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Li3Mn3O8Sb_166
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLi3Mn3O8Sb
Crystal Systemtrigonal
Input SG166
Solved SG146
R20.9982
Chi20.0238
Rwp/Wr4.1542
Statusaccepted
Valid Structures142
Candidates7
Total Time1h 24m 28.0s
Search Details
Phase 1 SGs102
Phase 2 Pairs3
Refined Structures107
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview
ID 58-191: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.761, -6.248, 0.021, 0.098 85.716, 0.235, 10.130, -36.0, 1.9s ID 59-192: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.696, -6.423, 0.013, 0.082 ID 60-193: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.978, -6.501, 0.003, 0.088 4.173, 0.998, 0.024, -0.2, 3.1s [best-energy-ok] ID 61-194: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.760, -6.302, 0.013, 0.093 75.369, 0.408, 7.832, -31.1, 2.7s ID 62-202: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.697, -6.423, 0.015, 0.095 ID 63-205: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.730, -6.311, 0.011, 0.050 91.009, 0.137, 11.420, -38.5, 1.9s ID 64-207: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.794, -6.182, 0.009, 0.075 94.417, 0.072, 12.291, -40.1, 1.5s ID 65-211: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.682, -6.169, 0.035, 0.070 ID 66-213: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.944, -6.498, 0.006, 0.076 81.395, 0.310, 9.135, -33.9, 3.0s ID 67-215: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.971, -6.432, 0.023, 0.089 4.154, 0.998, 0.024, -0.2, 3.8s [best-energy-ok] ID 68-218: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.697, -6.422, 0.014, 0.095 ID 69-219: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.696, -6.423, 0.015, 0.079 ID 70-220: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.609, -6.410, 0.019, 0.086 ID 71-223: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.952, -6.242, 0.020, 0.092 10.541, 0.988, 0.153, -2.8, 3.1s ID 72-227: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.799, -4.949, 0.055, 0.098 75.885, 0.400, 7.940, -31.3, 2.9s ID 73-228: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.793, -6.145, 0.055, 0.098 68.700, 0.508, 6.507, -28.0, 2.3s ID 74-230: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.743, -6.227, 0.047, 0.064 92.828, 0.103, 11.881, -39.4, 1.1s ID 75-231: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.707, -5.617, 0.057, 0.090 ID 76-238: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.696, -6.422, 0.012, 0.083 ID 77-239: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.753, -6.249, 0.023, 0.095 86.633, 0.218, 10.348, -36.4, 1.7s ID 78-241: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.967, -6.431, 0.019, 0.071 7.692, 0.994, 0.082, -1.6, 2.7s ID 79-244: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.690, -6.421, 0.010, 0.081 ID 80-245: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.752, -6.250, 0.020, 0.087 86.999, 0.212, 10.435, -36.6, 3.6s ID 81-253: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.777, -6.305, 0.006, 0.078 76.073, 0.397, 7.979, -31.4, 8.5s ID 82-263: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.591, -6.414, 0.017, 0.070 ID 83-264: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.813, -6.206, 0.001, 0.071 90.315, 0.150, 11.246, -38.1, 3.2s ID 84-266: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.978, -6.501, 0.005, 0.074 4.251, 0.998, 0.025, -0.2, 2.8s ID 85-269: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.978, -6.500, 0.004, 0.090 4.234, 0.998, 0.025, -0.2, 2.8s ID 86-270: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.653, -6.035, 0.037, 0.100 ID 87-273: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.754, -6.250, 0.023, 0.066 85.641, 0.236, 10.112, -35.9, 2.2s ID 88-274: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.698, -6.423, 0.016, 0.096 ID 89-276: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.733, -6.311, 0.012, 0.088 90.559, 0.146, 11.307, -38.3, 1.5s ID 90-278: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.961, -6.380, 0.008, 0.098 4.242, 0.998, 0.025, -0.2, 2.9s ID 91-283: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.837, -6.195, 0.047, 0.075 91.985, 0.119, 11.666, -38.9, 2.1s ID 92-285: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.848, -6.184, 0.057, 0.060 91.566, 0.127, 11.560, -38.7, 1.9s ID 93-288: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.765, -6.305, 0.002, 0.068 79.289, 0.345, 8.668, -32.9, 3.5s ID 94-292: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.943, -6.498, 0.007, 0.054 81.401, 0.310, 9.136, -33.9, 3.4s ID 95-297: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.869, -6.447, 0.002, 0.088 52.142, 0.717, 3.749, -20.5, 1.6s ID 96-301: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.899, -5.859, 0.035, 0.085 16.492, 0.972, 0.375, -5.2, 2.8s ID 97-302: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.918, -6.253, 0.002, 0.090 11.390, 0.986, 0.179, -3.1, 3.6s ID 98-303: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.697, -6.423, 0.013, 0.094 ID 99-304: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.752, -6.250, 0.022, 0.081 86.631, 0.218, 10.347, -36.4, 2.7s ID 100-307: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.762, -6.303, 0.017, 0.089 72.439, 0.453, 7.235, -29.7, 3.5s ID 101-309: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.698, -6.423, 0.012, 0.094 ID 102-310: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.730, -6.311, 