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AsLaTe_62
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAsLaTe
Crystal Systemorthorhombic
Input SG62
Solved SG19
R20.9988
Chi20.0257
Rwp/Wr3.3178
Statusaccepted
Valid Structures56
Candidates139
Total Time27m 10.9s
Search Details
Phase 1 SGs49
Phase 2 Pairs40
Refined Structures49
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
17 1 40 1385.3 0.0010 213 10 0.147 7.896 20.844 8.417 18 1 11 344.5 0.0101 120 12 0.150 7.884 4.207 13.002 53.020 19 3 59 692.1 0.0006 330 22 0.151 7.889 8.415 10.426 20 1 4 344.5 0.0101 144 12 0.164 7.884 4.207 13.002 53.020 21 6 57 692.1 0.0007 474 17 0.171 10.426 7.889 8.415 22 3 64 1385.3 0.0010 315 10 0.179 8.417 20.844 7.896 23 3 54 693.3 0.0028 237 13 0.186 7.897 4.208 20.863 24 1 33 693.3 0.0039 186 15 0.201 20.863 7.897 4.208 25 1 19 693.3 0.0027 186 25 0.219 20.863 4.208 7.897 26 3 63 1385.3 0.0010 543 10 0.235 8.417 20.844 7.896 27 4 10 344.5 0.0101 420 12 0.280 7.884 4.207 13.002 53.020 28 6 57 693.3 0.0028 522 17 0.312 4.208 20.863 7.897 29 5 62 1038.7 0.0010 654 27 0.357 7.889 12.628 10.426 30 6 57 693.3 0.0039 594 15 0.359 7.897 20.863 4.208 31 3 59 693.3 0.0039 480 21 0.378 7.897 4.208 20.863 32 3 59 693.3 0.0039 525 21 0.396 4.208 7.897 20.863 33 6 62 1385.3 0.0010 1602 10 0.404 7.896 8.417 20.844 34 6 62 1385.3 0.0010 1602 10 0.404 20.844 8.417 7.896 35 6 62 1385.3 0.0010 1638 10 0.409 20.844 7.896 8.417 36 10 62 693.3 0.0039 1251 15 0.521 20.863 4.208 7.897 37 10 6 344.5 0.0101 2112 12 0.628 7.884 4.207 13.002 53.020 38 5 62 1009.8 0.0216 720 16 0.972 5.976 10.766 15.693 39 3 59 1336.5 0.0226 450 22 1.048 24.782 6.494 8.305 40 3 59 1336.5 0.0226 936 22 1.511 6.494 24.782 8.305 [Pair 1/40] vol=346.2 ų, spg=19, dims= 4.207 7.894 10.423: 1 WP choices. WP #1: spg=19, count=9, dof=9, n_wps=3, wyckoff=[['4a'], ['4a'], ['4a']] ID 1-1: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.710, -5.108, 0.040, 0.080 86.356, 0.216, 17.387, -37.7, 23.3s [best-energy-ok] ID 2-2: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.989, -5.550, 0.002, 0.073 3.508, 0.999, 0.029, 0.1, 7.2s [best-energy-ok] ID 3-3: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.829, -5.192, 0.018, 0.083 77.597, 0.367, 14.039, -33.3, 3.1s ID 4-4: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.795, -5.298, 0.000, 0.096 76.339, 0.387, 13.588, -32.7, 3.5s ID 5-5: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.867, -5.343, 0.001, 0.084 63.311, 0.579, 9.346, -26.3, 13.9s ID 6-6: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.800, -5.308, 0.003, 0.072 73.861, 0.426, 12.720, -31.4, 18.2s ID 7-7: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.800, -5.309, 0.004, 0.062 74.171, 0.422, 12.827, -31.6, 17.2s ID 8-8: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.777, -5.253, 0.015, 0.072 91.198, 0.126, 19.392, -40.2, 13.1s ID 9-9: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.768, -5.307, 0.004, 0.050 76.455, 0.385, 13.629, -32.7, 5.9s ID 10-10: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.990, -5.550, 0.001, 0.055 3.563, 0.999, 0.030, 0.1, 6.1s ID 11-11: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.990, -5.549, 0.001, 0.074 3.344, 0.999, 0.026, 0.2, 6.8s [best-energy-ok] ID 12-12: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.687, -5.189, 0.010, 0.083 ID 13-13: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.759, -5.306, 0.004, 0.070 78.187, 0.357, 14.253, -33.6, 13.2s ID 14-14: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.810, -5.341, 0.000, 0.083 76.477, 0.385, 13.637, -32.7, 9.8s ID 15-15: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.668, -4.842, 0.068, 0.092 ID 16-16: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.806, -5.309, 0.004, 0.097 73.233, 0.436, 12.504, -31.1, 20.3s ID 17-17: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.989, -5.549, 0.001, 0.091 3.515, 0.999, 0.029, 0.1, 6.5s ID 18-18: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.805, -5.295, 0.005, 0.079 73.943, 0.425, 12.748, -31.5, 3.4s ID 19-19: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.696, -5.067, 0.040, 0.052 ID 20-20: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.740, -5.180, 0.013, 0.081 89.217, 0.163, 18.558, -39.2, 12.9s ID 21-22: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.800, -5.308, 0.003, 0.076 73.927, 0.425, 12.742, -31.5, 27.5s ID 22-23: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.776, -5.314, 0.007, 0.074 88.023, 0.185, 18.065, -38.5, 8.9s ID 23-24: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.772, -5.304, 0.003, 0.070 77.270, 0.372, 13.921, -33.1, 2.8s ID 24-25: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.700, -5.251, 