Back to search page
F3OV_76
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
FormulaF3OV
Crystal Systemtetragonal
Input SG76
Solved SG78
R20.9986
Chi20.0309
Rwp/Wr3.6044
Statusaccepted
Valid Structures119
Candidates155
Total Time35m 56.3s
Search Details
Phase 1 SGs114
Phase 2 Pairs62
Refined Structures51
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 39-29: * 15 9 47 Pmmm 2.22 4u 2s 2n 1f 2t 1b 2q 1e , vol=278.3 ų 0.632, -4.814, 0.008, 0.093 ID 40-37: * 15 9 47 Pmmm 2.22 4u 2s 2n 1f 2t 1b 2q 1e , vol=278.3 ų 0.648, -4.808, 0.003, 0.089 WP #2: spg=47, count=1, dof=6, n_wps=8, wyckoff=[['4u', '2s', '2n', '1f'], ['2q', '1e'], ['2t', '1b']] ID 41-5: * 15 9 47 Pmmm 2.22 4u 2s 2n 1f 2q 1e 2t 1b , vol=278.3 ų 0.484, -4.071, 0.006, 0.069 ID 42-9: * 15 9 47 Pmmm 2.22 4u 2s 2n 1f 2q 1e 2t 1b , vol=278.3 ų 0.404, -3.918, 0.023, 0.097 ID 43-20: * 15 9 47 Pmmm 2.22 4u 2s 2n 1f 2q 1e 2t 1b , vol=278.3 ų 0.380, -3.926, 0.021, 0.091 ID 44-29: * 15 9 47 Pmmm 2.22 4u 2s 2n 1f 2q 1e 2t 1b , vol=278.3 ų 0.497, -4.052, 0.027, 0.060 ID 45-37: * 15 9 47 Pmmm 2.22 4u 2s 2n 1f 2q 1e 2t 1b , vol=278.3 ų 0.468, -4.066, 0.000, 0.047 [Pair 5/62] vol=278.2 ų, spg=78, dims= 5.832 8.180: 1 WP choices. WP #1: spg=78, count=1, dof=15, n_wps=5, wyckoff=[['4a', '4a', '4a'], ['4a'], ['4a']] ID 46-1: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.715, -5.847, 0.013, 0.094 65.006, 0.546, 10.042, -27.2, 44.8s [best-energy-ok] ID 47-3: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.812, -5.783, 0.029, 0.244 55.485, 0.669, 7.316, -22.7, 16.1s [best-energy-ok] ID 48-4: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.736, -5.858, 0.020, 0.064 67.293, 0.513, 10.761, -28.3, 1.5s ID 49-6: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.735, -5.864, 0.011, 0.056 71.076, 0.457, 12.005, -30.1, 2.1s ID 50-7: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.946, -5.884, 0.008, 0.093 3.976, 0.998, 0.038, -0.1, 4.1s [best-energy-ok] ID 51-8: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.701, -5.839, 0.025, 0.061 69.156, 0.486, 11.366, -29.2, 1.5s ID 52-9: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.633, -5.828, 0.018, 0.099 ID 53-11: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.437, -5.812, 0.028, 0.072 ID 54-12: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.957, -5.886, 0.007, 0.072 3.999, 0.998, 0.038, -0.1, 4.0s ID 55-13: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.749, -5.811, 0.022, 0.075 63.096, 0.572, 9.461, -26.3, 50.2s ID 56-14: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.749, -5.785, 0.019, 0.082 59.685, 0.617, 8.466, -24.6, 47.3s ID 57-15: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.953, -5.885, 0.006, 0.087 4.242, 0.998, 0.043, -0.2, 3.9s ID 58-16: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.953, -5.882, 0.008, 0.081 4.281, 0.998, 0.044, -0.2, 3.2s ID 59-17: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.764, -5.832, 0.023, 0.073 63.325, 0.569, 9.530, -26.4, 1.6s ID 60-18: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.959, -5.836, 0.006, 0.080 3.644, 0.999, 0.032, 0.0, 3.9s [best-energy-ok] ID 61-19: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.649, -5.844, 0.011, 0.169 ID 62-20: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.812, -5.783, 0.022, 0.066 59.377, 0.621, 8.379, -24.5, 2.2s ID 63-21: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.438, -5.838, 0.019, 0.086 ID 64-24: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.879, -5.823, 0.016, 0.088 10.163, 0.989, 0.245, -2.6, 59.5s ID 65-25: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.954, -5.888, 0.008, 0.094 3.990, 0.998, 0.038, -0.1, 3.9s ID 66-26: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.832, -5.867, 0.014, 0.092 54.672, 0.679, 7.103, -22.3, 2.0s ID 67-28: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.753, -5.804, 0.026, 0.055 64.356, 0.555, 9.842, -26.9, 4.7s ID 68-30: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.716, -5.787, 0.017, 0.077 65.554, 0.538, 10.212, -27.5, 34.6s ID 69-31: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.526, -5.804, 0.026, 0.098 ID 70-32: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.775, -5.860, 0.016, 0.067 63.096, 0.572, 9.461, -26.3, 1.9s ID 71-33: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.540, -5.792, 0.027, 0.058 ID 72-34: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.776, -5.861, 0.023, 0.077 61.222, 0.597, 8.907, -25.4, 29.7s ID 73-35: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.696, -5.856, 0.013, 0.097 ID 74-37: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.954, -5.888, 0.005, 0.090 4.000, 0.998, 0.038, -0.1, 4.2s ID 75-39: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.925, -5.829, 0.011, 0.081 3.611, 0.999, 0.031, 0.0, 29.2s [best-energy-ok] ID 76-41: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.654, -5.802, 0.024, 0.077 ID 77-42: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.795, -5.809, 0.033, 0.098 56.559, 0.656, 7.602, -23.2, 4.0s ID 78-43: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.949, -5.883, 0.010, 0.088 3.977, 0.998, 0.038, -0.1, 4.0s ID 