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B6Ta5_65
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaB6Ta5
Crystal Systemorthorhombic
Input SG65
Solved SG12
R20.9991
Chi20.0197
Rwp/Wr2.9383
Statusaccepted
Valid Structures127
Candidates26
Total Time1h 36m 42.8s
Search Details
Phase 1 SGs136
Phase 2 Pairs19
Refined Structures28
Refine Failures8
Reached maximum structure limit and Stop further generation.
Log Preview
ID 53-49: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.666, -8.344, 0.131, 0.296 ID 54-52: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.569, -8.823, 0.039, 0.084 ID 55-53: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.633, -8.376, 0.281, 0.089 ID 56-60: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.927, -8.808, 0.214, 0.082 9.794, 0.990, 0.219, -2.5, 49.0s ID 57-63: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.673, -8.375, 0.273, 0.062 ID 58-64: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.548, -8.824, 0.036, 0.071 ID 59-65: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.672, -8.376, 0.274, 0.085 ID 60-68: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.935, -8.809, 0.215, 0.065 11.052, 0.987, 0.278, -3.0, 46.6s ID 61-69: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.576, -8.443, 0.087, 0.077 ID 62-70: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.863, -8.582, 0.106, 0.089 50.685, 0.735, 5.853, -20.3, 4.5s ID 63-73: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.539, -8.823, 0.035, 0.078 ID 64-74: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.577, -8.232, 0.127, 0.094 ID 65-75: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.662, -8.349, 0.130, 0.067 ID 66-76: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.519, -8.703, 0.085, 0.096 ID 67-79: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.662, -8.349, 0.130, 0.099 ID 68-87: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.566, -8.585, 0.085, 0.073 ID 69-89: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.633, -8.376, 0.283, 0.066 ID 70-92: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.928, -8.816, 0.040, 0.067 10.005, 0.990, 0.228, -2.6, 15.6s ID 71-93: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.988, -8.699, 0.184, 0.051 3.846, 0.998, 0.034, -0.0, 15.3s ID 72-95: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.546, -8.337, 0.080, 0.086 ID 73-97: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.538, -8.664, 0.104, 0.094 ID 74-100: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.675, -8.781, 0.164, 0.079 ID 75-102: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.633, -8.375, 0.282, 0.071 ID 76-111: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.989, -8.700, 0.212, 0.065 8.780, 0.992, 0.176, -2.1, 14.3s ID 77-112: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.631, -7.464, 0.227, 0.054 ID 78-118: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.940, -8.817, 0.044, 0.069 12.244, 0.985, 0.342, -3.5, 18.2s ID 79-120: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.928, -8.808, 0.214, 0.081 12.244, 0.985, 0.342, -3.5, 28.9s ID 80-122: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.681, -8.375, 0.271, 0.075 ID 81-123: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.648, -8.771, 0.077, 0.050 ID 82-125: * 22 19 5 C2 13.56 4c 4c 2b 2a 4c 4c 2b , vol=237.5 ų 0.626, -8.444, 0.233, 0.095 [Pair 15/19] vol=475.8 ų, spg=36, dims= 3.160 22.745 6.619: 1 WP choices. WP #1: spg=36, count=2, dof=22, n_wps=11, wyckoff=[['4a', '4a', '4a', '4a', '4a', '4a'], ['4a', '4a', '4a', '4a', '4a']] ID 83-1: * 44 25 36 Cmc21 13.54 4a 4a 4a 4a 4a 4a 4a 4a 4a 4a 4a , vol=475.8 ų 0.756, -9.123, 0.115, 0.055 85.226, 0.252, 16.548, -37.0, 24.9s [Pair 16/19] vol=237.5 ų, spg=12, dims= 23.637 3.162 3.310 73.770: 3 WP choices. WP #1: spg=12, count=1, dof=10, n_wps=6, wyckoff=[['4i', '4i', '4i'], ['4i', '4i', '2b']] ID 84-2: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.648, -9.187, 0.119, 0.071 Refinement failed; continuing search without refined metrics. ID 85-3: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.700, -9.031, 0.167, 0.080 [refine-failed] ID 86-4: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.586, -9.117, 0.180, 0.091 ID 87-5: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.637, -9.325, 0.120, 0.102 ID 88-8: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.620, -8.628, 0.165, 0.055 ID 89-11: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.989, -9.824, 0.000, 0.090 2.938, 0.999, 0.020, 0.3, 15.5s [best-energy-ok] ID 