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EuGa2Sb2_62

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaEuGa2Sb2
Crystal Systemorthorhombic
Input SG62
Solved SG33
R20.999
Chi20.0339
Rwp/Wr3.1055
Statusaccepted
Valid Structures149
Candidates23
Total Time1h 29m 31.1s
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Search Details

Phase 1 SGs30
Phase 2 Pairs14
Refined Structures106
Refine Failures11
Reached maximum structure limit and Stop further generation.
Log Preview

ID 70-55: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.900, -5.252, 0.002, 0.090 61.746,  0.592, 13.390, -26.5, 22.9s
  Refinement failed; continuing search without refined metrics.
ID 71-56: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.777, -5.342, 0.012, 0.076 [refine-failed]
ID 72-57: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.768, -5.224, 0.014, 0.066 80.776,  0.302, 22.916, -36.4, 13.8s
ID 73-58: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.765, -5.209, 0.010, 0.078 89.880,  0.136, 28.373, -41.4, 37.7s
ID 74-60: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.763, -5.212, 0.005, 0.048 83.618,  0.252, 24.557, -38.0, 10.5s
ID 75-61: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.781, -5.298, 0.009, 0.079 84.115,  0.243, 24.850, -38.3, 6.3s
ID 76-62: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.848, -5.214, 0.001, 0.089 71.316,  0.456, 17.863, -31.4, 17.2s
ID 77-63: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.832, -5.288, 0.005, 0.076 86.090,  0.207, 26.030, -39.3, 1.9s
ID 78-64: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.830, -5.303, 0.002, 0.061 80.809,  0.301, 22.935, -36.5, 23.9s
ID 79-65: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.774, -5.269, 0.017, 0.041 84.356,  0.239, 24.992, -38.4, 45.8s
ID 80-66: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.717, -5.368, 0.009, 0.086 90.611,  0.122, 28.836, -41.8, 3.0s
ID 81-67: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.815, -5.234, 0.003, 0.082 71.773,  0.449, 18.092, -31.7, 3.2s
  Refinement failed; continuing search without refined metrics.
ID 82-68: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.792, -5.223, 0.006, 0.090 [refine-failed]
  Refinement failed; continuing search without refined metrics.
ID 83-69: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.781, -5.315, 0.005, 0.089 [refine-failed]
ID 84-70: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.739, -5.273, 0.001, 0.074 81.773,  0.285, 23.485, -37.0, 17.0s
ID 85-71: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.813, -5.247, 0.003, 0.060 88.990,  0.153, 27.814, -40.9, 11.5s
ID 86-72: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.984, -5.402, 0.001, 0.067  3.106,  0.999,  0.034, 0.2, 4.4s [best-energy-ok]
ID 87-73: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.695, -5.241, 0.007, 0.092
ID 88-74: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.787, -5.283, 0.008, 0.068 88.984,  0.153, 27.810, -40.9, 34.1s
ID 89-75: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.830, -5.209, 0.002, 0.062 84.183,  0.242, 24.890, -38.3, 2.6s
ID 90-76: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.957, -5.351, 0.000, 0.086 12.397,  0.984,  0.540, -3.6, 7.0s
ID 91-77: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.845, -5.200, 0.012, 0.085 63.039,  0.575, 13.957, -27.1, 3.7s
ID 92-78: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.808, -5.194, 0.019, 0.083 76.166,  0.379, 20.375, -34.0, 2.8s
ID 93-79: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.843, -5.262, 0.001, 0.089 73.149,  0.428, 18.793, -32.4, 3.9s
ID 94-80: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.827, -5.383, 0.009, 0.077 80.969,  0.299, 23.026, -36.5, 25.1s
ID 95-81: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.859, -5.286, 0.006, 0.088 68.256,  0.502, 16.363, -29.8, 3.0s
ID 96-83: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.785, -5.237, 0.006, 0.057 81.154,  0.295, 23.131, -36.6, 18.0s
ID 97-84: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.716, -5.211, 0.018, 0.082 88.157,  0.169, 27.295, -40.5, 46.1s
ID 98-85: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.702, -5.341, 0.006, 0.088 90.159,  0.130, 28.549, -41.6, 7.9s
  Refinement failed; continuing search without refined metrics.
ID 99-86: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.874, -5.301, 0.001, 0.076 [refine-failed]
ID 100-87: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.877, -5.374, 0.001, 0.081 61.564,  0.595, 13.312, -26.4, 8.7s
ID 101-88: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.817, -5.298, 0.003, 0.065 86.076,  0.207, 26.022, -39.3, 3.5s
ID 102-89: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.815, -5.309, 0.012, 0.084 79.624,  0.322, 22.267, -35.8, 24.8s
  Refinement failed; continuing search without refined metrics.
ID 103-90: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.835, -5.248, 0.014, 0.092 [refine-failed]
ID 104-91: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.795, -5.321, 0.007, 0.067 79.582,  0.323, 22.244, -35.8, 31.4s
ID 105-93: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.649, -5.272, 0.004, 0.091
ID 106-94: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.951, -5.354, 0.000, 0.083  3.107,  0.999,  0.034, 0.2, 5.6s
ID 107-95: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.728, -5.146, 0.014, 0.070 90.551,  0.123, 28.798, -41.8, 49.0s
ID 108-96: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.884, -5.213, 0.013, 0.076 71.077,  0.460, 17.743, -31.3, 3.5s
ID 109-97: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.792, -5.287, 0.012, 0.087 80.753,  0.302, 22.903, -36.4, 2.5s
