Back to search page
As2BaPd_63
Solved Structure
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit
Open PNGRun Summary
FormulaAs2BaPd
Crystal Systemorthorhombic
Input SG63
Solved SG4
R20.999
Chi20.0234
Rwp/Wr3.1525
Statusaccepted
Valid Structures159
Candidates491
Total Time1h 4m 25.8s
Search Details
Phase 1 SGs85
Phase 2 Pairs172
Refined Structures124
Refine Failures11
Reached maximum structure limit and Stop further generation.
Log Preview
ID 89-32: * 16 9 53 Pmna 6.75 4h 4g 4f 4h , vol=387.0 ų 0.575, -4.479, 0.104, 0.094 WP #2: spg=53, count=1, dof=6, n_wps=4, wyckoff=[['4h', '4g'], ['4h'], ['4f']] ID 90-3: * 16 9 53 Pmna 6.75 4h 4g 4h 4f , vol=387.0 ų 0.396, -1.645, 0.267, 0.069 ID 91-5: * 16 9 53 Pmna 6.75 4h 4g 4h 4f , vol=387.0 ų 0.465, -1.647, 0.227, 0.091 ID 92-8: * 16 9 53 Pmna 6.75 4h 4g 4h 4f , vol=387.0 ų 0.425, -1.770, 0.270, 0.092 ID 93-11: * 16 9 53 Pmna 6.75 4h 4g 4h 4f , vol=387.0 ų 0.461, -1.532, 0.225, 0.048 ID 94-12: * 16 9 53 Pmna 6.75 4h 4g 4h 4f , vol=387.0 ų 0.447, -1.674, 0.223, 0.042 ID 95-15: * 16 9 53 Pmna 6.75 4h 4g 4h 4f , vol=387.0 ų 0.459, -1.678, 0.224, 0.075 ID 96-19: * 16 9 53 Pmna 6.75 4h 4g 4h 4f , vol=387.0 ų 0.447, -1.674, 0.223, 0.068 ID 97-20: * 16 9 53 Pmna 6.75 4h 4g 4h 4f , vol=387.0 ų 0.423, -1.770, 0.271, 0.087 ID 98-23: * 16 9 53 Pmna 6.75 4h 4g 4h 4f , vol=387.0 ų 0.422, -1.770, 0.270, 0.096 ID 99-27: * 16 9 53 Pmna 6.75 4h 4g 4h 4f , vol=387.0 ų 0.426, -1.767, 0.273, 0.088 ID 100-29: * 16 9 53 Pmna 6.75 4h 4g 4h 4f , vol=387.0 ų 0.460, -1.647, 0.228, 0.039 [Pair 10/172] vol=194.0 ų, spg=4, dims= 9.097 4.641 4.763 74.710: 1 WP choices. WP #1: spg=4, count=13, dof=12, n_wps=4, wyckoff=[['2a', '2a'], ['2a'], ['2a']] ID 101-1: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.711, -4.767, 0.049, 0.077 88.856, 0.171, 18.585, -39.0, 23.9s [best-energy-ok] ID 102-2: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.926, -4.886, 0.004, 0.060 16.658, 0.971, 0.653, -5.3, 44.0s [best-energy-ok] ID 103-3: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.831, -4.787, 0.035, 0.069 83.483, 0.269, 16.405, -36.3, 12.3s ID 104-4: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.925, -4.887, 0.004, 0.074 14.154, 0.979, 0.472, -4.3, 25.5s [best-energy-ok] ID 105-5: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.876, -4.514, 0.050, 0.079 70.747, 0.475, 11.781, -29.9, 19.5s ID 106-6: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.987, -4.921, 0.001, 0.061 3.456, 0.999, 0.028, 0.1, 8.1s [best-energy-ok] ID 107-7: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.871, -4.755, 0.026, 0.165 79.205, 0.342, 14.767, -34.1, 37.5s Refinement failed; continuing search without refined metrics. ID 108-8: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.829, -4.414, 0.023, 0.068 [refine-failed] ID 109-9: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.928, -4.434, 0.023, 0.071 59.574, 0.628, 8.354, -24.6, 17.7s ID 110-10: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.925, -4.888, 0.003, 0.070 14.508, 0.978, 0.495, -4.4, 25.5s ID 111-11: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.931, -4.888, 0.003, 0.057 15.816, 0.974, 0.589, -5.0, 28.6s ID 112-13: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.927, -4.888, 0.003, 0.068 81.207, 0.308, 15.522, -35.1, 25.1s ID 113-14: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.930, -4.887, 0.003, 0.051 58.712, 0.638, 8.114, -24.2, 37.1s Refinement failed; continuing search without refined metrics. ID 114-15: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.987, -4.920, 0.001, 0.079 [refine-failed] ID 115-16: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.856, -4.721, 0.025, 0.092 75.300, 0.405, 13.346, -32.2, 14.6s Refinement failed; continuing search without refined metrics. ID 116-17: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.844, -4.381, 0.038, 0.096 [refine-failed] ID 117-18: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.987, -4.921, 0.001, 0.098 3.153, 0.999, 0.023, 0.2, 13.2s [best-energy-ok] ID 118-19: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.780, -4.709, 0.026, 0.247 88.441, 0.179, 18.411, -38.8, 6.0s ID 119-20: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.818, -4.453, 0.022, 0.093 79.734, 0.333, 14.964, -34.4, 20.7s ID 120-21: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.921, -4.888, 0.003, 0.086 14.449, 0.978, 0.491, -4.4, 23.3s ID 121-23: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.930, -4.887, 0.003, 0.078 14.291, 0.979, 0.481, -4.3, 37.5s ID 122-24: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.805, -4.417, 0.023, 0.080 74.265, 0.421, 12.982, -31.7, 16.1s Refinement failed; continuing search without refined metrics. ID 123-25: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.947, -4.515, 0.023, 0.065 [refine-failed] ID 124-26: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.858, -4.723, 0.024, 0.076 73.819, 0.428, 12.827, -31.5, 23.9s ID 125-27: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.881, -4.533, 0.027, 0.066 59.082, 0.634, 8.216, -24.3, 46.0s ID 126-28: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.939, -4.517, 