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FFe7LiO7_38
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaFFe7LiO7
Crystal Systemorthorhombic
Input SG38
Solved SG38
R20.9982
Chi20.0417
Rwp/Wr4.0677
Statusaccepted
Valid Structures99
Candidates2
Total Time1h 31m 08.4s
Search Details
Phase 1 SGs54
Phase 2 Pairs2
Refined Structures85
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
Final refinement results: Wr=75.8067, R2=0.3786, Chi2=14.4658 Best structure saved to 0510/cifs/Match_FFe7LiO7_38.cif [Pair 2/2] vol=396.4 ų, spg=38, dims= 17.739 3.650 6.121: 1 WP choices. WP #1: spg=38, count=1, dof=16, n_wps=10, wyckoff=[['2b'], ['4c', '4c', '4c', '2a'], ['2b'], ['4c', '4c', '4c', '2a']] ID 21-20: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.835, -6.305, 0.018, 0.092 75.656, 0.381, 14.408, -32.6, 3.0s [best-energy-ok] ID 22-22: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.707, -5.479, 0.044, 0.084 ID 23-33: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.873, -5.894, 0.019, 0.084 68.334, 0.495, 11.754, -28.9, 1.9s ID 24-47: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.811, -6.265, 0.024, 0.067 71.208, 0.452, 12.764, -30.4, 13.2s [best-energy-ok] ID 25-49: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.946, -6.168, 0.019, 0.099 8.931, 0.991, 0.201, -2.1, 5.8s ID 26-58: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.715, -5.433, 0.020, 0.079 ID 27-62: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.810, -5.479, 0.041, 0.089 84.977, 0.219, 18.177, -37.3, 15.8s ID 28-74: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.812, -6.141, 0.026, 0.080 75.397, 0.385, 14.310, -32.4, 2.2s ID 29-83: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.903, -6.225, 0.018, 0.086 59.842, 0.613, 9.014, -24.8, 2.6s [best-energy-ok] ID 30-94: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.885, -6.122, 0.011, 0.086 65.246, 0.540, 10.716, -27.4, 3.2s ID 31-97: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.857, -5.894, 0.030, 0.058 79.445, 0.317, 15.888, -34.5, 2.4s ID 32-100: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.907, -6.303, 0.013, 0.068 7.223, 0.994, 0.131, -1.4, 6.0s [best-energy-ok] ID 33-104: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.834, -6.218, 0.016, 0.081 80.638, 0.297, 16.369, -35.1, 15.8s ID 34-110: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.931, -6.302, 0.016, 0.066 51.660, 0.711, 6.718, -20.9, 3.0s ID 35-116: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.801, -5.825, 0.050, 0.089 86.655, 0.188, 18.902, -38.2, 2.1s ID 36-132: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.945, -6.300, 0.012, 0.054 4.131, 0.998, 0.043, -0.2, 6.1s [best-energy-ok] ID 37-137: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.723, -5.737, 0.012, 0.092 ID 38-143: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.882, -6.155, 0.005, 0.080 68.805, 0.488, 11.917, -29.2, 12.2s ID 39-146: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.923, -6.313, 0.013, 0.075 56.108, 0.660, 7.925, -23.0, 3.3s ID 40-149: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.806, -6.272, 0.020, 0.099 72.910, 0.425, 13.382, -31.2, 15.8s ID 41-159: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.866, -6.300, 0.017, 0.078 65.165, 0.541, 10.689, -27.4, 3.3s ID 42-164: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.894, -6.264, 0.026, 0.063 50.357, 0.726, 6.383, -20.3, 2.4s ID 43-172: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.919, -6.301, 0.012, 0.056 65.829, 0.531, 10.908, -27.7, 23.2s ID 44-193: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.844, -6.200, 0.019, 0.067 79.875, 0.310, 16.060, -34.7, 2.2s ID 45-195: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.848, -5.744, 0.020, 0.084 80.573, 0.298, 16.342, -35.1, 2.3s ID 46-199: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.826, -6.271, 0.005, 0.079 83.510, 0.246, 17.555, -36.5, 33.0s ID 47-211: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.409, -5.157, 0.156, 0.077 ID 48-215: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.848, -6.193, 0.017, 0.074 80.573, 0.298, 16.342, -35.1, 2.4s ID 49-217: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.918, -6.295, 0.011, 0.095 69.790, 0.473, 12.261, -29.7, 2.5s ID 50-219: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.804, -5.547, 0.072, 0.060 81.324, 0.285, 16.648, -35.4, 27.4s ID 51-220: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.918, -6.149, 0.005, 0.086 73.398, 0.417, 13.561, -31.4, 2.7s ID 52-221: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.920, -6.011, 0.010, 0.084 52.187, 0.705, 6.856, -21.2, 3.0s ID 53-222: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.780, -5.583, 0.053, 0.089 78.445, 0.335, 15.490, -34.0, 26.2s ID 54-243: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.879, -6.258, 0.023, 0.095 56.485, 0.655, 8.032, -23.2, 16.9s ID 55-249: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.907, -6.255, 0.019, 0.061 66.652, 0.520, 11.183, -28.1, 3.2s ID 56-256: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.851, -5.414, 0.051, 0.090 77.906, 0.344, 15.278, -33.7, 27.5s ID 57-260: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.812, -6.048, 0.023, 0.081 76.579, 0.366, 14.762, -33.0, 2.6s ID 58-269: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.897, -6.245, 0.023, 0.083 64.329, 0.553, 10.417, -27.0, 2.8s ID 59-272: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.779, -5.632, 0.015, 0.087 ID 60-290: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.700, -6.041, 