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AsHoS_62
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaAsHoS
Crystal Systemorthorhombic
Input SG62
Solved SG19
R20.9987
Chi20.0273
Rwp/Wr3.5192
Statusaccepted
Valid Structures132
Candidates536
Total Time30m 38.0s
Search Details
Phase 1 SGs125
Phase 2 Pairs153
Refined Structures34
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 51-14: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.388, -4.308, 0.096, 0.075 ID 52-15: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.580, -3.434, 0.250, 0.079 ID 53-16: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.325, -5.115, 0.096, 0.073 ID 54-18: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.525, -5.713, 0.071, 0.072 ID 55-20: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.485, -5.823, 0.007, 0.084 ID 56-21: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.321, -5.116, 0.091, 0.085 ID 57-22: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.316, -5.117, 0.092, 0.085 ID 58-23: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.624, -5.339, 0.049, 0.064 ID 59-25: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.596, -5.510, 0.009, 0.153 ID 60-26: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.560, -5.538, 0.066, 0.284 ID 61-27: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.589, -5.490, 0.030, 0.346 ID 62-30: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.387, -4.309, 0.095, 0.066 ID 63-31: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.387, -4.642, 0.163, 0.090 ID 64-33: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.524, -5.706, 0.067, 0.185 ID 65-35: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.495, -5.821, 0.007, 0.087 ID 66-37: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.557, -5.558, 0.060, 0.091 ID 67-38: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.681, -5.789, 0.015, 0.171 ID 68-39: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.597, -5.213, 0.049, 0.202 ID 69-40: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.548, -4.692, 0.080, 0.184 ID 70-41: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.589, -5.537, 0.030, 0.073 ID 71-42: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.613, -5.516, 0.013, 0.138 ID 72-43: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.620, -5.341, 0.049, 0.107 ID 73-45: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.590, -5.215, 0.049, 0.081 ID 74-47: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.630, -5.533, 0.025, 0.065 ID 75-48: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.541, -5.381, 0.095, 0.263 ID 76-50: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.556, -5.558, 0.060, 0.033 ID 77-51: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.522, -4.372, 0.086, 0.094 ID 78-53: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.517, -5.716, 0.073, 0.069 ID 79-55: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.387, -4.309, 0.096, 0.075 ID 80-56: * 12 9 58 Pnnm 7.28 4g 4g 4g , vol=248.0 ų 0.594, -5.210, 0.050, 0.095 [Pair 5/153] vol=248.0 ų, spg=19, dims= 3.829 16.979 3.815: 1 WP choices. WP #1: spg=19, count=9, dof=9, n_wps=3, wyckoff=[['4a'], ['4a'], ['4a']] ID 81-1: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.232, -4.441, 0.085, 0.059 ID 82-2: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.012, 0.000, 0.082 5.520, 0.997, 0.067, -0.7, 12.4s [best-energy-ok] ID 83-3: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.015, 0.001, 0.092 3.522, 0.999, 0.027, 0.1, 5.0s [best-energy-ok] ID 84-4: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.015, 0.000, 0.085 5.502, 0.997, 0.067, -0.7, 3.8s ID 85-5: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.015, 0.000, 0.056 3.519, 0.999, 0.027, 0.1, 5.5s [best-energy-ok] ID 86-7: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.756, -5.437, 0.027, 0.089 ID 87-8: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.591, -5.376, 0.056, 0.076 ID 88-9: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.014, 0.000, 0.074 5.443, 0.997, 0.065, -0.7, 5.6s ID 89-10: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.850, -4.192, 0.146, 0.069 70.181, 0.487, 10.855, -29.5, 2.0s ID 90-11: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.015, 0.000, 0.062 5.661, 0.997, 0.071, -0.8, 3.5s ID 91-13: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.015, 0.001, 0.070 5.503, 0.997, 0.067, -0.7, 4.0s ID 92-14: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.487, -5.829, 0.008, 0.060 ID 93-15: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.550, -4.652, 0.066, 0.094 ID 94-16: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.880, -5.487, 0.004, 0.061 64.198, 0.571, 9.083, -26.6, 15.4s ID 95-17: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.974, -6.003, 