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BaO6_15
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaBaO6
Crystal Systemmonoclinic
Input SG15
Solved SG15
R20.998
Chi20.0282
Rwp/Wr4.3156
Statusaccepted
Valid Structures169
Candidates3
Total Time1h 29m 17.5s
Search Details
Phase 1 SGs5
Phase 2 Pairs2
Refined Structures152
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
ID 85-105: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.752, -5.198, 0.010, 0.089 83.409, 0.242, 10.531, -35.1, 28.1s ID 86-106: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.952, -5.209, 0.006, 0.093 4.316, 0.998, 0.028, -0.2, 6.2s ID 87-108: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.954, -5.209, 0.003, 0.165 9.609, 0.990, 0.140, -2.4, 7.3s ID 88-111: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.913, -5.201, 0.005, 0.087 58.029, 0.633, 5.097, -23.3, 2.7s ID 89-112: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.782, -5.113, 0.015, 0.095 77.239, 0.350, 9.031, -32.2, 5.0s ID 90-113: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.969, -5.186, 0.007, 0.111 4.316, 0.998, 0.028, -0.2, 6.9s ID 91-114: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.837, -5.108, 0.017, 0.037 82.683, 0.255, 10.349, -34.8, 2.9s ID 92-115: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.972, -5.237, 0.008, 0.198 4.317, 0.998, 0.028, -0.2, 6.0s ID 93-116: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.900, -5.128, 0.003, 0.153 55.597, 0.663, 4.679, -22.2, 11.1s ID 94-117: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.791, -5.203, 0.005, 0.076 82.739, 0.254, 10.363, -34.8, 3.2s ID 95-118: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.978, -5.241, 0.007, 0.113 4.316, 0.998, 0.028, -0.2, 8.9s ID 96-119: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.829, -5.107, 0.009, 0.078 79.982, 0.303, 9.683, -33.5, 2.9s ID 97-120: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.931, -5.188, 0.001, 0.076 8.509, 0.992, 0.110, -1.9, 6.3s ID 98-121: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.887, -5.177, 0.004, 0.077 64.065, 0.553, 6.213, -26.0, 3.0s ID 99-124: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.814, -5.136, 0.014, 0.070 82.884, 0.252, 10.399, -34.9, 45.5s ID 100-126: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.957, -5.231, 0.007, 0.076 4.316, 0.998, 0.028, -0.2, 6.2s ID 101-128: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.912, -5.189, 0.005, 0.096 55.155, 0.669, 4.605, -22.0, 3.0s ID 102-129: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.836, -5.151, 0.010, 0.075 69.981, 0.467, 7.413, -28.8, 37.9s ID 103-131: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.952, -5.221, 0.008, 0.058 61.808, 0.584, 5.783, -25.0, 44.1s ID 104-132: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.458, -5.137, 0.019, 0.064 ID 105-133: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.772, -5.195, 0.012, 0.087 79.903, 0.305, 9.664, -33.4, 4.4s ID 106-134: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.735, -5.111, 0.008, 0.077 85.199, 0.209, 10.988, -36.0, 3.2s ID 107-135: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.697, -5.189, 0.010, 0.060 ID 108-136: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.937, -5.216, 0.013, 0.075 59.382, 0.616, 5.338, -23.9, 4.1s ID 109-139: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.980, -5.245, 0.004, 0.083 4.316, 0.998, 0.028, -0.2, 6.3s ID 110-141: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.585, -5.074, 0.014, 0.077 ID 111-142: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.782, -5.185, 0.003, 0.207 81.058, 0.284, 9.946, -34.0, 16.1s ID 112-143: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.958, -5.179, 0.004, 0.080 52.571, 0.699, 4.183, -20.8, 3.6s ID 113-144: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.870, -5.205, 0.002, 0.041 78.693, 0.326, 9.374, -32.9, 3.5s ID 114-145: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.890, -5.181, 0.005, 0.165 68.525, 0.489, 7.108, -28.1, 3.5s ID 115-146: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.974, -5.228, 0.010, 0.095 4.316, 0.998, 0.028, -0.2, 6.0s ID 116-148: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.560, -5.180, 0.007, 0.144 ID 117-149: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.956, -5.133, 0.011, 0.057 7.675, 0.994, 0.089, -1.6, 7.0s ID 118-151: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.968, -5.210, 0.002, 0.068 4.316, 0.998, 0.028, -0.2, 8.6s ID 119-152: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.811, -4.812, 0.008, 0.096 76.049, 0.370, 8.755, -31.6, 5.5s ID 120-153: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.968, -5.226, 0.012, 0.057 4.316, 0.998, 0.028, -0.2, 8.8s ID 121-157: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.967, -5.202, 0.008, 0.125 4.316, 0.998, 0.028, -0.2, 7.3s ID 122-160: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.973, -5.235, 0.006, 0.093 4.316, 0.998, 0.028, -0.2, 5.9s ID 123-162: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.697, -5.149, 0.009, 0.089 ID 124-163: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.950, -5.218, 0.005, 0.103 63.297, 0.564, 6.065, -25.7, 45.1s ID 125-164: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.819, -5.190, 0.008, 0.081 81.510, 0.276, 10.057, -34.2, 3.0s ID 126-166: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.941, -5.197, 0.010, 0.153 64.248, 0.550, 6.248, -26.1, 6.6s ID 127-167: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.852, -4.942, 0.031, 0.082 72.018, 0.435, 7.851, -29.7, 2.8s ID 128-169: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.676, -5.203, 0.004, 0.066 ID 