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Li3Mn4O8_12
Solved Structure
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Energy-R2 Fit
Open PNGRun Summary
FormulaLi3Mn4O8
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.7902
Chi22.4126
Rwp/Wr44.0012
Statusbest_result
Valid Structures375
Candidates37
Total Time10h 23m 45.1s
Search Details
Phase 1 SGs85
Phase 2 Pairs13
Refined Structures145
Refine Failures6
More than one attempt reached and Stop further generation.
Log Preview
ID 293-30: * 30 11 12 C2/m 3.56 4e 2c 4f 2b 2a 8j 4i 4i , vol=343.7 ų 0.839, -6.131, 0.005, 0.096 45.747, 0.773, 2.608, -17.7, 16.5s ID 294-31: * 30 11 12 C2/m 3.56 4e 2c 4f 2b 2a 8j 4i 4i , vol=343.7 ų 0.755, -5.753, 0.078, 0.075 ID 295-33: * 30 11 12 C2/m 3.56 4e 2c 4f 2b 2a 8j 4i 4i , vol=343.7 ų 0.861, -6.619, 0.014, 0.183 47.612, 0.754, 2.825, -18.5, 14.3s ID 296-34: * 30 11 12 C2/m 3.56 4e 2c 4f 2b 2a 8j 4i 4i , vol=343.7 ų 0.875, -6.477, 0.048, 0.239 45.983, 0.771, 2.635, -17.8, 15.4s ID 297-35: * 30 11 12 C2/m 3.56 4e 2c 4f 2b 2a 8j 4i 4i , vol=343.7 ų 0.869, -6.627, 0.015, 0.067 44.273, 0.788, 2.443, -17.0, 18.8s ID 298-37: * 30 11 12 C2/m 3.56 4e 2c 4f 2b 2a 8j 4i 4i , vol=343.7 ų 0.858, -6.432, 0.029, 0.066 46.216, 0.769, 2.662, -17.9, 14.9s ID 299-41: * 30 11 12 C2/m 3.56 4e 2c 4f 2b 2a 8j 4i 4i , vol=343.7 ų 0.755, -5.753, 0.080, 0.089 ID 300-43: * 30 11 12 C2/m 3.56 4e 2c 4f 2b 2a 8j 4i 4i , vol=343.7 ų 0.776, -5.730, 0.061, 0.089 ID 301-44: * 30 11 12 C2/m 3.56 4e 2c 4f 2b 2a 8j 4i 4i , vol=343.7 ų 0.862, -6.625, 0.013, 0.079 45.849, 0.772, 2.620, -17.7, 19.2s ID 302-45: * 30 11 12 C2/m 3.56 4e 2c 4f 2b 2a 8j 4i 4i , vol=343.7 ų 0.857, -6.431, 0.029, 0.087 46.218, 0.769, 2.662, -17.9, 16.1s ID 303-46: * 30 11 12 C2/m 3.56 4e 2c 4f 2b 2a 8j 4i 4i , vol=343.7 ų 0.864, -6.626, 0.014, 0.073 46.927, 0.761, 2.744, -18.2, 14.7s ID 304-47: * 30 11 12 C2/m 3.56 4e 2c 4f 2b 2a 8j 4i 4i , vol=343.7 ų 0.870, -6.627, 0.015, 0.091 44.394, 0.786, 2.456, -17.1, 18.1s ID 305-51: * 30 11 12 C2/m 3.56 4e 2c 4f 2b 2a 8j 4i 4i , vol=343.7 ų 0.820, -6.102, 0.042, 0.071 45.699, 0.774, 2.602, -17.6, 16.3s ID 306-55: * 30 11 12 C2/m 3.56 4e 2c 4f 2b 2a 8j 4i 4i , vol=343.7 ų 0.847, -6.140, 0.013, 0.075 46.076, 0.770, 2.645, -17.8, 17.3s Metrics: Wr=44.0012, R2=0.7902, Chi2=2.4126, score=-16.8976, accepted=False, E=-6.6275, dE=0.0398 WP #10: spg=12, count=2, dof=7, n_wps=8, wyckoff=[['4f', '2d'], ['4e', '2b', '2a'], ['8j', '4i', '4i']] ID 307-1: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.413, -5.936, 0.054, 0.087 ID 308-3: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.325, -6.645, 0.008, 0.068 ID 309-6: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.327, -6.650, 0.015, 0.076 ID 310-10: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.298, -6.606, 0.024, 0.069 ID 311-12: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.328, -6.650, 0.016, 0.048 ID 312-16: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.300, -6.606, 0.027, 0.058 ID 313-21: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.326, -6.646, 0.011, 0.089 ID 314-22: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.325, -6.646, 0.008, 0.081 ID 315-23: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.298, -6.606, 0.024, 0.088 ID 316-24: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.326, -6.650, 0.015, 0.078 ID 317-25: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.469, -5.111, 0.019, 0.073 ID 318-29: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.359, -5.935, 0.043, 0.332 ID 319-30: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.388, -6.081, 0.073, 0.041 ID 