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BCoW_62
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBCoW
Crystal Systemorthorhombic
Input SG62
Solved SG33
R20.9989
Chi20.0192
Rwp/Wr3.2868
Statusaccepted
Valid Structures64
Candidates318
Total Time28m 15.8s
Search Details
Phase 1 SGs152
Phase 2 Pairs86
Refined Structures55
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
84 6 62 529.6 0.0831 1008 14 3.086 5.748 8.221 11.208 85 6 62 529.6 0.0831 1116 14 3.247 8.221 5.748 11.208 86 6 62 529.6 0.0831 1116 14 3.247 11.208 5.748 8.221 [Pair 1/86] vol=124.4 ų, spg=58, dims= 5.747 6.635 3.262: 1 WP choices. WP #1: spg=58, count=2, dof=6, n_wps=3, wyckoff=[['4g'], ['4g'], ['4g']] ID 1-2: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.901, -9.089, 0.076, 0.075 79.631, 0.345, 11.267, -33.6, 9.1s [best-energy-ok] ID 2-3: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.777, -9.029, 0.136, 0.092 73.104, 0.448, 9.496, -30.5, 11.0s [best-energy-ok] ID 3-7: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.452, -6.188, 0.202, 0.074 ID 4-9: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.778, -9.029, 0.136, 0.068 73.053, 0.449, 9.483, -30.4, 9.7s [best-energy-ok] ID 5-11: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.896, -9.064, 0.113, 0.094 79.150, 0.353, 11.131, -33.4, 1.2s ID 6-13: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.898, -9.065, 0.108, 0.092 79.049, 0.354, 11.103, -33.3, 1.2s ID 7-15: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.896, -9.064, 0.113, 0.084 79.209, 0.352, 11.148, -33.4, 1.6s ID 8-18: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.903, -9.089, 0.078, 0.069 79.575, 0.346, 11.251, -33.6, 1.3s ID 9-19: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.897, -9.066, 0.100, 0.086 79.283, 0.351, 11.169, -33.4, 1.1s ID 10-20: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.777, -9.029, 0.136, 0.094 73.056, 0.449, 9.483, -30.4, 10.5s ID 11-22: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.901, -9.089, 0.076, 0.075 79.631, 0.345, 11.267, -33.6, 1.0s ID 12-23: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.777, -9.030, 0.136, 0.048 73.156, 0.447, 9.509, -30.5, 10.7s ID 13-24: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.778, -9.030, 0.136, 0.044 73.025, 0.449, 9.475, -30.4, 10.5s [best-energy-ok] ID 14-25: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.779, -9.030, 0.136, 0.090 72.736, 0.453, 9.400, -30.3, 11.4s [best-energy-ok] ID 15-26: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.780, -9.030, 0.136, 0.078 73.092, 0.448, 9.493, -30.5, 9.9s ID 16-27: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.902, -9.088, 0.076, 0.089 79.613, 0.345, 11.262, -33.6, 2.3s ID 17-30: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.896, -9.064, 0.114, 0.091 79.150, 0.353, 11.131, -33.4, 1.2s ID 18-31: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.787, -9.023, 0.138, 0.350 71.773, 0.468, 9.153, -29.8, 9.5s [best-energy-ok] ID 19-32: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.778, -9.029, 0.137, 0.081 72.939, 0.450, 9.453, -30.4, 9.8s Metrics: Wr=71.7734, R2=0.4678, Chi2=9.1532, score=-29.8382, accepted=False, E=-9.0226, dE=0.0662 Final refinement results: Wr=71.7734, R2=0.4678, Chi2=9.1532 Best structure saved to 0510/cifs/Match_BCoW_58.cif [Pair 2/86] vol=124.4 ų, spg=58, dims= 6.635 5.747 3.262: 1 WP choices. WP #1: spg=58, count=2, dof=6, n_wps=3, wyckoff=[['4g'], ['4g'], ['4g']] ID 20-4: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.777, -9.028, 0.138, 0.076 72.925, 0.451, 9.449, -30.4, 12.1s [best-energy-ok] ID 21-6: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.898, -9.065, 0.108, 0.092 79.049, 0.354, 11.103, -33.3, 1.3s ID 22-12: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.902, -9.087, 0.076, 0.096 79.513, 0.347, 11.234, -33.5, 1.1s ID 23-14: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.777, -9.029, 0.137, 0.068 73.225, 0.446, 9.527, -30.5, 11.9s ID 24-15: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.782, -9.027, 0.138, 0.084 72.720, 0.454, 9.396, -30.3, 9.6s [best-energy-ok] ID 25-18: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.781, -9.029, 0.136, 0.085 72.548, 0.456, 9.352, -30.2, 11.2s [best-energy-ok] ID 26-19: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.777, -9.029, 0.136, 0.081 73.031, 0.449, 9.477, -30.4, 10.6s ID 27-20: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.897, -9.064, 0.111, 0.068 79.145, 0.353, 11.130, -33.4, 1.2s ID 28-22: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.777, -9.030, 0.136, 0.083 73.360, 0.444, 9.562, -30.6, 10.8s ID 29-23: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.648, -6.546, 0.132, 0.252 ID 30-24: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.902, -9.087, 0.076, 0.097 79.574, 0.346, 11.251, -33.6, 1.1s ID 31-27: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.778, -9.029, 