129-170: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.922, -5.127, 0.002, 0.090 59.275, 0.617, 5.319, -23.8, 11.8s ID 130-171: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.976, -5.226, 0.010, 0.116 4.316, 0.998, 0.028, -0.2, 6.2s ID 131-172: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.939, -5.164, 0.029, 0.071 4.316, 0.998, 0.028, -0.2, 8.4s ID 132-174: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.888, -5.201, 0.007, 0.065 67.921, 0.498, 6.983, -27.8, 2.9s ID 133-175: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.906, -5.199, 0.003, 0.094 70.993, 0.451, 7.629, -29.2, 2.8s ID 134-176: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.964, -5.202, 0.008, 0.098 4.316, 0.998, 0.028, -0.2, 9.1s ID 135-177: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.951, -5.223, 0.012, 0.077 62.513, 0.574, 5.916, -25.3, 44.5s ID 136-178: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.882, -5.210, 0.008, 0.074 69.367, 0.476, 7.284, -28.5, 3.2s ID 137-179: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.800, -5.158, 0.010, 0.119 81.792, 0.271, 10.127, -34.3, 4.6s ID 138-181: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.579, -5.166, 0.005, 0.254 ID 139-183: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.693, -5.191, 0.010, 0.081 ID 140-184: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.754, -5.171, 0.007, 0.174 86.654, 0.182, 11.367, -36.7, 9.0s ID 141-186: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.880, -5.201, 0.006, 0.085 63.378, 0.563, 6.080, -25.7, 5.3s ID 142-187: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.888, -5.211, 0.002, 0.097 70.076, 0.465, 7.433, -28.8, 2.8s ID 143-188: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.887, -5.199, 0.001, 0.077 76.207, 0.368, 8.791, -31.7, 3.9s ID 144-189: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.735, -5.205, 0.001, 0.076 82.808, 0.253, 10.380, -34.8, 4.1s ID 145-190: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.949, -5.223, 0.006, 0.260 63.341, 0.563, 6.073, -25.7, 45.8s ID 146-193: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.968, -5.204, 0.002, 0.134 11.896, 0.985, 0.214, -3.3, 7.2s ID 147-194: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.969, -5.227, 0.013, 0.078 4.319, 0.998, 0.028, -0.2, 8.6s ID 148-197: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.770, -5.168, 0.003, 0.151 81.020, 0.285, 9.937, -34.0, 3.8s ID 149-198: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.968, -5.209, 0.008, 0.083 4.316, 0.998, 0.028, -0.2, 7.2s ID 150-199: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.746, -5.186, 0.005, 0.074 87.177, 0.172, 11.504, -36.9, 14.9s ID 151-200: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.715, -4.914, 0.008, 0.095 86.573, 0.184, 11.345, -36.6, 32.1s ID 152-201: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.902, -5.123, 0.001, 0.175 50.072, 0.727, 3.795, -19.7, 4.8s ID 153-202: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.530, -5.155, 0.009, 0.087 ID 154-203: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.568, -5.185, 0.007, 0.088 ID 155-204: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.958, -5.165, 0.001, 0.126 55.417, 0.666, 4.649, -22.1, 3.0s ID 156-205: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.815, -5.159, 0.013, 0.097 80.302, 0.298, 9.761, -33.6, 5.3s ID 157-206: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.908, -5.185, 0.004, 0.062 58.672, 0.625, 5.211, -23.6, 3.5s ID 158-209: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.721, -5.174, 0.019, 0.141 87.130, 0.173, 11.492, -36.9, 3.2s ID 159-210: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.846, -5.147, 0.022, 0.072 73.618, 0.410, 8.204, -30.5, 5.7s ID 160-211: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.913, -5.193, 0.002, 0.081 54.023, 0.682, 4.418, -21.5, 3.1s ID 161-213: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.921, -4.791, 0.007, 0.143 68.984, 0.482, 7.204, -28.3, 3.8s ID 162-214: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.583, -5.186, 0.004, 0.094 ID 163-215: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.902, -5.204, 0.006, 0.080 66.405, 0.520, 6.675, -27.1, 3.2s ID 164-216: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.965, -5.194, 0.002, 0.069 9.326, 0.991, 0.132, -2.3, 16.8s ID 165-217: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.962, -5.219, 0.005, 0.047 4.316, 0.998, 0.028, -0.2, 6.7s ID 166-218: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.877, -5.191, 0.010, 0.086 74.481, 0.396, 8.397, -30.9, 3.2s ID 167-219: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.963, -5.174, 0.002, 0.084 4.316, 0.998, 0.028, -0.2, 8.3s ID 168-220: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.937, -5.186, 0.002, 0.100 53.355, 0.690, 4.309, -21.2, 3.0s ID 169-224: * 28 14 15 C2/c 3.22 4e 8f 8f 8f , vol=481.6 ų 0.916, -5.200, 0.005, 0.067 56.982, 0.646, 4.915, -22.8, 3.5s Metrics: Wr=4.3156, R2=0.9980, Chi2=0.0282, score=-0.2349, accepted=True, E=-5.1976, dE=0.0476 Early stop: excellent solution found. Final refinement results: Wr=4.3156, R2=0.9980, Chi2=0.0282 Best structure saved to 0518/cifs/Match_BaO6_15.cif Accepted solution: spg=15, Wr=4.3156, R2=0.9980, Chi2=0.0282, score=-0.2349, E=-5.1976, dE=0.0476, Good fit found early: spg=15, R2=0.9980, Chi2=0.0282, dE_global=0.0476. Stopping search after pair 1/2 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 03.3s 2) Structure inference: 1h 15m 14.2s Total: 1h 29m 17.5s Best solution: spg=15, Wr=4.3156, R2=0.9980, Chi2=0.0282, score=-0.2349, E=-5.1976, dE=0.0476, Return best result in spg=15. Best inferred-SG score observed: -0.2349