0.001, 0.233 3.671, 0.999, 0.030, 0.0, 3.6s ID 96-18: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.925, -5.969, 0.001, 0.268 5.596, 0.997, 0.069, -0.8, 3.2s ID 97-19: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.014, 0.001, 0.085 3.643, 0.999, 0.029, 0.0, 3.6s ID 98-22: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.014, 0.000, 0.061 6.177, 0.996, 0.084, -1.0, 3.5s ID 99-23: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.010, 0.003, 0.094 5.443, 0.997, 0.065, -0.7, 4.3s ID 100-24: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.014, 0.001, 0.067 3.554, 0.999, 0.028, 0.1, 5.2s ID 101-25: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.569, -5.902, 0.024, 0.059 ID 102-26: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.980, -6.014, 0.000, 0.070 3.571, 0.999, 0.028, 0.1, 5.0s ID 103-27: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.631, -5.381, 0.002, 0.066 ID 104-28: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.530, -5.376, 0.057, 0.067 ID 105-29: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.015, 0.000, 0.070 5.428, 0.997, 0.065, -0.7, 4.6s ID 106-30: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.014, 0.000, 0.075 3.678, 0.999, 0.030, 0.0, 4.1s ID 107-31: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.013, 0.001, 0.062 5.643, 0.997, 0.070, -0.8, 3.5s ID 108-32: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.561, -4.572, 0.065, 0.085 ID 109-33: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.015, 0.000, 0.061 3.633, 0.999, 0.029, 0.0, 4.7s ID 110-35: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.014, 0.001, 0.084 5.664, 0.997, 0.071, -0.8, 3.9s ID 111-36: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.408, -2.150, 0.173, 0.171 ID 112-40: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.978, -6.015, 0.001, 0.073 5.432, 0.997, 0.065, -0.7, 4.1s ID 113-41: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.695, -4.441, 0.080, 0.082 ID 114-42: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.554, -4.652, 0.067, 0.082 ID 115-43: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.862, -5.488, 0.004, 0.068 68.270, 0.515, 10.272, -28.6, 3.9s ID 116-44: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.707, -5.498, 0.001, 0.092 ID 117-45: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.013, 0.001, 0.069 3.522, 0.999, 0.027, 0.1, 5.2s ID 118-48: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.978, -6.015, 0.000, 0.071 3.679, 0.999, 0.030, 0.0, 4.6s ID 119-49: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.584, -4.651, 0.065, 0.086 ID 120-51: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.014, 0.001, 0.077 3.524, 0.999, 0.027, 0.1, 5.4s ID 121-52: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.978, -6.016, 0.001, 0.068 3.666, 0.999, 0.030, 0.0, 4.3s ID 122-53: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.742, -5.435, 0.023, 0.066 ID 123-54: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.012, 0.000, 0.097 5.685, 0.997, 0.071, -0.8, 4.1s ID 124-55: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.888, -5.496, 0.001, 0.086 65.779, 0.549, 9.536, -27.4, 9.2s ID 125-56: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.462, -5.175, 0.109, 0.091 ID 126-57: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.015, 0.001, 0.079 3.655, 0.999, 0.029, 0.0, 4.8s ID 127-58: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.980, -6.009, 0.001, 0.118 5.473, 0.997, 0.066, -0.7, 14.5s ID 128-60: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.979, -6.013, 0.001, 0.077 3.542, 0.999, 0.028, 0.1, 5.4s ID 129-61: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.948, -5.972, 0.001, 0.365 3.645, 0.999, 0.029, 0.0, 3.6s ID 130-63: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.620, -5.208, 0.088, 0.096 ID 131-64: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.702, -5.356, 0.045, 0.077 ID 132-66: * 12 12 19 P212121 7.28 4a 4a 4a , vol=248.0 ų 0.883, -5.477, 0.004, 0.077 64.800, 0.563, 9.254, -26.9, 2.3s Metrics: Wr=3.5192, R2=0.9987, Chi2=0.0273, score=0.0849, accepted=True, E=-6.0150, dE=0.0007 Early stop: excellent solution found. Final refinement results: Wr=3.5192, R2=0.9987, Chi2=0.0273 Best structure saved to 0510/cifs/Match_AsHoS_19.cif Accepted solution: spg=19, Wr=3.5192, R2=0.9987, Chi2=0.0273, score=0.0849, E=-6.0150, dE=0.0007, Good fit found early: spg=19, R2=0.9987, Chi2=0.0273, dE_global=0.0007. Stopping search after pair 5/153 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 10m 17.8s 2) Structure inference: 20m 20.2s Total: 30m 38.0s Best solution: spg=19, Wr=3.5192, R2=0.9987, Chi2=0.0273, score=0.0849, E=-6.0150, dE=0.0007, Return best result in spg=19. Best inferred-SG score observed: 0.0849