0.023, 0.075 22.484, 0.947, 1.190, -7.8, 20.8s ID 127-29: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.813, -4.789, 0.036, 0.055 82.964, 0.278, 16.201, -36.0, 6.8s Refinement failed; continuing search without refined metrics. ID 128-30: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.721, -4.766, 0.045, 0.079 [refine-failed] ID 129-31: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.830, -4.542, 0.025, 0.076 59.334, 0.631, 8.287, -24.4, 17.5s ID 130-32: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.930, -4.885, 0.004, 0.089 14.516, 0.978, 0.496, -4.4, 56.0s ID 131-33: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.987, -4.921, 0.001, 0.039 3.232, 0.999, 0.025, 0.2, 6.7s Refinement failed; continuing search without refined metrics. ID 132-34: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.934, -4.885, 0.004, 0.082 [refine-failed] ID 133-35: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.924, -4.888, 0.004, 0.063 13.798, 0.980, 0.448, -4.1, 32.9s ID 134-36: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.857, -4.727, 0.022, 0.065 71.619, 0.462, 12.074, -30.4, 41.3s ID 135-37: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.735, -4.275, 0.050, 0.241 ID 136-39: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.860, -4.725, 0.024, 0.069 71.867, 0.458, 12.157, -30.5, 22.1s Refinement failed; continuing search without refined metrics. ID 137-43: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.805, -4.454, 0.025, 0.081 [refine-failed] ID 138-44: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.812, -4.457, 0.023, 0.073 67.819, 0.517, 10.826, -28.5, 34.2s ID 139-45: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.795, -4.417, 0.026, 0.088 75.236, 0.406, 13.324, -32.2, 19.3s ID 140-46: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.931, -4.888, 0.003, 0.076 14.497, 0.978, 0.495, -4.4, 26.4s ID 141-47: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.932, -4.887, 0.003, 0.058 14.444, 0.978, 0.491, -4.4, 35.6s ID 142-48: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.724, -4.769, 0.046, 0.076 88.577, 0.177, 18.468, -38.9, 12.5s ID 143-49: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.925, -4.887, 0.003, 0.084 14.322, 0.978, 0.483, -4.4, 39.4s ID 144-50: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.851, -4.353, 0.014, 0.069 74.624, 0.416, 13.108, -31.8, 6.6s ID 145-51: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.926, -4.523, 0.026, 0.082 17.739, 0.967, 0.741, -5.8, 11.1s ID 146-52: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.805, -4.589, 0.012, 0.092 77.173, 0.375, 14.019, -33.1, 51.5s ID 147-53: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.915, -4.424, 0.037, 0.246 58.820, 0.637, 8.144, -24.2, 6.4s ID 148-55: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.931, -4.887, 0.003, 0.070 54.497, 0.688, 6.991, -22.2, 33.5s ID 149-56: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.924, -4.676, 0.014, 0.092 56.392, 0.666, 7.485, -23.1, 4.6s ID 150-57: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.813, -4.459, 0.023, 0.061 67.745, 0.518, 10.803, -28.5, 26.6s ID 151-58: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.987, -4.920, 0.000, 0.096 6.923, 0.995, 0.113, -1.3, 19.0s ID 152-59: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.986, -4.919, 0.001, 0.088 3.186, 0.999, 0.024, 0.2, 6.6s Refinement failed; continuing search without refined metrics. ID 153-60: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.874, -4.459, 0.018, 0.070 [refine-failed] Refinement failed; continuing search without refined metrics. ID 154-61: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.926, -4.888, 0.004, 0.058 [refine-failed] ID 155-62: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.931, -4.886, 0.004, 0.077 14.845, 0.977, 0.519, -4.6, 33.4s ID 156-63: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.847, -4.547, 0.029, 0.085 59.486, 0.629, 8.329, -24.5, 13.8s ID 157-65: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.924, -4.520, 0.024, 0.081 17.510, 0.968, 0.722, -5.7, 38.4s ID 158-67: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.987, -4.920, 0.001, 0.077 7.893, 0.993, 0.147, -1.7, 6.6s Refinement failed; continuing search without refined metrics. ID 159-68: * 8 16 4 P21 6.74 2a 2a 2a 2a , vol=194.0 ų 0.819, -4.818, 0.019, 0.097 [refine-failed] Metrics: Wr=3.1525, R2=0.9990, Chi2=0.0234, score=0.2328, accepted=True, E=-4.9207, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.1525, R2=0.9990, Chi2=0.0234 Best structure saved to 0510/cifs/Match_As2BaPd_4.cif Accepted solution: spg=4, Wr=3.1525, R2=0.9990, Chi2=0.0234, score=0.2328, E=-4.9207, dE=0.0001, Good fit found early: spg=4, R2=0.9990, Chi2=0.0234, dE_global=0.0001. Stopping search after pair 10/172 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 9m 20.3s 2) Structure inference: 55m 05.5s Total: 1h 4m 25.8s Best solution: spg=4, Wr=3.1525, R2=0.9990, Chi2=0.0234, score=0.2328, E=-4.9207, dE=0.0001, Return best result in spg=4. Best inferred-SG score observed: 0.2328