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Cu3GeMg2_38
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaCu3GeMg2
Crystal Systemorthorhombic
Input SG38
Solved SG9
R20.9986
Chi20.0387
Rwp/Wr3.5745
Statusaccepted
Valid Structures102
Candidates204
Total Time32m 15.7s
Search Details
Phase 1 SGs57
Phase 2 Pairs69
Refined Structures98
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 18-26: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.986, -3.547, 0.011, 0.077 3.629, 0.999, 0.040, 0.0, 3.4s ID 19-27: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.987, -3.547, 0.011, 0.059 3.616, 0.999, 0.040, 0.0, 4.7s [best-energy-ok] ID 20-29: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.890, -3.387, 0.010, 0.091 72.236, 0.434, 15.801, -31.4, 1.9s ID 21-30: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.888, -3.385, 0.013, 0.089 71.150, 0.451, 15.329, -30.8, 2.3s ID 22-31: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.912, -3.376, 0.015, 0.074 62.990, 0.569, 12.015, -26.7, 2.6s ID 23-32: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.987, -3.547, 0.010, 0.073 3.618, 0.999, 0.040, 0.0, 4.3s ID 24-33: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.987, -3.547, 0.011, 0.071 3.615, 0.999, 0.040, 0.0, 4.3s [best-energy-ok] ID 25-34: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.859, -3.388, 0.001, 0.054 74.104, 0.404, 16.628, -32.4, 4.5s ID 26-35: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.895, -3.353, 0.022, 0.076 69.002, 0.483, 14.417, -29.8, 4.9s ID 27-36: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.887, -3.385, 0.016, 0.090 71.131, 0.451, 15.321, -30.8, 2.1s ID 28-37: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.831, -3.337, 0.007, 0.081 80.082, 0.304, 19.419, -35.5, 7.6s ID 29-38: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.897, -3.391, 0.006, 0.087 59.715, 0.613, 10.798, -25.1, 2.8s ID 30-39: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.963, -3.369, 0.014, 0.074 14.687, 0.977, 0.653, -4.5, 4.4s ID 31-40: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.903, -3.390, 0.006, 0.092 56.776, 0.650, 9.761, -23.7, 8.8s ID 32-41: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.630, -3.157, 0.090, 0.076 ID 33-43: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.895, -3.393, 0.010, 0.051 65.165, 0.539, 12.859, -27.8, 1.8s ID 34-44: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.986, -3.548, 0.011, 0.043 3.652, 0.999, 0.040, 0.0, 4.0s ID 35-46: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.905, -3.353, 0.011, 0.086 62.356, 0.578, 11.774, -26.4, 2.9s ID 36-47: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.895, -3.393, 0.010, 0.056 64.990, 0.542, 12.790, -27.7, 1.8s ID 37-48: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.874, -3.394, 0.000, 0.058 70.736, 0.457, 15.151, -30.6, 6.7s ID 38-50: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.985, -3.548, 0.009, 0.050 5.646, 0.997, 0.097, -0.8, 4.9s ID 39-51: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.852, -3.400, 0.002, 0.088 76.539, 0.364, 17.739, -33.6, 2.8s ID 40-52: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.859, -3.339, 0.037, 0.085 71.805, 0.440, 15.613, -31.2, 2.2s ID 41-53: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.910, -3.383, 0.016, 0.078 65.948, 0.528, 13.169, -28.2, 2.2s ID 42-54: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.908, -3.378, 0.022, 0.091 67.166, 0.510, 13.660, -28.8, 3.2s ID 43-55: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.860, -3.399, 0.002, 0.084 74.570, 0.396, 16.838, -32.6, 2.9s ID 44-56: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.886, -3.352, 0.026, 0.088 65.449, 0.535, 12.971, -28.0, 2.2s ID 45-57: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.709, 0.310, 0.044, 0.213 ID 