320-31: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.421, -5.852, 0.051, 0.085 ID 321-33: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.370, -5.972, 0.096, 0.061 ID 322-34: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.326, -6.646, 0.009, 0.091 ID 323-35: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.327, -6.646, 0.009, 0.085 ID 324-37: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.300, -6.606, 0.025, 0.077 ID 325-41: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.426, -5.853, 0.053, 0.068 ID 326-42: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.349, -6.369, 0.010, 0.078 ID 327-43: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.418, -5.990, 0.059, 0.243 ID 328-46: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.437, -6.048, 0.001, 0.062 ID 329-47: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.300, -6.606, 0.026, 0.058 ID 330-54: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.326, -6.646, 0.010, 0.082 ID 331-55: * 30 11 12 C2/m 3.56 4f 2d 4e 2b 2a 8j 4i 4i , vol=343.7 ų 0.413, -5.935, 0.048, 0.392 WP #11: spg=12, count=2, dof=7, n_wps=8, wyckoff=[['4f', '2c'], ['4e', '2d', '2a'], ['8j', '4i', '4i']] ID 332-1: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.774, -6.533, 0.047, 0.062 79.870, 0.309, 7.949, -33.1, 10.4s ID 333-4: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.688, -5.978, 0.024, 0.117 ID 334-5: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.685, -6.276, 0.007, 0.086 ID 335-6: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.771, -6.532, 0.049, 0.065 80.176, 0.304, 8.010, -33.2, 10.1s ID 336-10: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.730, -6.503, 0.052, 0.184 77.959, 0.342, 7.574, -32.2, 9.0s ID 337-11: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.717, -6.403, 0.002, 0.098 76.822, 0.361, 7.354, -31.7, 7.4s ID 338-12: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.770, -6.532, 0.051, 0.110 80.152, 0.304, 8.006, -33.2, 11.0s ID 339-16: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.631, -6.354, 0.007, 0.168 ID 340-18: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.718, -6.403, 0.004, 0.063 76.775, 0.361, 7.345, -31.6, 14.7s ID 341-21: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.773, -6.533, 0.047, 0.087 80.007, 0.307, 7.977, -33.1, 10.4s ID 342-22: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.773, -6.533, 0.047, 0.081 79.938, 0.308, 7.963, -33.1, 10.0s ID 343-23: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.664, -6.195, 0.010, 0.098 ID 344-24: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.717, -6.403, 0.004, 0.096 76.893, 0.359, 7.368, -31.7, 7.0s ID 345-25: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.687, -5.915, 0.022, 0.079 ID 346-30: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.606, -5.336, 0.032, 0.224 ID 347-33: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.549, -5.870, 0.043, 0.070 ID 348-34: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.719, -6.403, 0.003, 0.074 75.786, 0.378, 7.157, -31.2, 7.9s ID 349-35: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.775, -6.533, 0.046, 0.090 79.683, 0.312, 7.912, -33.0, 10.6s ID 350-37: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.730, -6.503, 0.052, 0.175 78.316, 0.336, 7.643, -32.4, 9.8s ID 351-41: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.806, -5.792, 0.072, 0.084 52.717, 0.699, 3.463, -20.7, 10.1s ID 352-42: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.627, -6.355, 0.010, 0.051 ID 353-43: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.734, -5.925, 0.018, 0.096 ID 354-45: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.772, -6.532, 