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Fe9Ho2Si3_38
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaFe9Ho2Si3
Crystal Systemorthorhombic
Input SG38
Solved SG38
R20.997
Chi20.0652
Rwp/Wr5.2705
Statusaccepted
Valid Structures85
Candidates44
Total Time1h 13m 33.5s
Search Details
Phase 1 SGs65
Phase 2 Pairs20
Refined Structures82
Refine Failures1
Reached maximum structure limit and Stop further generation.
Log Preview
ID 13-32: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.790, -7.199, 0.019, 0.087 75.325, 0.396, 13.310, -32.2, 14.2s ID 14-34: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.774, -7.328, 0.032, 0.072 78.759, 0.340, 14.551, -33.9, 4.1s ID 15-35: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.913, -7.124, 0.069, 0.064 23.194, 0.943, 1.262, -8.1, 38.6s ID 16-39: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.800, -7.402, 0.022, 0.094 72.466, 0.441, 12.319, -30.8, 7.8s ID 17-46: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.756, -7.277, 0.043, 0.070 85.277, 0.226, 17.059, -37.2, 2.3s ID 18-57: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.856, -5.613, 0.011, 0.402 50.497, 0.729, 5.982, -20.3, 7.9s ID 19-59: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.797, -7.149, 0.078, 0.052 75.807, 0.389, 13.480, -32.4, 24.7s ID 20-63: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.930, -7.308, 0.039, 0.079 22.077, 0.948, 1.143, -7.6, 5.8s ID 21-68: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.768, -7.241, 0.026, 0.079 77.284, 0.365, 14.011, -33.2, 5.5s ID 22-69: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.902, -7.152, 0.060, 0.095 56.902, 0.656, 7.595, -23.3, 56.8s ID 23-71: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.831, -7.349, 0.039, 0.080 69.273, 0.490, 11.257, -29.2, 5.3s ID 24-73: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.791, -7.410, 0.022, 0.088 72.870, 0.435, 12.456, -31.0, 23.7s ID 25-78: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.782, -7.258, 0.021, 0.079 70.425, 0.472, 11.634, -29.8, 48.1s ID 26-79: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.863, -7.098, 0.073, 0.089 58.701, 0.633, 8.083, -24.1, 54.4s ID 27-83: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.789, -7.366, 0.024, 0.082 73.709, 0.422, 12.745, -31.4, 59.8s ID 28-87: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.796, -7.149, 0.077, 0.040 74.646, 0.407, 13.071, -31.9, 5.5s ID 29-89: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.797, -7.269, 0.036, 0.064 77.777, 0.356, 14.190, -33.4, 2.2s ID 30-93: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.761, -7.303, 0.037, 0.096 77.339, 0.364, 14.031, -33.2, 41.1s ID 31-99: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.770, -7.046, 0.043, 0.097 77.801, 0.356, 14.199, -33.4, 10.6s Refinement failed; continuing search without refined metrics. ID 32-103: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.817, -7.168, 0.080, 0.063 [refine-failed] ID 33-111: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.833, -7.256, 0.019, 0.095 66.175, 0.534, 10.272, -27.7, 19.9s ID 34-116: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.797, -7.298, 0.025, 0.080 77.492, 0.361, 14.086, -33.3, 2.8s ID 35-118: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.699, -7.112, 0.055, 0.088 ID 36-123: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.794, -7.268, 0.035, 0.078 77.661, 0.358, 14.148, -33.4, 7.2s ID 37-124: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.815, -6.965, 0.087, 0.096 68.451, 0.502, 10.991, -28.8, 31.2s ID 38-125: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.828, -7.280, 0.053, 0.058 69.308, 0.489, 11.268, -29.2, 4.6s ID 39-127: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.726, -6.902, 0.118, 0.077 ID 40-128: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.815, -7.274, 0.024, 0.095 75.650, 0.391, 13.425, -32.4, 2.4s ID 41-130: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.745, -7.417, 