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Li5Mn3O8_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLi5Mn3O8
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.9974
Chi20.0315
Rwp/Wr4.8319
Statusaccepted
Valid Structures310
Candidates8
Total Time5h 17m 43.0s
Search Details
Phase 1 SGs15
Phase 2 Pairs2
Refined Structures180
Refine Failures4
Reached maximum structure limit and Stop further generation.
Log Preview
ID 226-185: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.875, -5.812, 0.118, 0.075 71.254, 0.431, 6.856, -29.2, 7.0s ID 227-191: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.686, -5.976, 0.030, 0.089 ID 228-195: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.713, -6.043, 0.055, 0.065 88.608, 0.120, 10.603, -37.4, 7.3s ID 229-199: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.694, -5.638, 0.132, 0.092 ID 230-200: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.767, -5.916, 0.111, 0.091 73.548, 0.394, 7.305, -30.3, 7.6s ID 231-205: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.820, -6.009, 0.047, 0.089 57.855, 0.625, 4.520, -23.1, 7.5s ID 232-208: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.769, -5.874, 0.073, 0.057 89.383, 0.105, 10.789, -37.8, 3.7s ID 233-210: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.679, -5.797, 0.146, 0.082 ID 234-214: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.774, -5.877, 0.101, 0.094 82.918, 0.230, 9.285, -34.7, 7.7s ID 235-222: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.766, -4.871, 0.083, 0.083 ID 236-226: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.708, -5.919, 0.061, 0.422 90.548, 0.081, 11.072, -38.3, 4.4s ID 237-230: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.724, -6.117, 0.039, 0.079 88.841, 0.116, 10.659, -37.5, 21.1s ID 238-232: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.642, -5.524, 0.142, 0.094 ID 239-236: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.689, -5.461, 0.133, 0.085 ID 240-238: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.667, -5.375, 0.121, 0.066 ID 241-239: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.657, -5.521, 0.122, 0.085 ID 242-241: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.756, -5.489, 0.105, 0.080 ID 243-244: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.910, -5.978, 0.065, 0.085 7.325, 0.994, 0.072, -1.5, 9.1s ID 244-250: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.776, -5.776, 0.151, 0.090 83.889, 0.212, 9.503, -35.1, 5.6s ID 245-255: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.710, -5.900, 0.099, 0.086 91.530, 0.061, 11.314, -38.8, 11.3s ID 246-257: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.736, -5.198, 0.107, 0.093 ID 247-261: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.718, -5.567, 0.125, 0.084 ID 248-262: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.925, -6.018, 0.061, 0.059 10.290, 0.988, 0.143, -2.7, 9.5s ID 249-286: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.655, -5.872, 0.045, 0.035 ID 250-291: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.784, -5.999, 0.031, 0.082 72.720, 0.408, 7.141, -29.9, 6.9s ID 251-294: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.778, -5.722, 0.099, 0.089 ID 252-295: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.641, -5.901, 0.062, 0.094 ID 253-297: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.811, -5.985, 0.065, 0.075 55.298, 0.657, 4.129, -22.0, 3.6s ID 254-300: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.851, -5.829, 0.078, 0.089 91.552, 0.061, 11.319, -38.8, 21.8s ID 255-301: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.729, -5.134, 0.099, 0.047 ID 256-303: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.826, -5.998, 0.077, 0.067 88.603, 0.121, 10.601, -37.4, 3.9s ID 257-306: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.740, -6.073, 0.031, 0.087 88.554, 0.121, 10.590, -37.4, 14.5s ID 258-308: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.599, -5.708, 0.140, 0.083 ID 259-311: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.845, -5.815, 0.105, 0.082 55.583, 0.654, 4.172, -22.1, 4.5s ID 260-313: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.724, -5.479, 0.143, 0.093 ID 261-317: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.652, -5.533, 0.168, 0.237 ID 262-322: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.844, -5.502, 0.143, 0.250 78.828, 0.304, 8.391, -32.8, 3.8s ID 263-323: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.656, -5.733, 0.133, 0.084 ID 264-324: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.700, -5.363, 0.066, 0.069 ID 265-325: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.771, -5.939, 0.122, 0.089 57.267, 0.633, 4.429, -22.8, 7.7s ID 266-327: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.832, -6.258, 0.008, 0.086 77.294, 0.331, 8.068, -32.0, 18.7s ID 267-330: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.805, -5.978, 0.072, 0.086 57.474, 0.630, 4.461, -22.9, 6.3s ID 268-337: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.789, -5.827, 0.135, 0.084 91.239, 0.067, 11.242, -38.6, 5.6s ID 269-341: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.652, -5.959, 0.048, 0.093 ID 270-344: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.547, -5.683, 