0.049, 0.146 79.993, 0.307, 7.974, -33.1, 10.0s ID 355-46: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.798, -6.395, 0.018, 0.158 73.854, 0.409, 6.797, -30.3, 9.1s ID 356-47: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.769, -6.531, 0.052, 0.152 80.286, 0.302, 8.032, -33.3, 10.5s ID 357-49: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.773, -6.533, 0.048, 0.096 80.059, 0.306, 7.987, -33.2, 9.9s ID 358-51: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.718, -6.403, 0.003, 0.054 76.654, 0.363, 7.322, -31.6, 7.0s ID 359-54: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.774, -6.533, 0.047, 0.085 79.893, 0.308, 7.954, -33.1, 10.0s ID 360-55: * 30 11 12 C2/m 3.56 4f 2c 4e 2d 2a 8j 4i 4i , vol=343.7 ų 0.774, -6.533, 0.046, 0.049 79.822, 0.310, 7.940, -33.1, 10.0s WP #12: spg=12, count=1, dof=6, n_wps=9, wyckoff=[['4f', '2d'], ['4e', '2c', '2b'], ['4i', '4i', '4h', '4g']] ID 361-1: * 30 10 12 C2/m 3.56 4f 2d 4e 2c 2b 4i 4i 4h 4g , vol=343.7 ų 0.700, -5.580, 0.177, 0.046 ID 362-5: * 30 10 12 C2/m 3.56 4f 2d 4e 2c 2b 4i 4i 4h 4g , vol=343.7 ų 0.756, -5.494, 0.178, 0.079 ID 363-19: * 30 10 12 C2/m 3.56 4f 2d 4e 2c 2b 4i 4i 4h 4g , vol=343.7 ų 0.612, -5.228, 0.203, 0.094 ID 364-39: * 30 10 12 C2/m 3.56 4f 2d 4e 2c 2b 4i 4i 4h 4g , vol=343.7 ų 0.755, -5.494, 0.179, 0.035 ID 365-42: * 30 10 12 C2/m 3.56 4f 2d 4e 2c 2b 4i 4i 4h 4g , vol=343.7 ų 0.708, -5.580, 0.176, 0.097 WP #13: spg=12, count=2, dof=6, n_wps=9, wyckoff=[['4f', '2d'], ['4e', '2c', '2a'], ['4i', '4i', '4h', '4g']] ID 366-1: * 30 10 12 C2/m 3.56 4f 2d 4e 2c 2a 4i 4i 4h 4g , vol=343.7 ų 0.831, -5.608, 0.162, 0.078 59.394, 0.618, 4.396, -23.7, 13.6s ID 367-5: * 30 10 12 C2/m 3.56 4f 2d 4e 2c 2a 4i 4i 4h 4g , vol=343.7 ų 0.803, -5.269, 0.209, 0.083 100.000, -0.350, 15.530, -43.6, 19.0s ID 368-9: * 30 10 12 C2/m 3.56 4f 2d 4e 2c 2a 4i 4i 4h 4g , vol=343.7 ų 0.835, -5.557, 0.181, 0.087 57.973, 0.636, 4.188, -23.1, 18.7s ID 369-19: * 30 10 12 C2/m 3.56 4f 2d 4e 2c 2a 4i 4i 4h 4g , vol=343.7 ų 0.846, -5.229, 0.230, 0.074 58.601, 0.628, 4.279, -23.4, 18.6s ID 370-22: * 30 10 12 C2/m 3.56 4f 2d 4e 2c 2a 4i 4i 4h 4g , vol=343.7 ų 0.826, -5.627, 0.141, 0.099 58.967, 0.623, 4.333, -23.5, 13.3s ID 371-27: * 30 10 12 C2/m 3.56 4f 2d 4e 2c 2a 4i 4i 4h 4g , vol=343.7 ų 0.777, -5.311, 0.208, 0.074 ID 372-34: * 30 10 12 C2/m 3.56 4f 2d 4e 2c 2a 4i 4i 4h 4g , vol=343.7 ų 0.829, -5.611, 0.149, 0.496 59.082, 0.622, 4.350, -23.6, 14.2s ID 373-39: * 30 10 12 C2/m 3.56 4f 2d 4e 2c 2a 4i 4i 4h 4g , vol=343.7 ų 0.832, -5.608, 0.161, 0.095 58.132, 0.634, 4.211, -23.1, 10.7s ID 374-41: * 30 10 12 C2/m 3.56 4f 2d 4e 2c 2a 4i 4i 4h 4g , vol=343.7 ų 0.824, -5.627, 0.140, 0.083 67.791, 0.502, 5.727, -27.5, 11.3s ID 375-42: * 30 10 12 C2/m 3.56 4f 2d 4e 2c 2a 4i 4i 4h 4g , vol=343.7 ų 0.831, -5.608, 0.162, 0.083 59.396, 0.618, 4.396, -23.7, 15.7s [Pair 13/13] vol=603.0 ų, spg=12, dims= 9.787 2.580 24.083 82.630: 3 WP choices. WP #1: spg=12, count=1, dof=21, n_wps=13, wyckoff=[['8j', '2d', '2a'], ['4i', '4i', '4f', '4e'], ['8j', '8j', '4i', '4i', '4i', '4i']] WP #2: spg=12, count=1, dof=20, n_wps=15, wyckoff=[['4i', '4i', '2c', '2b'], ['4i', '4f', '4e', '2d', '2a'], ['8j', '8j', '4i', '4i', '4i', '4i']] WP #3: spg=12, count=1, dof=19, n_wps=14, wyckoff=[['8j', '4i'], ['4f', '4e', '2d', '2c', '2b', '2a'], ['8j', '8j', '4i', '4i', '4i', '4i']] More than one attempt reached and Stop further generation. Timing breakdown: 1) SPG + cell inference: 18m 47.6s 2) Structure inference: 10h 4m 57.5s Total: 10h 23m 45.1s No acceptance; return best result in spg=12 Best inferred-SG score observed: -16.6016