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Cu4Nb5Si4_87
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu4Nb5Si4
Crystal Systemtetragonal
Input SG87
Solved SG87
R20.9984
Chi20.0204
Rwp/Wr3.9418
Statusaccepted
Valid Structures118
Candidates1
Total Time1h 11m 52.8s
Search Details
Phase 1 SGs160
Phase 2 Pairs1
Refined Structures78
Refine Failures6
Reached maximum structure limit and Stop further generation.
Log Preview
ID 36-59: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.853, -7.003, 0.067, 0.088 22.864, 0.946, 0.688, -7.9, 23.4s ID 37-60: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.847, -6.858, 0.050, 0.086 53.426, 0.704, 3.756, -21.1, 20.7s ID 38-62: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.855, -7.175, 0.014, 0.055 51.345, 0.726, 3.469, -20.1, 21.9s ID 39-64: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.983, -7.325, 0.002, 0.092 3.942, 0.998, 0.020, -0.1, 3.0s [best-energy-ok] ID 40-68: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.906, -6.972, 0.039, 0.086 12.848, 0.983, 0.217, -3.7, 26.3s ID 41-69: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.865, -6.859, 0.062, 0.070 50.821, 0.732, 3.399, -19.9, 30.1s ID 42-74: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.903, -6.970, 0.061, 0.098 14.489, 0.978, 0.276, -4.4, 10.2s ID 43-75: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.890, -6.960, 0.071, 0.080 27.488, 0.922, 0.994, -9.8, 48.6s ID 44-76: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.693, -6.817, 0.089, 0.089 ID 45-78: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.840, -6.884, 0.059, 0.063 58.653, 0.643, 4.527, -23.4, 11.8s ID 46-79: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.833, -6.802, 0.076, 0.064 50.996, 0.730, 3.422, -20.0, 37.5s ID 47-80: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.827, -6.872, 0.079, 0.082 53.971, 0.698, 3.833, -21.3, 11.3s ID 48-81: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.686, -6.441, 0.166, 0.071 ID 49-82: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.900, -6.673, 0.085, 0.065 24.417, 0.938, 0.785, -8.5, 28.4s ID 50-83: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.850, -6.875, 0.045, 0.083 51.243, 0.728, 3.455, -20.1, 15.8s ID 51-84: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.831, -6.870, 0.072, 0.083 53.979, 0.698, 3.834, -21.3, 17.8s ID 52-85: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.784, -6.412, 0.162, 0.092 62.280, 0.597, 5.104, -25.0, 19.4s ID 53-87: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.855, -7.175, 0.013, 0.063 51.531, 0.724, 3.494, -20.2, 17.8s ID 54-88: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.569, -6.375, 0.221, 0.068 ID 55-90: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.765, -7.051, 0.041, 0.065 72.779, 0.450, 6.970, -29.8, 3.7s ID 56-92: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.853, -7.175, 0.014, 0.091 51.756, 0.722, 3.525, -20.3, 17.6s ID 57-93: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.713, -5.842, 0.266, 0.053 ID 58-94: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.982, -7.324, 0.004, 0.076 4.044, 0.998, 0.022, -0.1, 3.3s ID 59-95: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.842, -6.875, 0.050, 0.091 52.395, 0.715, 3.613, -20.6, 19.8s ID 60-96: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.545, -5.658, 0.295, 0.022 ID 61-98: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.923, -6.673, 0.095, 0.071 23.429, 0.943, 0.722, -8.1, 46.4s ID 62-99: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.932, -6.928, 0.070, 0.074 12.704, 0.983, 0.212, -3.6, 17.5s ID 63-100: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.830, -6.802, 0.077, 0.064 51.433, 0.725, 3.481, -20.2, 20.9s Refinement failed; continuing search without refined metrics. ID 64-103: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.942, -6.674, 0.107, 0.084 [refine-failed] ID 65-104: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.854, -7.175, 0.014, 0.076 51.399, 0.726, 3.477, -20.2, 28.3s ID 66-106: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.875, -6.673, 0.078, 0.059 56.230, 0.672, 4.161, -22.3, 13.5s ID 67-108: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.709, -6.629, 0.204, 0.090 Refinement failed; continuing search without refined metrics. ID 68-109: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.842, -7.003, 0.069, 0.089 [refine-failed] ID 69-110: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.982, -7.324, 0.003, 0.062 4.045, 0.998, 0.022, -0.1, 10.5s ID 70-112: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.702, -6.628, 0.204, 0.092 ID 71-113: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.598, -6.374, 0.223, 0.090 ID 72-114: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.457, -6.401, 0.179, 0.057 ID 73-115: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.764, -6.091, 0.254, 0.061 ID 74-116: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.712, -6.629, 0.203, 0.092 ID 75-117: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.878, -7.054, 0.036, 0.036 18.438, 0.965, 0.447, -6.0, 43.3s ID 76-118: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.834, -6.801, 0.076, 0.074 50.455, 0.736, 3.350, -19.7, 42.3s ID 77-119: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.711, -6.457, 0.097, 0.080 ID 78-120: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.941, -6.928, 