0.136, 0.065 73.059, 0.449, 9.484, -30.4, 9.8s ID 32-30: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.898, -9.065, 0.108, 0.092 79.049, 0.354, 11.103, -33.3, 1.3s ID 33-31: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.903, -9.086, 0.077, 0.129 79.762, 0.343, 11.304, -33.7, 8.9s ID 34-32: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.643, -6.705, 0.210, 0.089 ID 35-33: * 12 9 58 Pnnm 13.54 4g 4g 4g , vol=124.4 ų 0.903, -9.086, 0.077, 0.169 79.797, 0.342, 11.314, -33.7, 1.0s Metrics: Wr=72.5482, R2=0.4563, Chi2=9.3519, score=-30.2052, accepted=False, E=-9.0291, dE=0.0596 Final refinement results: Wr=72.5482, R2=0.4563, Chi2=9.3519 Best structure saved to 0510/cifs/Match_BCoW_58.cif [Pair 3/86] vol=124.4 ų, spg=33, dims= 5.747 6.635 3.262: 1 WP choices. WP #1: spg=33, count=8, dof=9, n_wps=3, wyckoff=[['4a'], ['4a'], ['4a']] ID 36-2: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.991, -9.346, 0.011, 0.063 7.851, 0.994, 0.110, -1.7, 2.1s [best-energy-ok] ID 37-4: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.880, -8.659, 0.261, 0.077 74.572, 0.426, 9.881, -31.2, 1.7s ID 38-6: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.627, -8.908, 0.206, 0.086 ID 39-7: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.991, -9.346, 0.011, 0.062 3.290, 0.999, 0.019, 0.2, 2.8s [best-energy-ok] ID 40-8: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.631, -8.908, 0.204, 0.087 ID 41-10: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.991, -9.345, 0.011, 0.068 3.314, 0.999, 0.020, 0.2, 7.5s ID 42-11: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.716, -9.073, 0.148, 0.099 68.549, 0.515, 8.349, -28.3, 3.4s ID 43-12: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.991, -9.346, 0.013, 0.063 31.069, 0.900, 1.715, -11.4, 2.0s ID 44-14: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.991, -9.346, 0.012, 0.068 3.287, 0.999, 0.019, 0.2, 2.6s [best-energy-ok] ID 45-15: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.714, -9.074, 0.152, 0.081 68.188, 0.520, 8.262, -28.1, 2.2s ID 46-16: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.632, -8.908, 0.204, 0.084 ID 47-17: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.882, -8.659, 0.266, 0.075 74.173, 0.432, 9.775, -31.0, 1.5s ID 48-19: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.991, -9.345, 0.010, 0.079 51.203, 0.729, 4.658, -20.3, 2.2s ID 49-20: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.991, -9.346, 0.011, 0.060 3.289, 0.999, 0.019, 0.2, 2.6s ID 50-21: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.991, -9.346, 0.013, 0.078 3.335, 0.999, 0.020, 0.2, 2.4s ID 51-22: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.991, -9.346, 0.012, 0.072 28.085, 0.919, 1.401, -10.1, 2.1s ID 52-23: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.991, -9.346, 0.011, 0.073 3.327, 0.999, 0.020, 0.2, 5.5s ID 53-24: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.991, -9.345, 0.011, 0.074 3.306, 0.999, 0.019, 0.2, 2.8s ID 54-25: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.629, -8.909, 0.205, 0.081 ID 55-26: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.991, -9.345, 0.012, 0.074 3.351, 0.999, 0.020, 0.2, 2.2s ID 56-30: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.715, -9.074, 0.150, 0.086 68.243, 0.519, 8.275, -28.2, 2.1s ID 57-31: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.991, -9.345, 0.012, 0.072 10.913, 0.988, 0.212, -2.9, 2.2s ID 58-32: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.628, -8.908, 0.205, 0.096 ID 59-33: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.991, -9.346, 0.011, 0.093 6.248, 0.996, 0.069, -1.0, 2.4s ID 60-35: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.991, -9.345, 0.011, 0.082 3.371, 0.999, 0.020, 0.1, 2.4s ID 61-37: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.991, -9.345, 0.011, 0.065 3.290, 0.999, 0.019, 0.2, 2.8s ID 62-40: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.879, -8.660, 0.267, 0.071 74.821, 0.422, 9.947, -31.3, 1.4s ID 63-41: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.991, -9.346, 0.012, 0.067 3.288, 0.999, 0.019, 0.2, 2.7s ID 64-42: * 12 12 33 Pna21 13.54 4a 4a 4a , vol=124.4 ų 0.631, -8.908, 0.205, 0.079 Metrics: Wr=3.2868, R2=0.9989, Chi2=0.0192, score=0.1798, accepted=True, E=-9.3456, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.2868, R2=0.9989, Chi2=0.0192 Best structure saved to 0510/cifs/Match_BCoW_33.cif Accepted solution: spg=33, Wr=3.2868, R2=0.9989, Chi2=0.0192, score=0.1798, E=-9.3456, dE=0.0001, Good fit found early: spg=33, R2=0.9989, Chi2=0.0192, dE_global=0.0001. Stopping search after pair 3/86 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 30.1s 2) Structure inference: 14m 45.7s Total: 28m 15.8s Best solution: spg=33, Wr=3.2868, R2=0.9989, Chi2=0.0192, score=0.1798, E=-9.3456, dE=0.0001, Return best result in spg=33. Best inferred-SG score observed: 0.1798