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F3LiMn2O2_15
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaF3LiMn2O2
Crystal Systemmonoclinic
Input SG15
Solved SG9
R20.9971
Chi20.0286
Rwp/Wr5.1803
Statusaccepted
Valid Structures332
Candidates8
Total Time4h 48m 53.4s
Search Details
Phase 1 SGs30
Phase 2 Pairs4
Refined Structures313
Refine Failures5
Reached maximum structure limit and Stop further generation.
Log Preview
ID 251-406: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.892, -6.115, 0.020, 0.048 20.067, 0.956, 0.429, -6.7, 15.4s ID 252-407: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.815, -5.926, 0.009, 0.081 55.288, 0.666, 3.259, -21.8, 12.4s ID 253-408: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.896, -6.126, 0.015, 0.064 53.483, 0.687, 3.049, -21.0, 13.7s ID 254-410: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.927, -6.127, 0.007, 0.067 53.644, 0.686, 3.068, -21.0, 14.8s ID 255-411: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.931, -6.108, 0.033, 0.083 6.273, 0.996, 0.042, -1.0, 52.6s ID 256-412: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.842, -5.942, 0.038, 0.067 68.849, 0.482, 5.053, -27.8, 8.1s ID 257-414: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.893, -6.075, 0.021, 0.069 54.809, 0.672, 3.203, -21.6, 7.6s ID 258-416: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.843, -6.072, 0.037, 0.079 36.563, 0.854, 1.425, -13.6, 23.7s ID 259-418: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.849, -6.130, 0.008, 0.081 61.453, 0.587, 4.026, -24.5, 7.7s ID 260-420: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.848, -6.096, 0.039, 0.053 59.466, 0.614, 3.770, -23.6, 6.4s ID 261-424: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.767, -6.043, 0.039, 0.042 72.661, 0.423, 5.629, -29.6, 7.2s ID 262-425: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.845, -5.927, 0.033, 0.079 53.210, 0.691, 3.018, -20.9, 16.8s ID 263-427: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.902, -6.231, 0.023, 0.093 51.402, 0.711, 2.817, -20.1, 12.7s ID 264-429: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.888, -6.196, 0.008, 0.075 50.683, 0.719, 2.739, -19.7, 15.9s ID 265-430: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.915, -6.132, 0.008, 0.070 36.912, 0.851, 1.453, -13.8, 19.5s ID 266-431: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.851, -6.113, 0.003, 0.080 57.934, 0.633, 3.578, -22.9, 7.1s ID 267-432: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.861, -6.095, 0.003, 0.052 66.094, 0.523, 4.657, -26.6, 19.0s ID 268-433: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.848, -6.039, 0.057, 0.053 50.396, 0.722, 2.708, -19.6, 28.0s ID 269-434: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.837, -6.028, 0.046, 0.094 50.206, 0.725, 2.687, -19.5, 10.5s ID 270-436: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.882, -5.914, 0.035, 0.076 57.320, 0.641, 3.503, -22.7, 7.9s ID 271-437: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.908, -6.097, 0.033, 0.068 36.624, 0.853, 1.430, -13.7, 15.2s ID 272-439: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.891, -6.025, 0.041, 0.086 50.697, 0.719, 2.740, -19.7, 11.0s Refinement failed; continuing search without refined metrics. ID 273-440: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.913, -6.121, 0.038, 0.090 [refine-failed] ID 274-441: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.885, -6.050, 0.029, 0.075 50.675, 0.719, 2.738, -19.7, 21.1s ID 275-445: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.904, -6.200, 0.004, 0.087 51.499, 0.710, 2.827, -20.1, 12.1s ID 276-446: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.865, -6.085, 0.025, 0.064 59.151, 0.618, 3.730, -23.5, 6.6s ID 277-448: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.862, -6.009, 0.019, 0.087 53.258, 0.690, 3.024, -20.9, 