46-58: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.950, -3.370, 0.013, 0.086 13.810, 0.979, 0.577, -4.2, 7.3s ID 47-59: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.712, 0.463, 0.014, 0.315 ID 48-60: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.986, -3.526, 0.012, 0.095 5.176, 0.997, 0.081, -0.6, 4.8s ID 49-61: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.848, -3.350, 0.038, 0.073 67.600, 0.504, 13.838, -29.1, 2.0s ID 50-62: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.904, -3.378, 0.006, 0.075 63.227, 0.566, 12.105, -26.9, 1.8s ID 51-63: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.986, -3.546, 0.010, 0.090 3.647, 0.999, 0.040, 0.0, 4.4s ID 52-65: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.904, -3.390, 0.007, 0.085 56.433, 0.654, 9.643, -23.5, 1.8s ID 53-66: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.961, -3.360, 0.010, 0.084 14.477, 0.977, 0.635, -4.5, 6.1s ID 54-68: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.985, -3.547, 0.009, 0.061 5.545, 0.997, 0.093, -0.7, 5.0s ID 55-69: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.917, -3.402, 0.014, 0.085 65.093, 0.540, 12.830, -27.8, 1.9s ID 56-71: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.918, -3.387, 0.018, 0.076 66.055, 0.526, 13.212, -28.3, 4.3s ID 57-73: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.955, -3.367, 0.014, 0.079 20.153, 0.956, 1.230, -6.9, 4.4s ID 58-74: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.912, -3.378, 0.013, 0.080 62.768, 0.572, 11.930, -26.6, 1.7s ID 59-76: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.853, -3.399, 0.002, 0.085 75.950, 0.374, 17.467, -33.3, 6.0s ID 60-78: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.985, -3.548, 0.009, 0.049 5.621, 0.997, 0.096, -0.8, 4.5s ID 61-80: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.823, -3.346, 0.043, 0.067 68.278, 0.494, 14.117, -29.4, 2.2s ID 62-81: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.987, -3.547, 0.011, 0.088 3.617, 0.999, 0.040, 0.0, 4.2s ID 63-82: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.829, -3.345, 0.041, 0.066 68.008, 0.498, 14.005, -29.3, 2.0s ID 64-83: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.884, -3.380, 0.001, 0.078 65.152, 0.539, 12.854, -27.8, 10.4s ID 65-84: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.888, -3.387, 0.012, 0.065 66.491, 0.520, 13.387, -28.5, 1.7s ID 66-85: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.842, -3.261, 0.079, 0.068 69.830, 0.471, 14.766, -30.2, 14.8s ID 67-87: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.915, -3.371, 0.007, 0.094 53.738, 0.687, 8.744, -22.2, 2.1s ID 68-88: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.868, -3.395, 0.004, 0.096 69.135, 0.481, 14.473, -29.8, 2.3s ID 69-89: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.655, 0.361, 0.028, 0.353 ID 70-90: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.986, -3.526, 0.012, 0.089 5.172, 0.997, 0.081, -0.6, 4.9s ID 71-92: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.986, -3.526, 0.012, 0.048 5.138, 0.997, 0.080, -0.6, 4.5s ID 72-93: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.986, -3.526, 0.012, 0.070 5.127, 0.997, 0.080, -0.6, 4.6s ID 73-94: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.885, -3.353, 0.022, 0.061 69.812, 0.471, 14.758, -30.2, 5.0s ID 74-95: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.849, -3.401, 0.003, 0.062 77.609, 0.346, 18.238, -34.2, 1.9s ID 75-96: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.881, -3.390, 0.001, 0.091 68.340, 0.493, 14.142, -29.4, 2.3s ID 76-97: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.916, -3.382, 0.016, 0.080 65.947, 0.528, 13.169, -28.2, 1.9s ID 77-98: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.987, -3.547, 0.010, 0.074 3.623, 0.999, 0.040, 0.0, 4.0s ID 