f 2c 1a 3f , vol=294.1 ų 0.990, -5.876, 0.007, 0.099 3.357, 0.999, 0.050, 0.1, 2.9s [best-energy-ok] ID 99-9: * 18 7 189 P-62m 6.86 6k 3g 3f 2c 1a 3f , vol=294.1 ų 0.872, -5.680, 0.032, 0.093 53.575, 0.697, 12.788, -22.9, 4.7s ID 100-13: * 18 7 189 P-62m 6.86 6k 3g 3f 2c 1a 3f , vol=294.1 ų 0.794, -4.863, 0.143, 0.093 70.699, 0.472, 22.269, -32.0, 1.8s ID 101-14: * 18 7 189 P-62m 6.86 6k 3g 3f 2c 1a 3f , vol=294.1 ų 0.732, -5.734, 0.025, 0.089 77.352, 0.368, 26.657, -35.7, 3.2s ID 102-15: * 18 7 189 P-62m 6.86 6k 3g 3f 2c 1a 3f , vol=294.1 ų 0.732, -5.734, 0.025, 0.083 77.491, 0.366, 26.754, -35.8, 2.8s ID 103-17: * 18 7 189 P-62m 6.86 6k 3g 3f 2c 1a 3f , vol=294.1 ų 0.794, -4.863, 0.143, 0.093 70.501, 0.475, 22.145, -31.9, 1.8s ID 104-19: * 18 7 189 P-62m 6.86 6k 3g 3f 2c 1a 3f , vol=294.1 ų 0.990, -5.876, 0.007, 0.087 3.357, 0.999, 0.050, 0.1, 2.8s ID 105-24: * 18 7 189 P-62m 6.86 6k 3g 3f 2c 1a 3f , vol=294.1 ų 0.735, -5.733, 0.026, 0.082 77.222, 0.370, 26.568, -35.6, 2.7s ID 106-27: * 18 7 189 P-62m 6.86 6k 3g 3f 2c 1a 3f , vol=294.1 ų 0.871, -5.680, 0.031, 0.092 53.894, 0.693, 12.941, -23.1, 11.2s ID 107-29: * 18 7 189 P-62m 6.86 6k 3g 3f 2c 1a 3f , vol=294.1 ų 0.752, -5.031, 0.128, 0.076 ID 108-30: * 18 7 189 P-62m 6.86 6k 3g 3f 2c 1a 3f , vol=294.1 ų 0.866, -5.680, 0.034, 0.092 54.982, 0.681, 13.469, -23.7, 4.3s ID 109-32: * 18 7 189 P-62m 6.86 6k 3g 3f 2c 1a 3f , vol=294.1 ų 0.868, -5.678, 0.036, 0.091 54.748, 0.684, 13.354, -23.5, 4.6s ID 110-33: * 18 7 189 P-62m 6.86 6k 3g 3f 2c 1a 3f , vol=294.1 ų 0.732, -5.734, 0.025, 0.070 77.502, 0.366, 26.761, -35.8, 2.3s ID 111-37: * 18 7 189 P-62m 6.86 6k 3g 3f 2c 1a 3f , vol=294.1 ų 0.753, -5.031, 0.129, 0.032 ID 112-38: * 18 7 189 P-62m 6.86 6k 3g 3f 2c 1a 3f , vol=294.1 ų 0.738, -4.617, 0.123, 0.083 ID 113-39: * 18 7 189 P-62m 6.86 6k 3g 3f 2c 1a 3f , vol=294.1 ų 0.990, -5.876, 0.007, 0.099 3.357, 0.999, 0.050, 0.1, 2.8s [best-energy-ok] Metrics: Wr=3.3567, R2=0.9988, Chi2=0.0502, score=0.1455, accepted=True, E=-5.8761, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=3.3567, R2=0.9988, Chi2=0.0502 Best structure saved to 0510/cifs/Match_Al4CoU_189.cif Accepted solution: spg=189, Wr=3.3567, R2=0.9988, Chi2=0.0502, score=0.1455, E=-5.8761, dE=0.0002, Good fit found early: spg=189, R2=0.9988, Chi2=0.0502, dE_global=0.0002. Stopping search after pair 5/20 and 4 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 2m 10.1s 2) Structure inference: 27m 46.3s Total: 29m 56.4s Best solution: spg=189, Wr=3.3567, R2=0.9988, Chi2=0.0502, score=0.1455, E=-5.8761, dE=0.0002, Return best result in spg=189. Best inferred-SG score observed: 0.1455