14.6s ID 278-449: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.870, -6.145, 0.003, 0.068 31.991, 0.888, 1.091, -11.7, 22.8s ID 279-450: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.893, -6.075, 0.036, 0.065 50.308, 0.723, 2.698, -19.6, 14.6s ID 280-451: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.791, -6.025, 0.031, 0.055 83.176, 0.244, 7.376, -34.4, 11.9s ID 281-452: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.902, -6.197, 0.008, 0.072 52.219, 0.702, 2.907, -20.4, 12.2s ID 282-453: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.852, -6.058, 0.027, 0.072 51.363, 0.712, 2.813, -20.0, 6.1s ID 283-454: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.886, -6.106, 0.034, 0.090 37.098, 0.850, 1.467, -13.9, 25.0s ID 284-455: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.887, -6.196, 0.007, 0.089 50.997, 0.716, 2.773, -19.9, 14.9s ID 285-459: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.834, -6.065, 0.004, 0.073 55.217, 0.667, 3.250, -21.7, 10.5s ID 286-463: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.832, -6.100, 0.017, 0.069 58.285, 0.629, 3.622, -23.1, 12.2s ID 287-464: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.909, -6.230, 0.022, 0.073 52.814, 0.695, 2.974, -20.7, 13.0s ID 288-466: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.560, -5.975, 0.017, 0.096 Refinement failed; continuing search without refined metrics. ID 289-467: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.932, -6.212, 0.021, 0.074 [refine-failed] ID 290-469: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.680, -6.055, 0.043, 0.079 ID 291-470: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.870, -6.087, 0.029, 0.076 51.259, 0.713, 2.801, -20.0, 40.7s ID 292-471: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.865, -5.998, 0.027, 0.093 52.959, 0.694, 2.990, -20.7, 12.8s ID 293-472: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.865, -6.138, 0.012, 0.078 42.650, 0.801, 1.939, -16.2, 24.1s ID 294-473: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.948, -6.254, 0.002, 0.076 7.227, 0.994, 0.056, -1.4, 7.6s ID 295-475: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.886, -6.119, 0.006, 0.087 53.239, 0.690, 3.022, -20.9, 10.1s ID 296-477: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.901, -5.940, 0.009, 0.090 51.084, 0.715, 2.782, -19.9, 16.3s ID 297-478: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.879, -6.115, 0.013, 0.054 50.880, 0.717, 2.760, -19.8, 5.6s ID 298-480: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.819, -6.105, 0.022, 0.071 53.836, 0.683, 3.090, -21.1, 12.7s ID 299-483: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.949, -6.254, 0.000, 0.080 7.341, 0.994, 0.057, -1.5, 7.7s ID 300-484: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.813, -6.021, 0.041, 0.077 79.055, 0.317, 6.663, -32.5, 6.6s ID 301-485: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.723, -5.920, 0.030, 0.091 82.848, 0.250, 7.317, -34.2, 6.8s ID 302-487: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.924, -6.111, 0.023, 0.074 53.176, 0.691, 3.015, -20.8, 11.5s ID 303-488: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.894, -6.091, 0.026, 0.085 41.329, 0.813, 1.821, -15.7, 23.2s ID 304-490: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.758, -6.124, 0.019, 0.058 65.995, 0.524, 4.643, -26.5, 16.9s ID 305-492: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.832, -6.139, 0.015, 0.050 52.720, 0.696, 2.963, -20.6, 12.3s ID 306-493: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.861, -6.116, 0.028, 0.073 55.363, 0.665, 3.268, -21.8, 14.7s ID 307-494: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.950, -6.157, 0.007, 0.080 5.182, 0.997, 0.029, -0.6, 10.4s ID 308-496: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.925, -6.092, 0.013, 0.062 35.590, 0.862, 