78-99: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.862, -3.395, 0.004, 0.064 70.761, 0.457, 15.162, -30.7, 2.2s ID 79-100: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.862, -3.396, 0.002, 0.073 72.366, 0.432, 15.858, -31.5, 2.5s ID 80-102: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.842, -3.405, 0.012, 0.078 75.915, 0.375, 17.451, -33.3, 4.9s ID 81-103: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.960, -3.370, 0.011, 0.069 13.085, 0.981, 0.518, -3.9, 8.8s ID 82-104: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.880, -3.376, 0.013, 0.087 72.118, 0.436, 15.749, -31.3, 2.2s ID 83-105: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.986, -3.547, 0.010, 0.092 3.614, 0.999, 0.040, 0.0, 4.3s [best-energy-ok] ID 84-106: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.885, -3.378, 0.012, 0.074 71.534, 0.445, 15.495, -31.0, 1.9s ID 85-107: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.962, -3.364, 0.014, 0.051 14.807, 0.976, 0.664, -4.6, 4.2s ID 86-108: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.884, -3.379, 0.004, 0.078 73.123, 0.420, 16.191, -31.9, 1.9s ID 87-109: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.866, -3.393, 0.001, 0.081 71.737, 0.441, 15.583, -31.1, 2.2s ID 88-110: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.936, -3.359, 0.010, 0.076 24.256, 0.936, 1.782, -8.7, 4.0s ID 89-112: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.986, -3.526, 0.012, 0.076 5.164, 0.997, 0.081, -0.6, 4.7s ID 90-113: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.924, -3.375, 0.010, 0.082 55.877, 0.661, 9.454, -23.2, 1.6s ID 91-114: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.986, -3.526, 0.012, 0.074 30.018, 0.902, 2.729, -11.2, 2.9s ID 92-115: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.856, -3.401, 0.002, 0.077 76.985, 0.357, 17.947, -33.8, 2.0s ID 93-116: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.985, -3.547, 0.009, 0.086 24.317, 0.936, 1.791, -8.7, 3.1s ID 94-117: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.848, -3.272, 0.044, 0.092 74.814, 0.393, 16.948, -32.7, 15.6s ID 95-118: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.859, -3.395, 0.000, 0.064 75.407, 0.383, 17.218, -33.0, 8.9s ID 96-119: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.885, -3.351, 0.035, 0.081 64.777, 0.545, 12.706, -27.6, 2.3s ID 97-120: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.887, -3.353, 0.023, 0.073 69.961, 0.469, 14.821, -30.2, 5.8s ID 98-121: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.929, -3.355, 0.009, 0.096 23.455, 0.940, 1.666, -8.3, 4.5s ID 99-122: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.984, -3.547, 0.009, 0.081 5.736, 0.996, 0.100, -0.8, 5.1s ID 100-124: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.840, -3.380, 0.004, 0.070 78.071, 0.338, 18.456, -34.4, 2.2s ID 101-125: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.919, -3.401, 0.013, 0.084 64.425, 0.550, 12.568, -27.5, 2.1s ID 102-126: * 24 22 9 Cc 5.67 4a 4a 4a 4a 4a 4a , vol=365.2 ų 0.986, -3.547, 0.010, 0.097 3.574, 0.999, 0.039, 0.1, 4.2s [best-energy-ok] Metrics: Wr=3.5745, R2=0.9986, Chi2=0.0387, score=0.0604, accepted=True, E=-3.5466, dE=0.0011 Early stop: excellent solution found. Final refinement results: Wr=3.5745, R2=0.9986, Chi2=0.0387 Best structure saved to 0510/cifs/Match_Cu3GeMg2_9.cif Accepted solution: spg=9, Wr=3.5745, R2=0.9986, Chi2=0.0387, score=0.0604, E=-3.5466, dE=0.0011, Good fit found early: spg=9, R2=0.9986, Chi2=0.0387, dE_global=0.0011. Stopping search after pair 1/69 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 48.7s 2) Structure inference: 26m 26.9s Total: 32m 15.7s Best solution: spg=9, Wr=3.5745, R2=0.9986, Chi2=0.0387, score=0.0604, E=-3.5466, dE=0.0011, Return best result in spg=9. Best inferred-SG score observed: 0.0604