0.066, 0.075 13.226, 0.982, 0.230, -3.9, 14.4s ID 79-122: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.875, -6.673, 0.078, 0.059 56.233, 0.672, 4.161, -22.3, 16.4s ID 80-124: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.983, -7.324, 0.003, 0.081 4.046, 0.998, 0.022, -0.1, 3.3s ID 81-125: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.871, -6.857, 0.063, 0.080 17.673, 0.968, 0.411, -5.7, 53.0s ID 82-127: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.908, -6.969, 0.060, 0.071 14.879, 0.977, 0.291, -4.5, 14.1s ID 83-128: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.855, -7.175, 0.015, 0.065 51.087, 0.729, 3.435, -20.0, 15.4s ID 84-129: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.690, -6.441, 0.166, 0.067 ID 85-130: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.871, -6.977, 0.050, 0.071 16.463, 0.972, 0.357, -5.2, 14.2s ID 86-132: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.855, -7.175, 0.014, 0.084 51.431, 0.726, 3.481, -20.2, 17.7s ID 87-134: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.522, -6.419, 0.212, 0.070 ID 88-135: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.906, -7.045, 0.042, 0.205 18.041, 0.966, 0.428, -5.9, 23.5s ID 89-136: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.980, -7.325, 0.003, 0.079 3.946, 0.998, 0.020, -0.1, 3.2s ID 90-137: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.855, -7.175, 0.013, 0.079 51.688, 0.723, 3.516, -20.3, 17.2s ID 91-140: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.982, -7.325, 0.004, 0.082 4.047, 0.998, 0.022, -0.1, 3.5s ID 92-141: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.825, -6.873, 0.087, 0.059 53.540, 0.703, 3.772, -21.1, 19.1s ID 93-145: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.940, -6.929, 0.067, 0.081 12.229, 0.984, 0.197, -3.5, 17.1s ID 94-146: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.632, -6.763, 0.096, 0.071 ID 95-147: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.689, -6.440, 0.168, 0.094 ID 96-148: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.880, -7.054, 0.036, 0.082 18.100, 0.966, 0.431, -5.9, 49.3s ID 97-149: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.526, -6.419, 0.212, 0.065 ID 98-151: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.932, -6.963, 0.046, 0.087 12.840, 0.983, 0.217, -3.7, 3.8s ID 99-152: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.890, -6.976, 0.037, 0.074 12.611, 0.983, 0.209, -3.6, 26.6s ID 100-153: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.427, -6.181, 0.183, 0.060 ID 101-154: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.672, -6.413, 0.107, 0.094 ID 102-155: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.894, -7.046, 0.041, 0.256 16.501, 0.972, 0.358, -5.2, 10.7s ID 103-156: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.716, -6.630, 0.203, 0.089 ID 104-157: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.884, -7.053, 0.037, 0.061 18.185, 0.966, 0.435, -5.9, 28.8s ID 105-158: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.899, -7.047, 0.040, 0.243 18.472, 0.965, 0.449, -6.0, 36.1s ID 106-159: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.862, -6.875, 0.076, 0.063 51.811, 0.721, 3.533, -20.3, 3.5s ID 107-162: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.458, -6.400, 0.178, 0.092 ID 108-163: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.854, -6.874, 0.040, 0.075 51.253, 0.727, 3.457, -20.1, 18.2s ID 109-166: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.816, -6.630, 0.094, 0.293 72.793, 0.450, 6.973, -29.8, 8.7s ID 110-167: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.845, -6.876, 0.047, 0.071 51.886, 0.721, 3.543, -20.4, 18.8s ID 111-168: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.871, -7.054, 0.033, 0.062 16.694, 0.971, 0.367, -5.3, 52.6s ID 112-170: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.849, -7.003, 0.068, 0.095 23.235, 0.944, 0.710, -8.0, 47.5s ID 113-171: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.862, -6.858, 0.057, 0.071 51.816, 0.721, 3.533, -20.4, 17.3s ID 114-172: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.457, -6.400, 0.178, 0.097 ID 115-173: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.877, -6.975, 0.056, 0.065 16.665, 0.971, 0.365, -5.3, 28.7s ID 116-174: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.940, -6.928, 0.067, 0.078 12.505, 0.984, 0.206, -3.6, 17.8s ID 117-175: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.779, -6.679, 0.085, 0.086 ID 118-176: * 26 8 87 I4/m 7.27 8h 8h 2b 8h , vol=379.6 ų 0.888, -6.960, 0.070, 0.095 21.489, 0.952, 0.608, -7.3, 59.2s Metrics: Wr=3.9418, R2=0.9984, Chi2=0.0204, score=-0.0832, accepted=True, E=-7.3246, dE=0.0001 Early stop: excellent solution found. Final refinement results: Wr=3.9418, R2=0.9984, Chi2=0.0204 Best structure saved to 0510/cifs/Match_Cu4Nb5Si4_87.cif Accepted solution: spg=87, Wr=3.9418, R2=0.9984, Chi2=0.0204, score=-0.0832, E=-7.3246, dE=0.0001, Good fit found early: spg=87, R2=0.9984, Chi2=0.0204, dE_global=0.0001. Stopping search after pair 1/1 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 14m 20.9s 2) Structure inference: 57m 31.8s Total: 1h 11m 52.8s Best solution: spg=87, Wr=3.9418, R2=0.9984, Chi2=0.0204, score=-0.0832, E=-7.3246, dE=0.0001, Return best result in spg=87. Best inferred-SG score observed: -0.0832