Back to search page
LiMo6S6Se2_148
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
FormulaLiMo6S6Se2
Crystal Systemtrigonal
Input SG148
Solved SG148
R20.9981
Chi20.0179
Rwp/Wr4.2726
Statusaccepted
Valid Structures115
Candidates4
Total Time45m 35.9s
Search Details
Phase 1 SGs73
Phase 2 Pairs3
Refined Structures50
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 31-57: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.371, -6.917, 0.035, 0.078 ID 32-59: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.861, -7.068, 0.028, 0.080 39.741, 0.837, 1.545, -14.9, 5.2s ID 33-60: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.576, -6.819, 0.007, 0.096 ID 34-62: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.699, -6.826, 0.017, 0.081 ID 35-63: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.683, -6.812, 0.036, 0.220 ID 36-65: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.976, -6.877, 0.011, 0.083 4.679, 0.998, 0.021, -0.4, 4.9s ID 37-66: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.436, -6.825, 0.078, 0.099 ID 38-67: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.971, -6.877, 0.009, 0.067 5.134, 0.997, 0.026, -0.6, 4.0s ID 39-68: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.985, -7.289, 0.006, 0.087 4.287, 0.998, 0.018, -0.2, 4.8s ID 40-69: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.972, -6.876, 0.006, 0.207 5.111, 0.997, 0.026, -0.6, 3.7s ID 41-70: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.793, -6.233, 0.050, 0.081 56.719, 0.669, 3.148, -22.3, 4.0s ID 42-71: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.373, -6.916, 0.034, 0.076 ID 43-72: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.407, -6.792, 0.069, 0.091 ID 44-73: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.372, -6.916, 0.036, 0.056 ID 45-74: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.641, -5.880, 0.022, 0.092 ID 46-75: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.985, -7.289, 0.002, 0.090 4.285, 0.998, 0.018, -0.2, 4.8s ID 47-76: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.974, -6.878, 0.010, 0.051 5.131, 0.997, 0.026, -0.6, 4.0s ID 48-77: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.391, -6.911, 0.033, 0.144 ID 49-80: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.529, -6.654, 0.046, 0.077 ID 50-85: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.986, -7.289, 0.003, 0.090 4.287, 0.998, 0.018, -0.2, 5.0s ID 51-87: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.816, -6.178, 0.037, 0.092 52.893, 0.712, 2.738, -20.6, 6.9s ID 52-88: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.478, -6.781, 0.069, 0.312 ID 53-91: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.372, -6.916, 0.036, 0.085 ID 54-93: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.986, -7.289, 0.005, 0.069 4.274, 0.998, 0.018, -0.2, 4.1s ID 55-94: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.695, -6.825, 0.020, 0.075 ID 56-96: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.680, -6.825, 0.017, 0.073 ID 57-99: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.972, -6.877, 0.011, 0.082 4.361, 0.998, 0.019, -0.3, 4.5s ID 58-100: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.390, -6.911, 0.032, 0.083 ID 59-107: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.827, -6.712, 0.045, 0.076 54.596, 0.693, 2.917, -21.4, 3.7s ID 60-108: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.371, -6.916, 0.035, 0.057 ID 61-109: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.816, -6.776, 0.005, 0.357 54.654, 0.692, 2.923, -21.4, 5.1s ID 62-110: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.373, -6.916, 0.034, 0.097 ID 63-111: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.565, -6.574, 0.051, 0.071 ID 64-114: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.776, -6.795, 0.016, 0.275 54.607, 0.693, 2.918, -21.4, 5.5s ID 65-116: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.986, -7.290, 0.003, 0.055 4.274, 0.998, 0.018, -0.2, 4.7s ID 66-119: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.986, -7.290, 0.003, 0.079 4.274, 0.998, 0.018, -0.2, 4.2s ID 67-120: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.427, -6.793, 0.070, 0.092 ID 68-123: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.985, -7.289, 0.004, 0.061 4.273, 0.998, 0.018, -0.2, 5.0s [best-energy-ok] ID 69-124: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.409, -6.876, 0.045, 0.477 ID 70-125: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.390, -6.911, 0.033, 0.076 ID 71-127: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.985, -7.289, 0.004, 0.092 4.274, 0.998, 0.018, -0.2, 3.8s ID 72-130: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.471, -6.731, 0.017, 0.304 ID 73-131: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.417, -6.099, 0.015, 0.099 ID 74-136: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.735, -6.553, 0.038, 0.085 ID 75-137: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.986, -7.289, 