0.012, 0.100 90.955, 0.138, 11.406, -38.5, 2.0s ID 103-311: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.943, -6.498, 0.007, 0.075 81.455, 0.309, 9.148, -33.9, 3.2s ID 104-313: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.594, -6.414, 0.018, 0.065 ID 105-318: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.978, -6.501, 0.003, 0.083 4.224, 0.998, 0.025, -0.2, 2.9s ID 106-321: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.672, -6.237, 0.002, 0.099 ID 107-328: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.697, -6.423, 0.015, 0.086 ID 108-334: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.710, -6.333, 0.014, 0.094 94.440, 0.071, 12.297, -40.1, 1.5s ID 109-338: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.750, -6.259, 0.002, 0.081 83.552, 0.273, 9.625, -34.9, 1.9s ID 110-340: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.734, -6.246, 0.008, 0.092 93.620, 0.087, 12.084, -39.7, 1.7s ID 111-349: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.874, -6.273, 0.080, 0.089 29.939, 0.907, 1.236, -10.9, 2.6s ID 112-350: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.944, -6.497, 0.007, 0.085 81.193, 0.313, 9.089, -33.8, 3.0s ID 113-352: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.736, -6.249, 0.027, 0.093 86.403, 0.222, 10.293, -36.3, 2.4s ID 114-355: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.944, -6.498, 0.007, 0.080 81.404, 0.310, 9.136, -33.9, 2.9s ID 115-359: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.870, -6.087, 0.169, 0.087 5.135, 0.997, 0.036, -0.6, 3.5s ID 116-360: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.730, -6.311, 0.012, 0.086 90.612, 0.145, 11.320, -38.3, 1.5s ID 117-361: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.944, -6.498, 0.008, 0.090 81.473, 0.309, 9.152, -34.0, 3.2s ID 118-365: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.691, -6.421, 0.011, 0.088 ID 119-371: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.698, -6.423, 0.014, 0.081 ID 120-373: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.731, -6.311, 0.011, 0.075 91.075, 0.136, 11.436, -38.5, 1.6s ID 121-375: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.880, -5.919, 0.021, 0.084 84.673, 0.253, 9.885, -35.5, 9.8s ID 122-378: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.753, -6.004, 0.084, 0.098 76.065, 0.397, 7.977, -31.4, 1.8s ID 123-381: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.943, -6.498, 0.007, 0.069 81.428, 0.309, 9.142, -33.9, 2.9s ID 124-383: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.730, -6.311, 0.012, 0.096 91.242, 0.133, 11.478, -38.6, 2.0s ID 125-388: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.874, -6.273, 0.087, 0.092 26.555, 0.927, 0.972, -9.4, 3.4s ID 126-392: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.738, -6.250, 0.026, 0.088 86.608, 0.219, 10.342, -36.4, 2.4s ID 127-393: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.759, -6.249, 0.021, 0.081 85.378, 0.241, 10.050, -35.8, 1.7s ID 128-395: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.963, -6.381, 0.001, 0.086 4.188, 0.998, 0.024, -0.2, 3.0s ID 129-398: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.698, -6.422, 0.015, 0.078 ID 130-399: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.682, -6.385, 0.034, 0.079 ID 131-402: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.805, -5.915, 0.031, 0.086 90.590, 0.145, 11.315, -38.3, 1.7s ID 132-405: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.978, -6.500, 0.005, 0.086 4.193, 0.998, 0.024, -0.2, 2.5s ID 133-408: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.758, -6.249, 0.020, 0.084 85.049, 0.247, 9.973, -35.6, 2.3s ID 134-411: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.735, -6.260, 0.000, 0.093 80.209, 0.330, 8.870, -33.4, 2.1s ID 135-413: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.695, -6.423, 0.014, 0.053 ID 136-415: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.697, -6.423, 0.016, 0.057 ID 137-416: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.958, -6.380, 0.003, 0.082 4.211, 0.998, 0.024, -0.2, 2.8s ID 138-419: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.697, -6.423, 0.015, 0.077 ID 139-422: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.739, -6.258, 0.002, 0.095 82.329, 0.294, 9.345, -34.4, 1.9s ID 140-424: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.731, -6.311, 0.011, 0.096 90.730, 0.143, 11.350, -38.3, 2.0s ID 141-432: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.943, -6.498, 0.008, 0.096 81.335, 0.311, 9.121, -33.9, 3.0s ID 142-436: * 45 17 146 R3 4.38 9b 9b 9b 9b 3a 3a 3a , vol=495.7 ų 0.751, -6.221, 0.068, 0.086 93.799, 0.084, 12.131, -39.8, 1.1s Metrics: Wr=4.1542, R2=0.9982, Chi2=0.0238, score=-0.1691, accepted=True, E=-6.4319, dE=0.0690 Early stop: excellent solution found. Final refinement results: Wr=4.1542, R2=0.9982, Chi2=0.0238 Best structure saved to 0510/cifs/Match_Li3Mn3O8Sb_146.cif Accepted solution: spg=146, Wr=4.1542, R2=0.9982, Chi2=0.0238, score=-0.1691, E=-6.4319, dE=0.0690, Good fit found early: spg=146, R2=0.9982, Chi2=0.0238, dE_global=0.0690. Stopping search after pair 1/3 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 5m 51.8s 2) Structure inference: 1h 18m 36.2s Total: 1h 24m 28.0s Best solution: spg=146, Wr=4.1542, R2=0.9982, Chi2=0.0238, score=-0.1691, E=-6.4319, dE=0.0690, Return best result in spg=146. Best inferred-SG score observed: -0.1691