0.005, 0.091 ID 61-291: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.816, -6.276, 0.021, 0.076 72.278, 0.435, 13.151, -30.9, 9.3s ID 62-292: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.867, -6.082, 0.024, 0.088 78.494, 0.334, 15.510, -34.0, 1.9s ID 63-307: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.777, -5.588, 0.047, 0.088 ID 64-315: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.851, -6.216, 0.042, 0.098 57.889, 0.638, 8.436, -23.9, 17.1s ID 65-316: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.851, -6.164, 0.009, 0.079 62.753, 0.574, 9.913, -26.2, 4.6s ID 66-317: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.878, -5.848, 0.016, 0.087 62.826, 0.573, 9.936, -26.3, 2.7s ID 67-319: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.870, -6.081, 0.032, 0.090 78.678, 0.331, 15.582, -34.1, 2.5s ID 68-327: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.839, -6.224, 0.032, 0.077 69.304, 0.481, 12.090, -29.4, 7.2s ID 69-328: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.957, -6.334, 0.007, 0.085 4.136, 0.998, 0.043, -0.2, 6.9s ID 70-330: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.941, -6.357, 0.007, 0.089 7.732, 0.994, 0.150, -1.6, 6.1s ID 71-335: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.564, -5.387, 0.067, 0.078 ID 72-338: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.889, -6.245, 0.002, 0.058 67.858, 0.502, 11.591, -28.7, 5.7s ID 73-357: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.849, -6.109, 0.017, 0.086 79.337, 0.319, 15.844, -34.4, 10.5s ID 74-364: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.832, -6.211, 0.041, 0.082 73.448, 0.417, 13.580, -31.5, 3.2s ID 75-367: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.821, -6.324, 0.013, 0.089 76.661, 0.365, 14.794, -33.1, 15.9s ID 76-369: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.844, -6.164, 0.006, 0.079 75.717, 0.380, 14.432, -32.6, 4.4s ID 77-370: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.788, -6.309, 0.022, 0.064 78.736, 0.330, 15.605, -34.1, 25.6s ID 78-389: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.888, -6.122, 0.012, 0.081 64.733, 0.547, 10.548, -27.2, 2.8s ID 79-393: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.776, -6.079, 0.018, 0.098 79.161, 0.322, 15.774, -34.3, 11.1s ID 80-400: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.902, -6.266, 0.010, 0.088 65.031, 0.543, 10.645, -27.3, 2.9s ID 81-405: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.871, -5.785, 0.019, 0.078 62.612, 0.576, 9.868, -26.2, 2.8s ID 82-418: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.812, -6.309, 0.018, 0.095 77.255, 0.355, 15.024, -33.4, 22.6s ID 83-422: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.437, -5.199, 0.141, 0.244 ID 84-426: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.810, -5.405, 0.064, 0.097 71.385, 0.449, 12.828, -30.4, 22.2s ID 85-428: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.779, -6.210, 0.015, 0.091 81.952, 0.274, 16.906, -35.8, 18.0s ID 86-433: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.946, -6.234, 0.017, 0.073 5.430, 0.997, 0.074, -0.7, 4.7s ID 87-442: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.814, -6.223, 0.027, 0.099 76.460, 0.368, 14.716, -33.0, 2.9s ID 88-445: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.872, -6.087, 0.010, 0.079 66.043, 0.528, 10.980, -27.8, 2.2s ID 89-451: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.905, -6.301, 0.014, 0.052 59.404, 0.618, 8.883, -24.6, 8.1s ID 90-452: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.927, -6.303, 0.012, 0.084 68.164, 0.498, 11.696, -28.9, 11.0s ID 91-455: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.908, -6.303, 0.015, 0.095 56.350, 0.657, 7.993, -23.2, 4.3s ID 92-458: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.778, -5.756, 0.030, 0.081 ID 93-462: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.931, -6.349, 0.011, 0.069 60.972, 0.598, 9.358, -25.4, 5.0s ID 94-465: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.883, -6.109, 0.021, 0.053 57.600, 0.641, 8.352, -23.7, 4.7s ID 95-467: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.847, -6.235, 0.018, 0.089 69.772, 0.474, 12.254, -29.6, 5.1s ID 96-472: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.836, -6.214, 0.035, 0.084 64.299, 0.553, 10.407, -27.0, 14.1s ID 97-475: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.920, -6.349, 0.011, 0.078 72.198, 0.436, 13.121, -30.8, 15.6s ID 98-479: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.970, -6.385, 0.001, 0.088 4.068, 0.998, 0.042, -0.1, 6.0s [best-energy-ok] ID 99-486: * 32 19 38 Amm2 4.43 2b 4c 4c 4c 2a 2b 4c 4c 4c 2a , vol=396.4 ų 0.971, -6.384, 0.002, 0.081 4.089, 0.998, 0.042, -0.1, 6.5s Metrics: Wr=4.0677, R2=0.9982, Chi2=0.0417, score=-0.1381, accepted=True, E=-6.3849, dE=0.0000 Early stop: excellent solution found. Final refinement results: Wr=4.0677, R2=0.9982, Chi2=0.0417 Best structure saved to 0510/cifs/Match_FFe7LiO7_38.cif Accepted solution: spg=38, Wr=4.0677, R2=0.9982, Chi2=0.0417, score=-0.1381, E=-6.3849, dE=0.0000, Good fit found early: spg=38, R2=0.9982, Chi2=0.0417, dE_global=0.0000. Stopping search after pair 2/2 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 6m 19.9s 2) Structure inference: 1h 24m 48.5s Total: 1h 31m 08.4s Best solution: spg=38, Wr=4.0677, R2=0.9982, Chi2=0.0417, score=-0.1381, E=-6.3849, dE=0.0000, Return best result in spg=38. Best inferred-SG score observed: -0.1381