Back to search page
B4Mo3Ti3_38
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
FormulaB4Mo3Ti3
Crystal Systemorthorhombic
Input SG38
Solved SG38
R20.9984
Chi20.0328
Rwp/Wr3.8207
Statusaccepted
Valid Structures101
Candidates15
Total Time1h 22m 59.6s
Search Details
Phase 1 SGs85
Phase 2 Pairs11
Refined Structures58
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 24-47: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.733, -8.491, 0.133, 0.091 69.294, 0.484, 10.785, -29.1, 15.8s ID 25-48: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.509, -8.625, 0.085, 0.086 ID 26-51: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.700, -8.759, 0.073, 0.088 ID 27-54: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.796, -8.531, 0.139, 0.070 71.998, 0.443, 11.643, -30.5, 13.8s ID 28-62: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.649, -8.746, 0.088, 0.081 ID 29-63: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.708, -8.602, 0.093, 0.087 76.666, 0.368, 13.202, -32.8, 16.1s ID 30-64: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.409, -5.074, 0.145, 0.064 ID 31-65: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.775, -8.531, 0.066, 0.075 70.212, 0.470, 11.073, -29.6, 3.0s ID 32-66: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.797, -8.362, 0.202, 0.079 64.403, 0.554, 9.316, -26.8, 18.3s ID 33-69: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.659, -8.691, 0.083, 0.096 ID 34-70: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.774, -8.728, 0.092, 0.068 73.247, 0.423, 12.051, -31.1, 23.6s [best-energy-ok] ID 35-71: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.663, -8.819, 0.038, 0.063 ID 36-73: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.724, -8.799, 0.087, 0.079 83.863, 0.244, 15.797, -36.3, 1.5s ID 37-74: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.778, -8.759, 0.051, 0.092 78.956, 0.330, 14.003, -33.9, 6.7s ID 38-75: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.667, -8.227, 0.283, 0.066 ID 39-76: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.780, -8.476, 0.140, 0.077 78.171, 0.343, 13.725, -33.5, 6.1s ID 40-78: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.702, -8.767, 0.063, 0.083 83.012, 0.259, 15.478, -35.9, 10.3s ID 41-80: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.870, -8.731, 0.067, 0.067 62.237, 0.584, 8.700, -25.8, 4.4s [best-energy-ok] ID 42-81: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.805, -8.747, 0.106, 0.073 72.104, 0.441, 11.678, -30.5, 2.2s ID 43-86: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.696, -8.459, 0.141, 0.091 ID 44-90: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.566, -8.682, 0.073, 0.078 ID 45-93: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.693, -8.542, 0.165, 0.091 ID 46-95: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.624, -8.716, 0.083, 0.083 ID 47-96: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.543, -8.614, 0.153, 0.072 ID 48-98: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.727, -8.463, 0.110, 0.079 83.172, 0.256, 15.538, -36.0, 9.6s ID 49-100: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.802, -8.769, 0.076, 0.098 68.841, 0.491, 10.645, -28.9, 15.9s ID 50-106: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.701, -8.552, 0.082, 0.080 84.568, 0.231, 16.064, -36.7, 10.2s ID 51-107: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.688, -8.450, 0.138, 0.087 ID 52-108: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.523, -8.546, 0.162, 0.094 ID 53-111: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.614, -8.779, 0.069, 0.077 ID 54-116: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.716, -8.606, 0.125, 0.077 77.561, 0.353, 13.512, -33.2, 20.9s ID 55-118: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.624, -8.595, 0.146, 0.094 ID 56-119: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.600, -8.419, 0.106, 0.077 ID 57-120: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.735, -8.197, 0.248, 0.081 ID 58-121: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.790, -8.614, 0.087, 0.086 73.733, 0.416, 12.211, -31.3, 14.0s ID 59-123: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.759, -8.528, 0.114, 0.088 85.154, 0.220, 16.287, -37.0, 4.9s ID 60-127: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.723, -8.537, 0.148, 0.055 69.970, 0.474, 10.997, -29.5, 12.3s ID 61-130: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.501, -8.643, 0.101, 0.088 ID 62-131: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.788, -8.669, 0.042, 0.089 78.550, 0.337, 13.859, -33.7, 1.6s ID 63-132: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.689, -8.631, 0.076, 0.089 ID 64-133: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.559, -8.482, 0.158, 0.072 ID 65-135: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.814, -8.336, 0.154, 0.072 63.380, 0.568, 9.023, -26.3, 8.9s ID 66-138: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.803, -8.565, 0.073, 0.094 75.492, 0.387, 12.801, -32.2, 15.0s ID 67-141: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.571, -8.646, 