0.026, 0.066 81.798, 0.288, 15.695, -35.4, 2.8s ID 42-132: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.817, -7.285, 0.076, 0.083 74.250, 0.414, 12.932, -31.7, 3.3s ID 43-133: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.751, -7.277, 0.044, 0.086 86.368, 0.206, 17.498, -37.7, 2.3s ID 44-141: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.879, -7.208, 0.054, 0.068 59.031, 0.629, 8.174, -24.3, 4.3s ID 45-143: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.748, -7.417, 0.026, 0.077 78.582, 0.343, 14.485, -33.8, 16.9s ID 46-145: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.805, -7.298, 0.025, 0.095 76.842, 0.372, 13.851, -32.9, 2.7s ID 47-152: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.819, -7.146, 0.049, 0.070 71.007, 0.464, 11.827, -30.1, 11.6s ID 48-155: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.789, -7.286, 0.018, 0.077 78.947, 0.337, 14.620, -34.0, 2.2s ID 49-159: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.780, -7.061, 0.115, 0.090 73.437, 0.426, 12.651, -31.3, 3.6s ID 50-163: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.913, -7.228, 0.043, 0.069 53.810, 0.692, 6.792, -21.8, 26.3s ID 51-164: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.755, -7.437, 0.021, 0.082 78.043, 0.352, 14.288, -33.5, 16.5s ID 52-167: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.883, -7.197, 0.091, 0.084 60.026, 0.617, 8.452, -24.8, 29.9s ID 53-170: * 28 24 5 C2 7.97 4c 4c 4c 4c 2a 4c 4c 2a , vol=382.0 ų 0.807, -7.400, 0.025, 0.050 72.894, 0.435, 12.464, -31.0, 4.9s Metrics: Wr=68.6434, R2=0.4987, Chi2=11.0531, score=-28.9199, accepted=False, E=-7.3472, dE=0.0902 Final refinement results: Wr=68.6434, R2=0.4987, Chi2=11.0531 Best structure saved to 0510/cifs/Match_Fe9Ho2Si3_5.cif [Pair 5/20] vol=382.0 ų, spg=8, dims= 12.552 10.048 3.823 52.390: 1 WP choices. WP #1: spg=8, count=2, dof=23, n_wps=9, wyckoff=[['4b', '4b', '4b', '2a', '2a', '2a'], ['4b'], ['4b', '2a']] [Pair 6/20] vol=381.4 ų, spg=38, dims= 3.819 10.049 9.939: 2 WP choices. WP #1: spg=38, count=1, dof=14, n_wps=8, wyckoff=[['4e', '4e', '4d', '4d', '2b'], ['4d'], ['4e', '2a']] ID 54-3: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 4d 4e 2a , vol=381.4 ų 0.767, -7.225, 0.040, 0.071 79.328, 0.331, 14.762, -34.2, 2.5s ID 55-9: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 4d 4e 2a , vol=381.4 ų 0.744, -7.057, 0.064, 0.052 80.794, 0.306, 15.312, -34.9, 2.7s ID 56-15: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 4d 4e 2a , vol=381.4 ų 0.910, -7.196, 0.049, 0.080 54.448, 0.685, 6.954, -22.1, 2.0s ID 57-19: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 4d 4e 2a , vol=381.4 ų 0.789, -7.328, 0.013, 0.044 72.367, 0.443, 12.285, -30.7, 4.1s ID 58-20: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 4d 4e 2a , vol=381.4 ų 0.818, -7.127, 0.031, 0.069 70.582, 0.470, 11.686, -29.9, 2.5s ID 59-35: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 4d 4e 2a , vol=381.4 ų 0.702, -7.137, 0.046, 0.098 87.173, 0.192, 17.826, -38.1, 2.0s ID 60-37: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 4d 4e 2a , vol=381.4 ų 0.859, -7.141, 0.033, 0.098 72.136, 0.446, 12.207, -30.6, 2.0s ID 61-48: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 4d 4e 2a , vol=381.4 ų 0.867, -7.136, 0.063, 0.068 62.788, 0.581, 9.248, -26.1, 2.9s ID 62-51: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 4d 4e 2a , vol=381.4 ų 0.791, -7.328, 0.013, 0.090 72.494, 0.441, 12.328, -30.8, 2.8s ID 63-69: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 4d 4e 2a , vol=381.4 ų 0.799, -7.252, 0.044, 0.059 73.048, 0.432, 12.517, -31.1, 2.6s ID 64-70: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 4d 4e 2a , vol=381.4 ų 0.861, -7.090, 0.053, 0.086 69.580, 0.485, 11.357, -29.4, 4.1s ID 65-79: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 4d 4e 2a , vol=381.4 ų 0.799, -7.090, 0.047, 0.079 76.996, 0.369, 13.907, -33.0, 