1.350, -13.2, 17.4s ID 309-497: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.942, -6.137, 0.031, 0.065 9.036, 0.991, 0.087, -2.1, 16.0s ID 310-500: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.888, -6.211, 0.012, 0.054 53.396, 0.688, 3.040, -20.9, 12.8s ID 311-501: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.955, -6.170, 0.002, 0.064 5.189, 0.997, 0.029, -0.6, 9.7s ID 312-502: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.877, -5.983, 0.026, 0.051 50.633, 0.720, 2.733, -19.7, 11.8s ID 313-504: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.902, -6.197, 0.010, 0.065 56.845, 0.647, 3.445, -22.5, 13.3s ID 314-505: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.869, -6.131, 0.012, 0.055 60.913, 0.595, 3.956, -24.3, 7.0s ID 315-506: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.857, -6.104, 0.017, 0.065 57.564, 0.638, 3.533, -22.8, 13.6s ID 316-507: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.898, -6.051, 0.014, 0.085 39.551, 0.829, 1.668, -14.9, 17.0s ID 317-509: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.897, -6.066, 0.015, 0.064 42.553, 0.802, 1.930, -16.2, 19.2s ID 318-510: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.901, -6.197, 0.007, 0.070 53.630, 0.686, 3.066, -21.0, 12.7s ID 319-511: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.561, -5.976, 0.017, 0.082 ID 320-512: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.887, -6.196, 0.007, 0.061 50.890, 0.717, 2.761, -19.8, 15.0s ID 321-514: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.874, -5.945, 0.042, 0.068 44.662, 0.782, 2.127, -17.1, 20.4s ID 322-516: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.889, -6.173, 0.004, 0.064 52.215, 0.702, 2.907, -20.4, 22.2s ID 323-517: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.825, -5.984, 0.045, 0.085 52.031, 0.704, 2.886, -20.3, 12.5s ID 324-518: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.826, -6.131, 0.031, 0.071 52.097, 0.703, 2.893, -20.4, 8.5s ID 325-519: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.778, -5.968, 0.009, 0.064 63.892, 0.554, 4.352, -25.6, 18.2s ID 326-520: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.865, -5.962, 0.023, 0.078 50.894, 0.717, 2.761, -19.8, 7.9s Refinement failed; continuing search without refined metrics. ID 327-522: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.932, -6.212, 0.021, 0.072 [refine-failed] ID 328-523: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.863, -5.834, 0.065, 0.066 52.347, 0.701, 2.921, -20.5, 19.8s ID 329-524: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.903, -6.200, 0.006, 0.063 52.099, 0.703, 2.894, -20.4, 12.1s ID 330-525: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.842, -6.129, 0.003, 0.088 53.326, 0.689, 3.032, -20.9, 13.4s ID 331-527: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.883, -6.195, 0.006, 0.074 51.079, 0.715, 2.782, -19.9, 16.5s ID 332-528: * 32 28 9 Cc 3.71 4a 4a 4a 4a 4a 4a 4a 4a , vol=368.4 ų 0.919, -6.100, 0.015, 0.083 43.230, 0.796, 1.992, -16.5, 31.4s Metrics: Wr=5.1803, R2=0.9971, Chi2=0.0286, score=-0.5822, accepted=True, E=-6.2124, dE=0.0418 Early stop: excellent solution found. Final refinement results: Wr=5.1803, R2=0.9971, Chi2=0.0286 Best structure saved to 0518/cifs/Match_F3LiMn2O2_9.cif Accepted solution: spg=9, Wr=5.1803, R2=0.9971, Chi2=0.0286, score=-0.5822, E=-6.2124, dE=0.0418, Good fit found early: spg=9, R2=0.9971, Chi2=0.0286, dE_global=0.0418. Stopping search after pair 1/4 and 1 WP candidate(s). Reached maximum structure limit and Stop further generation. Timing breakdown: 1) SPG + cell inference: 15m 51.3s 2) Structure inference: 4h 33m 02.1s Total: 4h 48m 53.4s Best solution: spg=9, Wr=5.1803, R2=0.9971, Chi2=0.0286, score=-0.5822, E=-6.2124, dE=0.0418, Return best result in spg=9. Best inferred-SG score observed: -0.5822