0.078, 0.090 ID 68-142: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.895, -8.597, 0.087, 0.077 64.692, 0.550, 9.400, -26.9, 7.9s ID 69-143: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.636, -8.693, 0.063, 0.083 ID 70-145: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.791, -8.657, 0.105, 0.086 80.970, 0.295, 14.726, -34.9, 1.7s ID 71-146: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.632, -8.606, 0.072, 0.082 ID 72-148: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.740, -8.751, 0.077, 0.076 79.224, 0.325, 14.098, -34.0, 11.5s ID 73-150: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.672, -8.695, 0.056, 0.086 ID 74-152: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.652, -8.815, 0.033, 0.091 ID 75-153: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.743, -8.423, 0.165, 0.067 82.068, 0.276, 15.128, -35.4, 14.5s ID 76-154: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.674, -8.692, 0.067, 0.086 ID 77-157: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų 0.833, -8.718, 0.086, 0.082 67.753, 0.506, 10.311, -28.4, 6.8s ID 78-161: * 20 23 26 Pmc21 6.90 2b 2b 2a 2a 2b 2b 2a 2b 2a 2a , vol=228.6 ų nan, -2.749, 0.000, 0.000 Metrics: Wr=62.2374, R2=0.5836, Chi2=8.7005, score=-25.7597, accepted=False, E=-8.7309, dE=0.0910 Final refinement results: Wr=62.2374, R2=0.5836, Chi2=8.7005 Best structure saved to 0510/cifs/Match_B4Mo3Ti3_26.cif [Pair 4/11] vol=228.6 ų, spg=38, dims= 3.169 8.457 8.531: 2 WP choices. WP #1: spg=38, count=1, dof=10, n_wps=7, wyckoff=[['4d', '2a', '2a'], ['4e', '2b'], ['4d', '2b']] ID 79-3: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.971, -8.664, 0.114, 0.088 6.534, 0.995, 0.096, -1.1, 3.0s ID 80-4: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.739, -8.547, 0.091, 0.098 64.897, 0.547, 9.460, -27.0, 1.1s ID 81-5: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.974, -8.548, 0.091, 0.221 3.831, 0.998, 0.033, -0.0, 3.6s ID 82-7: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.971, -8.664, 0.114, 0.081 4.318, 0.998, 0.042, -0.2, 3.5s ID 83-11: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.706, -8.546, 0.084, 0.246 67.780, 0.506, 10.319, -28.4, 1.5s ID 84-19: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.773, -8.195, 0.240, 0.096 ID 85-24: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.744, -8.547, 0.091, 0.077 64.334, 0.555, 9.297, -26.8, 1.0s ID 86-30: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.971, -8.664, 0.114, 0.085 4.401, 0.998, 0.043, -0.3, 3.1s ID 87-32: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.964, -8.552, 0.092, 0.065 3.971, 0.998, 0.035, -0.1, 3.0s ID 88-36: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.972, -8.664, 0.113, 0.087 3.814, 0.998, 0.033, -0.0, 3.2s ID 89-37: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.916, -8.205, 0.207, 0.093 4.851, 0.997, 0.053, -0.5, 9.9s ID 90-43: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.772, -8.195, 0.239, 0.089 ID 91-47: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.712, -8.553, 0.099, 0.055 67.979, 0.503, 10.380, -28.5, 2.2s ID 92-51: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.964, -8.579, 0.083, 0.054 4.064, 0.998, 0.037, -0.1, 2.7s ID 93-52: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.863, -8.076, 0.139, 0.098 59.489, 0.620, 7.949, -24.5, 13.0s ID 94-55: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.971, -8.608, 0.130, 0.066 9.233, 0.991, 0.191, -2.2, 7.9s ID 95-59: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.983, -8.959, 0.003, 0.099 3.821, 0.998, 0.033, -0.0, 2.5s [best-energy-ok] ID 96-60: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.972, -8.608, 0.129, 0.054 8.992, 0.991, 0.182, -2.1, 7.7s ID 97-62: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.712, -8.553, 0.100, 0.075 67.762, 0.506, 10.314, -28.4, 6.6s ID 98-64: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.720, -8.547, 0.087, 0.073 66.748, 0.521, 10.007, -27.9, 1.6s ID 99-69: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.736, -8.547, 0.092, 0.078 65.120, 0.544, 9.525, -27.1, 1.2s ID 100-71: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.972, -8.664, 0.114, 0.072 3.818, 0.998, 0.033, -0.0, 3.1s ID 101-80: * 20 13 38 Amm2 6.90 4d 2a 2a 4e 2b 4d 2b , vol=228.6 ų 0.912, -8.205, 0.207, 0.095 4.594, 0.998, 0.047, -0.4, 8.3s Metrics: Wr=3.8207, R2=0.9984, Chi2=0.0328, score=-0.0372, accepted=True, E=-8.9590, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=3.8207, R2=0.9984, Chi2=0.0328 Best structure saved to 0510/cifs/Match_B4Mo3Ti3_38.cif Accepted solution: spg=38, Wr=3.8207, R2=0.9984, Chi2=0.0328, score=-0.0372, E=-8.9590, dE=0.0000, Good fit found early: spg=38, R2=0.9984, Chi2=0.0328, dE_global=0.0000. Stopping search after pair 4/11 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 53.9s 2) Structure inference: 1h 16m 05.7s Total: 1h 22m 59.6s Best solution: spg=38, Wr=3.8207, R2=0.9984, Chi2=0.0328, score=-0.0372, E=-8.9590, dE=0.0000, Return best result in spg=38. Best inferred-SG score observed: -0.0372