0.003, 0.098 4.340, 0.998, 0.018, -0.2, 11.7s ID 76-138: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.410, -6.883, 0.036, 0.460 ID 77-139: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.496, -6.769, 0.064, 0.416 ID 78-140: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.963, -6.846, 0.020, 0.478 4.405, 0.998, 0.019, -0.3, 4.6s ID 79-142: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.985, -7.289, 0.005, 0.091 4.274, 0.998, 0.018, -0.2, 4.7s ID 80-144: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.974, -6.878, 0.011, 0.086 4.949, 0.997, 0.024, -0.5, 4.2s ID 81-148: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.584, -6.827, 0.056, 0.054 ID 82-150: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.740, -5.936, 0.024, 0.070 ID 83-153: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.985, -7.289, 0.004, 0.088 4.284, 0.998, 0.018, -0.2, 4.4s ID 84-154: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.986, -7.290, 0.000, 0.098 4.274, 0.998, 0.018, -0.2, 4.7s ID 85-155: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.971, -6.877, 0.010, 0.088 5.135, 0.997, 0.026, -0.6, 4.3s ID 86-156: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.720, -5.802, 0.194, 0.094 ID 87-157: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.432, -6.791, 0.071, 0.079 ID 88-158: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.432, -5.492, 0.049, 0.089 ID 89-159: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.724, -6.559, 0.038, 0.095 ID 90-160: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.817, -6.711, 0.044, 0.085 54.717, 0.692, 2.930, -21.4, 4.7s ID 91-161: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.986, -7.289, 0.004, 0.073 4.274, 0.998, 0.018, -0.2, 4.5s ID 92-166: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.736, -6.561, 0.033, 0.070 ID 93-168: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.975, -6.877, 0.011, 0.096 5.023, 0.997, 0.025, -0.5, 4.2s ID 94-169: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.410, -6.867, 0.039, 0.445 ID 95-170: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.529, -6.313, 0.112, 0.394 ID 96-171: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.986, -7.290, 0.002, 0.051 4.285, 0.998, 0.018, -0.2, 4.9s ID 97-172: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.375, -6.916, 0.035, 0.067 ID 98-173: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.575, -6.828, 0.057, 0.078 ID 99-174: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.984, -7.285, 0.000, 0.273 4.357, 0.998, 0.019, -0.2, 4.7s ID 100-176: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.986, -7.289, 0.002, 0.078 4.273, 0.998, 0.018, -0.2, 4.6s ID 101-177: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.974, -6.878, 0.011, 0.094 4.353, 0.998, 0.019, -0.2, 4.5s ID 102-181: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.973, -6.878, 0.012, 0.085 4.351, 0.998, 0.019, -0.2, 4.8s ID 103-187: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.642, -6.557, 0.084, 0.165 ID 104-188: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.968, -6.862, 0.010, 0.499 4.353, 0.998, 0.019, -0.2, 4.5s ID 105-191: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.862, -6.411, 0.068, 0.073 51.770, 0.724, 2.623, -20.1, 2.7s ID 106-192: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.387, -6.910, 0.032, 0.082 ID 107-193: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.862, -7.068, 0.026, 0.097 34.598, 0.877, 1.171, -12.8, 4.3s ID 108-194: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.570, -6.582, 0.077, 0.074 ID 109-198: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.375, -6.914, 0.036, 0.070 ID 110-199: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.579, -6.819, 0.006, 0.055 ID 111-201: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.688, -6.826, 0.017, 0.096 ID 112-204: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.986, -7.290, 0.002, 0.077 4.274, 0.998, 0.018, -0.2, 5.6s ID 113-205: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.445, -6.825, 0.076, 0.073 ID 114-206: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.985, -7.289, 0.005, 0.069 4.285, 0.998, 0.018, -0.2, 4.9s ID 115-207: * 45 9 148 R-3 5.48 3a 18f 18f 6c , vol=848.0 ų 0.427, -6.792, 0.069, 0.117 Metrics: Wr=4.2726, R2=0.9981, Chi2=0.0179, score=-0.2154, accepted=True, E=-7.2894, dE=0.0004 Early stop: excellent solution found. Final refinement results: Wr=4.2726, R2=0.9981, Chi2=0.0179 Best structure saved to 0510/cifs/Match_LiMo6S6Se2_148.cif Accepted solution: spg=148, Wr=4.2726, R2=0.9981, Chi2=0.0179, score=-0.2154, E=-7.2894, dE=0.0004, Good fit found early: spg=148, R2=0.9981, Chi2=0.0179, dE_global=0.0004. Stopping search after pair 1/3 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 1m 53.0s 2) Structure inference: 43m 42.9s Total: 45m 35.9s Best solution: spg=148, Wr=4.2726, R2=0.9981, Chi2=0.0179, score=-0.2154, E=-7.2894, dE=0.0004, Return best result in spg=148. Best inferred-SG score observed: -0.2154