0.043, 0.083 89.458, 0.159, 18.659, -39.3, 6.7s ID 25-26: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.779, -5.314, 0.008, 0.051 87.582, 0.194, 17.884, -38.3, 15.5s ID 26-27: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.778, -5.314, 0.007, 0.082 87.609, 0.193, 17.896, -38.3, 11.2s ID 27-28: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.809, -5.340, 0.001, 0.089 77.052, 0.376, 13.842, -33.0, 13.4s ID 28-29: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.989, -5.550, 0.002, 0.062 3.348, 0.999, 0.026, 0.2, 7.8s ID 29-30: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.989, -5.549, 0.002, 0.086 3.512, 0.999, 0.029, 0.1, 6.5s ID 30-31: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.990, -5.548, 0.002, 0.127 4.589, 0.998, 0.049, -0.3, 5.9s ID 31-32: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.990, -5.549, 0.001, 0.074 3.346, 0.999, 0.026, 0.2, 7.5s ID 32-33: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.814, -5.341, 0.001, 0.082 75.776, 0.396, 13.388, -32.4, 8.9s ID 33-34: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.466, -4.336, 0.113, 0.099 Refinement failed; continuing search without refined metrics. ID 34-35: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.875, -5.291, 0.036, 0.050 [refine-failed] ID 35-36: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.811, -5.166, 0.004, 0.079 78.079, 0.359, 14.214, -33.5, 32.5s ID 36-37: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.758, -5.306, 0.005, 0.067 77.195, 0.374, 13.894, -33.1, 4.5s ID 37-38: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.847, -5.254, 0.031, 0.227 84.943, 0.241, 16.823, -37.0, 2.3s ID 38-39: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.755, -5.277, 0.015, 0.081 84.378, 0.252, 16.600, -36.7, 2.2s ID 39-42: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.623, 18.093, 0.052, 0.232 ID 40-43: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.818, -5.342, 0.001, 0.052 74.880, 0.411, 13.073, -32.0, 9.9s ID 41-44: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.733, -5.282, 0.023, 0.089 86.884, 0.206, 17.601, -38.0, 3.3s ID 42-45: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.838, -5.342, 0.001, 0.075 70.966, 0.471, 11.742, -30.0, 16.1s ID 43-48: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.825, -5.193, 0.012, 0.091 79.777, 0.331, 14.839, -34.4, 4.0s ID 44-50: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.695, -5.179, 0.030, 0.051 ID 45-52: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.806, -5.340, 0.001, 0.076 77.387, 0.370, 13.963, -33.2, 8.4s ID 46-53: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.827, -5.342, 0.000, 0.058 73.473, 0.432, 12.586, -31.3, 14.6s ID 47-54: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.785, -5.303, 0.003, 0.055 75.356, 0.403, 13.240, -32.2, 3.2s ID 48-55: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.807, -5.334, 0.011, 0.089 76.813, 0.380, 13.757, -32.9, 3.9s ID 49-56: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.761, -5.095, 0.035, 0.087 88.094, 0.184, 18.094, -38.6, 25.1s ID 50-57: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.806, -5.309, 0.004, 0.070 73.533, 0.432, 12.607, -31.3, 19.6s ID 51-58: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.752, -5.280, 0.024, 0.055 86.091, 0.221, 17.281, -37.6, 2.4s ID 52-59: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.776, -5.253, 0.015, 0.086 91.381, 0.122, 19.470, -40.3, 15.3s ID 53-60: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.795, -5.307, 0.003, 0.089 74.344, 0.419, 12.887, -31.7, 28.1s ID 54-61: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.990, -5.550, 0.001, 0.071 3.318, 0.999, 0.026, 0.2, 5.5s [best-energy-ok] ID 55-62: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.754, -5.277, 0.018, 0.078 84.414, 0.251, 16.614, -36.7, 3.4s ID 56-63: * 12 12 19 P212121 6.55 4a 4a 4a , vol=346.2 ų 0.990, -5.550, 0.001, 0.062 3.344, 0.999, 0.026, 0.2, 7.0s Metrics: Wr=3.3178, R2=0.9988, Chi2=0.0257, score=0.1660, accepted=True, E=-5.5501, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.3178, R2=0.9988, Chi2=0.0257 Best structure saved to 0510/cifs/Match_AsLaTe_19.cif Accepted solution: spg=19, Wr=3.3178, R2=0.9988, Chi2=0.0257, score=0.1660, E=-5.5501, dE=0.0000, Good fit found early: spg=19, R2=0.9988, Chi2=0.0257, dE_global=0.0000. Stopping search after pair 1/40 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 53.2s 2) Structure inference: 16m 17.7s Total: 27m 10.9s Best solution: spg=19, Wr=3.3178, R2=0.9988, Chi2=0.0257, score=0.1660, E=-5.5501, dE=0.0000, Return best result in spg=19. Best inferred-SG score observed: 0.1660