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AsEuPt_109
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAsEuPt
Crystal Systemtetragonal
Input SG109
Solved SG109
R20.9986
Chi20.0188
Rwp/Wr3.7045
Statusaccepted
Valid Structures103
Candidates938
Total Time41m 06.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs275
Refined Structures23
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 25-35: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.350, -7.800, 0.007, 0.063 ID 26-37: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.523, -7.521, 0.019, 0.078 ID 27-38: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.536, -7.654, 0.029, 0.090 ID 28-39: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.402, -6.791, 0.165, 0.080 ID 29-40: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.456, -2.561, 0.004, 0.347 ID 30-42: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.329, -7.803, 0.005, 0.079 ID 31-44: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.488, -7.522, 0.013, 0.085 ID 32-45: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.470, -7.582, 0.066, 0.085 ID 33-46: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.502, -7.692, 0.028, 0.097 ID 34-49: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.501, -7.519, 0.012, 0.087 ID 35-50: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.484, -7.213, 0.108, 0.077 ID 36-51: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.546, -7.653, 0.029, 0.082 ID 37-52: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.403, -6.790, 0.165, 0.077 ID 38-53: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.485, -7.521, 0.015, 0.095 ID 39-54: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.408, -3.157, 0.038, 0.291 [Pair 5/275] vol=273.3 ų, spg=58, dims= 15.135 4.250 4.248: 1 WP choices. WP #1: spg=58, count=2, dof=6, n_wps=3, wyckoff=[['4g'], ['4g'], ['4g']] ID 40-2: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.337, -7.801, 0.006, 0.087 ID 41-4: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.495, -7.522, 0.014, 0.087 ID 42-5: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.493, -2.958, 0.022, 0.314 ID 43-7: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.348, -7.800, 0.005, 0.116 ID 44-8: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.342, -3.597, 0.012, 0.186 ID 45-12: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.319, -7.576, 0.003, 0.092 ID 46-15: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.518, -2.762, 0.007, 0.249 ID 47-18: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.645, -7.049, 0.109, 0.058 ID 48-20: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.536, -7.518, 0.021, 0.080 ID 49-22: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.484, -2.961, 0.015, 0.167 ID 50-23: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.428, -7.770, 0.028, 0.084 ID 51-24: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.470, -7.798, 0.066, 0.058 ID 52-26: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.546, -7.652, 0.030, 0.084 ID 53-27: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.532, -7.519, 0.020, 0.093 ID 54-30: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.481, -7.522, 0.012, 0.042 ID 55-31: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.545, -7.654, 0.029, 0.055 ID 56-32: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.520, -7.520, 0.017, 0.082 ID 57-33: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.591, -7.148, 0.123, 0.086 ID 58-35: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.534, -5.989, 0.260, 0.083 ID 59-37: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.498, -7.521, 0.014, 0.096 ID 60-39: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.669, -7.648, 0.060, 0.034 ID 61-41: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.335, -7.682, 0.015, 0.094 ID 62-42: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.328, -7.803, 0.008, 0.080 ID 63-43: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.435, -7.766, 0.027, 0.097 ID 64-44: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.668, -7.155, 0.113, 0.082 ID 65-45: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.663, -7.648, 0.060, 0.082 ID 66-47: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.339, -7.683, 0.014, 0.072 ID 67-48: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.540, -7.654, 0.029, 0.081 ID 68-49: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.645, -7.052, 0.139, 0.067 ID 69-50: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.548, -7.654, 0.029, 