ID 110-98: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.882, -5.158, 0.004, 0.080 64.800,  0.551, 14.748, -28.0, 3.0s
ID 111-99: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.700, -5.246, 0.007, 0.066 92.486,  0.085, 30.042, -42.9, 16.0s
ID 112-100: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.907, -5.281, 0.003, 0.070 59.475,  0.622, 12.424, -25.3, 22.8s
ID 113-102: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.813, -5.335, 0.005, 0.060 89.964,  0.134, 28.426, -41.5, 20.0s
ID 114-103: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.948, -5.304, 0.007, 0.082 51.646,  0.715,  9.368, -21.5, 12.3s
ID 115-104: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.690, -5.108, 0.026, 0.083
ID 116-105: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.733, -5.321, 0.012, 0.085 82.337,  0.275, 23.811, -37.3, 44.1s
ID 117-106: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.680, -5.345, 0.007, 0.036
ID 118-107: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.741, -5.374, 0.014, 0.083 79.346,  0.327, 22.112, -35.7, 56.7s
ID 119-108: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.728, -5.200, 0.007, 0.076 85.180,  0.224, 25.483, -38.8, 46.7s
ID 120-109: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.901, -5.191, 0.012, 0.082 74.498,  0.406, 19.492, -33.1, 4.0s
ID 121-110: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.899, -5.194, 0.017, 0.072 74.051,  0.413, 19.259, -32.9, 2.7s
ID 122-111: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.788, -5.345, 0.002, 0.088 74.612,  0.405, 19.552, -33.1, 7.5s
ID 123-112: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.842, -5.305, 0.000, 0.093 81.281,  0.293, 23.203, -36.7, 47.4s
ID 124-114: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.544, -2.704, 0.223, 0.047
ID 125-115: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.740, -5.376, 0.014, 0.098 79.557,  0.323, 22.230, -35.8, 57.4s
ID 126-117: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.828, -5.285, 0.002, 0.081 85.793,  0.213, 25.851, -39.2, 46.2s
ID 127-118: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.816, -5.340, 0.004, 0.073 73.783,  0.418, 19.120, -32.7, 5.6s
ID 128-119: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.812, -5.213, 0.016, 0.079 81.154,  0.296, 23.131, -36.6, 6.7s
ID 129-120: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.833, -5.311, 0.004, 0.078 84.491,  0.236, 25.072, -38.5, 2.8s
ID 130-121: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.783, -5.293, 0.004, 0.086 88.593,  0.160, 27.566, -40.7, 5.3s
ID 131-122: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.888, -5.280, 0.006, 0.067 61.499,  0.595, 13.283, -26.4, 10.2s
ID 132-123: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.785, -5.306, 0.012, 0.065 79.955,  0.316, 22.453, -36.0, 36.0s
ID 133-124: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.826, -5.218, 0.018, 0.094 82.322,  0.275, 23.802, -37.3, 2.9s
ID 134-125: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.832, -5.262, 0.002, 0.098 74.686,  0.403, 19.591, -33.2, 5.6s
ID 135-126: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.741, -5.254, 0.012, 0.073 88.455,  0.163, 27.480, -40.6, 4.2s
ID 136-127: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.761, -5.318, 0.013, 0.081 91.119,  0.112, 29.161, -42.1, 2.6s
ID 137-128: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.718, -5.310, 0.020, 0.082 91.437,  0.106, 29.364, -42.3, 22.1s
ID 138-129: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.767, -5.349, 0.005, 0.086 81.852,  0.283, 23.531, -37.0, 37.6s
ID 139-130: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.854, -5.252, 0.015, 0.058 70.944,  0.462, 17.677, -31.2, 50.8s
ID 140-131: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.822, -5.292, 0.001, 0.065 89.379,  0.145, 28.057, -41.1, 4.1s
ID 141-132: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.830, -5.218, 0.007, 0.075 80.592,  0.305, 22.812, -36.3, 2.7s
ID 142-133: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.855, -5.321, 0.012, 0.089 82.676,  0.269, 24.007, -37.5, 49.4s
ID 143-134: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.770, -5.274, 0.000, 0.062 79.584,  0.322, 22.245, -35.8, 4.3s
ID 144-135: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.793, -5.273, 0.005, 0.075 81.064,  0.297, 23.080, -36.6, 8.7s
ID 145-136: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.793, -5.335, 0.019, 0.085 78.796,  0.336, 21.807, -35.4, 6.8s
ID 146-137: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.784, -5.067, 0.026, 0.087 84.562,  0.235, 25.115, -38.5, 8.8s
ID 147-138: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.779, -5.350, 0.003, 0.084 80.205,  0.312, 22.593, -36.1, 31.4s
ID 148-139: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.819, -5.298, 0.004, 0.082 83.622,  0.252, 24.560, -38.0, 8.0s
ID 149-140: * 20  18   33 Pna21          6.58 4a 4a 4a 4a 4a ,  vol=539.6 Å³ 0.857, -5.350, 0.003, 0.049 79.706,  0.320, 22.313, -35.9, 4.8s
Metrics: Wr=3.1055, R2=0.9990, Chi2=0.0339, score=0.2495, accepted=True, E=-5.4019, dE=0.0017
Early stop: excellent solution found.

Final refinement results: Wr=3.1055, R2=0.9990, Chi2=0.0339
Best structure saved to 0510/cifs/Match_EuGa2Sb2_33.cif
Accepted solution: spg=33, Wr=3.1055, R2=0.9990, Chi2=0.0339, score=0.2495, E=-5.4019, dE=0.0017, 
Good fit found early: spg=33, R2=0.9990, Chi2=0.0339, dE_global=0.0017. Stopping search after pair 2/14 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 10m 08.8s
  2) Structure inference: 1h 19m 22.3s
  Total: 1h 29m 31.1s
Best solution: spg=33, Wr=3.1055, R2=0.9990, Chi2=0.0339, score=0.2495, E=-5.4019, dE=0.0017, 
Return best result in spg=33.
Best inferred-SG score observed: 0.2495