90-13: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.475, -8.459, 0.283, 0.095 ID 91-19: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.622, -8.628, 0.168, 0.095 ID 92-22: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.633, -8.695, 0.263, 0.058 ID 93-25: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.580, -9.186, 0.127, 0.074 ID 94-26: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.917, -8.988, 0.182, 0.088 6.978, 0.995, 0.111, -1.3, 58.0s ID 95-27: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.829, -8.761, 0.280, 0.062 62.341, 0.600, 8.854, -25.8, 35.7s ID 96-31: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.882, -9.532, 0.081, 0.078 52.900, 0.712, 6.376, -21.4, 10.1s ID 97-36: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.718, -9.113, 0.142, 0.097 ID 98-37: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.904, -9.512, 0.094, 0.042 11.700, 0.986, 0.312, -3.3, 45.4s ID 99-39: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.711, -8.967, 0.166, 0.087 ID 100-47: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.989, -9.825, 0.000, 0.052 4.685, 0.998, 0.050, -0.4, 11.2s ID 101-48: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.656, -9.489, 0.098, 0.071 ID 102-51: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.642, -9.320, 0.140, 0.080 ID 103-59: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.480, -8.568, 0.217, 0.068 ID 104-60: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.541, -8.955, 0.238, 0.070 ID 105-62: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.653, -9.015, 0.232, 0.076 ID 106-65: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.989, -9.824, 0.000, 0.093 2.946, 0.999, 0.020, 0.3, 9.7s Refinement failed; continuing search without refined metrics. ID 107-66: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.825, -9.809, 0.004, 0.062 [refine-failed] ID 108-68: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.674, -8.761, 0.272, 0.074 ID 109-69: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.613, -9.405, 0.078, 0.087 ID 110-70: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.366, -9.391, 0.096, 0.091 ID 111-72: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.476, -9.012, 0.175, 0.064 ID 112-85: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.533, -7.344, 0.280, 0.089 ID 113-86: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.626, -8.986, 0.223, 0.087 ID 114-87: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.577, -9.073, 0.164, 0.048 ID 115-89: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.679, -8.912, 0.186, 0.095 ID 116-94: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.649, -9.255, 0.145, 0.074 ID 117-98: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.626, -8.986, 0.222, 0.063 Refinement failed; continuing search without refined metrics. ID 118-99: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.876, -9.365, 0.172, 0.033 [refine-failed] ID 119-100: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.355, -9.439, 0.088, 0.096 Refinement failed; continuing search without refined metrics. ID 120-102: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.989, -9.825, 0.000, 0.080 [refine-failed] ID 121-107: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.556, -9.358, 0.110, 0.076 ID 122-108: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.560, -8.729, 0.251, 0.079 ID 123-115: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.451, -9.241, 0.196, 0.084 ID 124-117: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.896, -9.513, 0.095, 0.069 13.144, 0.982, 0.394, -3.9, 54.9s ID 125-118: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.585, -9.041, 0.108, 0.083 ID 126-120: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.669, -9.494, 0.099, 0.095 ID 127-123: * 22 14 12 C2/m 13.56 4i 4i 4i 4i 4i 2b , vol=237.5 ų 0.738, -8.958, 0.235, 0.065 Metrics: Wr=2.9383, R2=0.9991, Chi2=0.0197, score=0.3194, accepted=True, E=-9.8244, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=2.9383, R2=0.9991, Chi2=0.0197 Best structure saved to 0510/cifs/Match_B6Ta5_12.cif Accepted solution: spg=12, Wr=2.9383, R2=0.9991, Chi2=0.0197, score=0.3194, E=-9.8244, dE=0.0002, Good fit found early: spg=12, R2=0.9991, Chi2=0.0197, dE_global=0.0002. Stopping search after pair 16/19 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 13m 22.0s 2) Structure inference: 1h 23m 20.8s Total: 1h 36m 42.8s Best solution: spg=12, Wr=2.9383, R2=0.9991, Chi2=0.0197, score=0.3194, E=-9.8244, dE=0.0002, Return best result in spg=12. Best inferred-SG score observed: 0.3194