79-44: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.712, -5.847, 0.013, 0.094 66.417, 0.526, 10.483, -27.9, 3.2s ID 80-45: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.645, -5.792, 0.029, 0.093 ID 81-46: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.599, -5.834, 0.024, 0.087 ID 82-47: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.720, -5.845, 0.016, 0.106 65.873, 0.533, 10.312, -27.6, 2.3s ID 83-48: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.416, -5.836, 0.020, 0.086 ID 84-49: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.657, -5.840, 0.022, 0.094 ID 85-50: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.951, -5.887, 0.007, 0.053 4.089, 0.998, 0.040, -0.1, 4.2s ID 86-51: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.914, -5.878, 0.010, 0.082 3.998, 0.998, 0.038, -0.1, 12.0s ID 87-52: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.420, -5.838, 0.019, 0.081 ID 88-53: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.467, -5.832, 0.022, 0.092 ID 89-54: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.555, -5.816, 0.025, 0.187 ID 90-55: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.646, -5.824, 0.028, 0.085 ID 91-56: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.652, -5.794, 0.025, 0.098 ID 92-57: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.955, -5.886, 0.010, 0.080 3.976, 0.998, 0.038, -0.1, 4.4s ID 93-58: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.757, -5.836, 0.020, 0.096 66.085, 0.530, 10.379, -27.7, 1.8s ID 94-59: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.910, -5.874, 0.011, 0.084 4.182, 0.998, 0.042, -0.2, 4.1s ID 95-61: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.573, -5.810, 0.020, 0.072 ID 96-62: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.959, -5.885, 0.007, 0.115 4.262, 0.998, 0.043, -0.2, 3.9s ID 97-63: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.960, -5.836, 0.005, 0.055 3.650, 0.999, 0.032, 0.0, 3.6s ID 98-64: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.663, -5.829, 0.023, 0.074 ID 99-65: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.605, -5.817, 0.037, 0.090 ID 100-66: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.773, -5.828, 0.015, 0.085 65.374, 0.540, 10.156, -27.4, 2.3s ID 101-67: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.954, -5.885, 0.009, 0.072 4.000, 0.998, 0.038, -0.1, 3.8s ID 102-68: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.777, -5.862, 0.018, 0.069 63.351, 0.568, 9.537, -26.4, 2.1s ID 103-69: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.640, -5.829, 0.030, 0.092 ID 104-71: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.824, -5.811, 0.019, 0.089 59.806, 0.615, 8.500, -24.7, 4.1s ID 105-72: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.819, -5.798, 0.023, 0.075 55.972, 0.663, 7.445, -22.9, 2.4s ID 106-73: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.779, -5.810, 0.031, 0.080 57.600, 0.643, 7.884, -23.7, 2.1s ID 107-74: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.739, -5.837, 0.017, 0.140 69.014, 0.488, 11.319, -29.1, 2.5s ID 108-75: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.957, -5.888, 0.006, 0.066 4.194, 0.998, 0.042, -0.2, 5.0s ID 109-76: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.764, -5.818, 0.020, 0.090 61.502, 0.593, 8.989, -25.5, 52.0s ID 110-78: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.956, -5.885, 0.006, 0.093 3.998, 0.998, 0.038, -0.1, 4.2s ID 111-80: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.619, -5.789, 0.026, 0.089 ID 112-81: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.824, -5.789, 0.029, 0.087 51.787, 0.712, 6.373, -20.9, 18.3s ID 113-82: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.620, -5.822, 0.032, 0.077 ID 114-83: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.777, -5.764, 0.029, 0.076 59.317, 0.622, 8.361, -24.5, 4.6s ID 115-84: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.876, -5.820, 0.014, 0.075 3.626, 0.999, 0.031, 0.0, 8.9s ID 116-86: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.962, -5.831, 0.008, 0.084 3.604, 0.999, 0.031, 0.0, 3.4s [best-energy-ok] ID 117-87: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.732, -5.833, 0.025, 0.085 65.272, 0.542, 10.125, -27.3, 2.2s ID 118-88: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.584, -5.779, 0.025, 0.073 ID 119-90: * 20 17 78 P43 2.96 4a 4a 4a 4a 4a , vol=278.2 ų 0.694, -5.830, 0.023, 0.199 Metrics: Wr=3.6044, R2=0.9986, Chi2=0.0309, score=0.0500, accepted=True, E=-5.8307, dE=0.0572 Early stop: excellent solution found. Final refinement results: Wr=3.6044, R2=0.9986, Chi2=0.0309 Best structure saved to 0510/cifs/Match_F3OV_78.cif Accepted solution: spg=78, Wr=3.6044, R2=0.9986, Chi2=0.0309, score=0.0500, E=-5.8307, dE=0.0572, Good fit found early: spg=78, R2=0.9986, Chi2=0.0309, dE_global=0.0572. Stopping search after pair 5/62 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 4m 51.3s 2) Structure inference: 31m 05.0s Total: 35m 56.3s Best solution: spg=78, Wr=3.6044, R2=0.9986, Chi2=0.0309, score=0.0500, E=-5.8307, dE=0.0572, Return best result in spg=78. Best inferred-SG score observed: 0.0500