0.107, 0.062 ID 271-348: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.781, -5.942, 0.085, 0.091 85.935, 0.173, 9.973, -36.1, 12.6s ID 272-349: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.806, -6.045, 0.074, 0.161 91.971, 0.052, 11.423, -39.0, 28.6s ID 273-350: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.811, -5.555, 0.089, 0.091 90.877, 0.075, 11.153, -38.5, 18.1s ID 274-351: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.649, -5.704, 0.092, 0.070 ID 275-354: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.918, -6.177, 0.022, 0.066 5.297, 0.997, 0.038, -0.6, 11.8s ID 276-358: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.855, -5.411, 0.122, 0.076 57.447, 0.630, 4.457, -22.9, 4.7s ID 277-360: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.840, -5.592, 0.142, 0.093 63.015, 0.555, 5.362, -25.4, 10.4s ID 278-361: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.669, -5.670, 0.062, 0.090 ID 279-375: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.849, -6.017, 0.042, 0.079 81.535, 0.255, 8.978, -34.0, 15.7s ID 280-378: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.753, -6.013, 0.020, 0.074 91.024, 0.072, 11.189, -38.5, 3.0s ID 281-380: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.736, -5.649, 0.094, 0.084 ID 282-381: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.880, -5.651, 0.084, 0.059 12.640, 0.982, 0.216, -3.6, 9.5s ID 283-382: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.826, -5.217, 0.088, 0.087 91.039, 0.071, 11.192, -38.5, 4.8s ID 284-386: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.765, -5.252, 0.069, 0.090 ID 285-392: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.728, -5.881, 0.086, 0.281 70.590, 0.442, 6.729, -28.9, 8.6s ID 286-393: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.825, -5.517, 0.142, 0.078 57.806, 0.626, 4.512, -23.1, 10.4s ID 287-394: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.803, -5.412, 0.108, 0.068 90.976, 0.073, 11.177, -38.5, 26.3s ID 288-398: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.666, -5.901, 0.053, 0.065 ID 289-400: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.839, -5.858, 0.098, 0.075 85.388, 0.183, 9.846, -35.8, 10.4s ID 290-401: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.774, -5.890, 0.123, 0.056 57.023, 0.636, 4.391, -22.7, 7.6s ID 291-410: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.900, -5.890, 0.088, 0.073 12.240, 0.983, 0.202, -3.5, 9.5s ID 292-412: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.778, -5.798, 0.086, 0.083 91.567, 0.061, 11.323, -38.8, 3.2s ID 293-413: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.656, -5.833, 0.130, 0.076 ID 294-416: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.789, -5.234, 0.140, 0.081 89.356, 0.105, 10.782, -37.7, 23.3s ID 295-421: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.639, -5.788, 0.109, 0.056 ID 296-423: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.811, -5.944, 0.056, 0.052 85.388, 0.183, 9.846, -35.8, 9.9s ID 297-425: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.660, -5.379, 0.121, 0.093 ID 298-429: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.769, -5.520, 0.165, 0.094 ID 299-430: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.810, -5.683, 0.068, 0.077 77.246, 0.332, 8.058, -32.0, 19.4s ID 300-432: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.756, -5.276, 0.147, 0.061 ID 301-433: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.703, -5.969, 0.093, 0.042 89.585, 0.101, 10.838, -37.9, 12.7s ID 302-436: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.767, -5.287, 0.045, 0.064 ID 303-443: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.804, -5.909, 0.044, 0.077 73.721, 0.391, 7.339, -30.4, 21.2s ID 304-444: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.689, -5.782, 0.065, 0.094 ID 305-445: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.612, -5.334, 0.101, 0.081 ID 306-453: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.798, -5.548, 0.158, 0.082 88.529, 0.122, 10.584, -37.3, 15.2s ID 307-456: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.785, -5.782, 0.153, 0.095 57.836, 0.625, 4.517, -23.1, 8.0s ID 308-458: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.608, -5.770, 0.093, 0.089 ID 309-459: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.670, -5.719, 0.080, 0.072 ID 310-461: * 32 18 12 C2/m 3.76 4i 4i 2d 4i 2a 4i 4i 4i 4i , vol=289.1 ų 0.912, -6.038, 0.058, 0.088 10.202, 0.988, 0.141, -2.6, 13.1s Metrics: Wr=4.8319, R2=0.9974, Chi2=0.0315, score=-0.4430, accepted=True, E=-6.2392, dE=0.0190 Early stop: excellent solution found. Final refinement results: Wr=4.8319, R2=0.9974, Chi2=0.0315 Best structure saved to 0518/cifs/Match_Li5Mn3O8_12.cif Accepted solution: spg=12, Wr=4.8319, R2=0.9974, Chi2=0.0315, score=-0.4430, E=-6.2392, dE=0.0190, Good fit found early: spg=12, R2=0.9974, Chi2=0.0315, dE_global=0.0190. 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: 13m 11.2s 2) Structure inference: 5h 4m 31.7s Total: 5h 17m 43.0s Best solution: spg=12, Wr=4.8319, R2=0.9974, Chi2=0.0315, score=-0.4430, E=-6.2392, dE=0.0190, Return best result in spg=12. Best inferred-SG score observed: -0.4430