0.057 ID 70-51: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.328, -7.803, 0.008, 0.077 ID 71-52: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.342, -7.801, 0.007, 0.089 ID 72-53: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.639, -7.053, 0.137, 0.098 ID 73-55: * 12 9 58 Pnnm 10.26 4g 4g 4g , vol=273.3 ų 0.507, -7.521, 0.017, 0.090 [Pair 6/275] vol=273.2 ų, spg=109, dims= 4.248 15.139: 1 WP choices. WP #1: spg=109, count=50, dof=3, n_wps=3, wyckoff=[['4a'], ['4a'], ['4a']] ID 74-2: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.975, -6.634, 0.084, 0.087 14.586, 0.978, 0.291, -4.4, 2.5s ID 75-3: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.555, -6.526, 0.250, 0.087 ID 76-7: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.833, -6.627, 0.128, 0.067 56.798, 0.669, 4.415, -22.6, 2.2s ID 77-10: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.750, -6.212, 0.238, 0.098 ID 78-13: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.987, -8.086, 0.001, 0.040 3.705, 0.999, 0.019, 0.0, 2.4s [best-energy-ok] ID 79-15: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.555, -6.526, 0.250, 0.093 ID 80-18: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.986, -8.084, 0.000, 0.099 3.705, 0.999, 0.019, 0.0, 2.4s ID 81-19: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.860, -6.520, 0.122, 0.065 18.078, 0.966, 0.447, -5.9, 19.7s ID 82-20: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.786, -6.552, 0.164, 0.091 62.428, 0.600, 5.334, -25.1, 6.5s ID 83-21: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.976, -6.634, 0.083, 0.070 14.686, 0.978, 0.295, -4.5, 2.2s ID 84-22: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.536, -5.615, 0.285, 0.053 ID 85-24: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.755, -6.212, 0.240, 0.091 ID 86-25: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.782, -6.552, 0.167, 0.078 57.749, 0.658, 4.564, -23.0, 23.9s ID 87-27: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.782, -6.552, 0.167, 0.078 63.000, 0.593, 5.432, -25.4, 6.7s ID 88-28: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.975, -6.634, 0.084, 0.099 14.586, 0.978, 0.291, -4.4, 2.5s ID 89-29: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.833, -6.627, 0.128, 0.067 56.798, 0.669, 4.415, -22.6, 2.2s ID 90-30: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.987, -8.085, 0.001, 0.063 3.705, 0.999, 0.019, 0.0, 2.5s ID 91-31: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.555, -6.526, 0.250, 0.093 ID 92-32: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.986, -8.085, 0.001, 0.059 4.306, 0.998, 0.025, -0.2, 3.0s ID 93-33: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.535, -5.615, 0.286, 0.012 ID 94-35: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.758, -6.212, 0.239, 0.073 ID 95-36: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.755, -6.212, 0.237, 0.092 ID 96-37: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.556, -6.526, 0.252, 0.081 ID 97-38: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.987, -8.086, 0.001, 0.063 4.314, 0.998, 0.025, -0.2, 2.7s ID 98-39: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.986, -8.085, 0.000, 0.093 4.306, 0.998, 0.025, -0.2, 3.0s ID 99-40: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.843, -6.627, 0.124, 0.122 58.838, 0.645, 4.738, -23.5, 1.4s ID 100-41: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.858, -6.520, 0.123, 0.089 17.780, 0.968, 0.433, -5.7, 17.3s ID 101-42: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.786, -6.552, 0.164, 0.091 57.119, 0.665, 4.465, -22.7, 22.3s ID 102-43: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.986, -8.086, 0.001, 0.037 3.800, 0.999, 0.020, -0.0, 2.5s ID 103-45: * 12 5 109 I41md 10.26 4a 4a 4a , vol=273.2 ų 0.986, -8.085, 0.001, 0.093 4.305, 0.998, 0.025, -0.2, 2.8s Metrics: Wr=3.7045, R2=0.9986, Chi2=0.0188, score=0.0123, accepted=True, E=-8.0857, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.7045, R2=0.9986, Chi2=0.0188 Best structure saved to 0510/cifs/Match_AsEuPt_109.cif Accepted solution: spg=109, Wr=3.7045, R2=0.9986, Chi2=0.0188, score=0.0123, E=-8.0857, dE=0.0000, Good fit found early: spg=109, R2=0.9986, Chi2=0.0188, dE_global=0.0000. Stopping search after pair 6/275 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 09.6s 2) Structure inference: 30m 57.2s Total: 41m 06.8s Best solution: spg=109, Wr=3.7045, R2=0.9986, Chi2=0.0188, score=0.0123, E=-8.0857, dE=0.0000, Return best result in spg=109. Best inferred-SG score observed: 0.0123