10.3s ID 66-85: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 4d 4e 2a , vol=381.4 ų 0.787, -7.038, 0.049, 0.081 72.178, 0.446, 12.221, -30.6, 24.9s ID 67-88: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 4d 4e 2a , vol=381.4 ų 0.784, -7.328, 0.012, 0.074 72.974, 0.434, 12.492, -31.0, 3.2s ID 68-94: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 4d 4e 2a , vol=381.4 ų 0.821, -7.127, 0.029, 0.069 68.860, 0.496, 11.123, -29.0, 17.2s ID 69-104: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 4d 4e 2a , vol=381.4 ų 0.784, -7.328, 0.012, 0.081 73.424, 0.426, 12.646, -31.3, 2.9s ID 70-109: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 4d 4e 2a , vol=381.4 ų 0.823, -7.038, 0.118, 0.088 67.659, 0.513, 10.738, -28.4, 3.3s ID 71-110: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 4d 4e 2a , vol=381.4 ų 0.818, -6.986, 0.070, 0.089 70.028, 0.478, 11.503, -29.6, 2.5s ID 72-118: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 4d 4e 2a , vol=381.4 ų 0.749, -7.225, 0.046, 0.078 80.126, 0.317, 15.060, -34.6, 3.2s WP #2: spg=38, count=1, dof=14, n_wps=9, wyckoff=[['4e', '4e', '4d', '4d', '2b'], ['2b', '2a'], ['4d', '2b']] ID 73-3: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 2b 2a 4d 2b , vol=381.4 ų 0.833, -7.415, 0.024, 0.085 69.367, 0.488, 11.287, -29.3, 1.5s [best-energy-ok] ID 74-5: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 2b 2a 4d 2b , vol=381.4 ų 0.975, -7.423, 0.015, 0.062 6.349, 0.996, 0.095, -1.1, 4.3s [best-energy-ok] ID 75-19: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 2b 2a 4d 2b , vol=381.4 ų 0.844, -7.269, 0.015, 0.098 71.759, 0.452, 12.079, -30.4, 1.8s ID 76-31: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 2b 2a 4d 2b , vol=381.4 ų 0.973, -7.526, 0.000, 0.087 6.318, 0.996, 0.094, -1.1, 6.6s [best-energy-ok] ID 77-35: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 2b 2a 4d 2b , vol=381.4 ų 0.981, -7.572, 0.005, 0.096 5.538, 0.997, 0.072, -0.7, 3.3s [best-energy-ok] ID 78-48: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 2b 2a 4d 2b , vol=381.4 ų 0.800, -7.373, 0.031, 0.089 75.248, 0.398, 13.282, -32.2, 1.6s ID 79-51: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 2b 2a 4d 2b , vol=381.4 ų 0.850, -7.310, 0.021, 0.057 70.150, 0.476, 11.544, -29.7, 1.4s ID 80-55: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 2b 2a 4d 2b , vol=381.4 ų 0.860, -7.486, 0.023, 0.091 66.309, 0.532, 10.314, -27.8, 1.6s ID 81-69: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 2b 2a 4d 2b , vol=381.4 ų 0.849, -7.310, 0.021, 0.094 71.424, 0.457, 11.967, -30.3, 1.5s ID 82-88: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 2b 2a 4d 2b , vol=381.4 ų 0.974, -7.423, 0.015, 0.077 6.480, 0.996, 0.099, -1.1, 3.3s ID 83-106: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 2b 2a 4d 2b , vol=381.4 ų 0.885, -7.161, 0.031, 0.078 65.204, 0.548, 9.973, -27.3, 1.7s ID 84-109: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 2b 2a 4d 2b , vol=381.4 ų 0.861, -7.456, 0.005, 0.042 65.769, 0.540, 10.147, -27.5, 2.2s ID 85-120: * 28 17 38 Amm2 7.98 4e 4e 4d 4d 2b 2b 2a 4d 2b , vol=381.4 ų 0.981, -7.572, 0.005, 0.096 5.270, 0.997, 0.065, -0.6, 3.3s [best-energy-ok] Metrics: Wr=5.2705, R2=0.9970, Chi2=0.0652, score=-0.6257, accepted=True, E=-7.5718, dE=0.0002 Early stop: excellent solution found. Final refinement results: Wr=5.2705, R2=0.9970, Chi2=0.0652 Best structure saved to 0510/cifs/Match_Fe9Ho2Si3_38.cif Accepted solution: spg=38, Wr=5.2705, R2=0.9970, Chi2=0.0652, score=-0.6257, E=-7.5718, dE=0.0002, Good fit found early: spg=38, R2=0.9970, Chi2=0.0652, dE_global=0.0002. Stopping search after pair 6/20 and 2 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 8m 41.9s 2) Structure inference: 1h 4m 51.7s Total: 1h 13m 33.5s Best solution: spg=38, Wr=5.2705, R2=0.9970, Chi2=0.0652, score=-0.6257, E=-7.5718, dE=0.0002, Return best result in spg=38. Best inferred-SG score observed: -0.6257