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LiMn4O8_12

Solved Structure

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FormulaLiMn4O8
Crystal Systemmonoclinic
Input SG12
Solved SG56
R20.852
Chi21.2628
Rwp/Wr37.7695
Statusbest_result
Valid Structures418
Candidates47
Total Time10h 19m 45.1s
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Search Details

Phase 1 SGs148
Phase 2 Pairs25
Refined Structures51
Refine Failures2
More than one attempt reached and Stop further generation.
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ID 342-83: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.413, -6.179, 0.032, 0.099
ID 343-88: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.624, -6.321, 0.008, 0.092
ID 344-93: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.487, -6.119, 0.107, 0.058
ID 345-110: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.368, -6.021, 0.031, 0.076
ID 346-113: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.522, -6.344, 0.025, 0.354
ID 347-122: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.518, -6.423, 0.041, 0.095
ID 348-127: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.407, -6.445, 0.038, 0.095
ID 349-129: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.663, -6.440, 0.083, 0.095
ID 350-143: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.577, -5.894, 0.053, 0.083
ID 351-151: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.420, -6.441, 0.036, 0.062
ID 352-152: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.369, -6.276, 0.037, 0.070
ID 353-166: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.677, -6.267, 0.075, 0.087
ID 354-170: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.521, -6.329, 0.045, 0.086
ID 355-184: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.716, -6.313, 0.028, 0.088
ID 356-188: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.482, -6.095, 0.069, 0.067
ID 357-193: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.427, -6.412, 0.062, 0.097
ID 358-195: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.604, -6.321, 0.032, 0.089
ID 359-196: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.496, -6.487, 0.067, 0.055
WP #2: spg=62, count=2, dof=23, n_wps=10, wyckoff=[['4c'], ['8d', '4c', '4c'], ['8d', '8d', '4c', '4c', '4c', '4c']]

[Pair 22/25] vol=600.2 Å³, spg=36, dims=   4.807     9.933    12.573: 1 WP choices.
WP #1: spg=36, count=2, dof=23, n_wps=10, wyckoff=[['4a'], ['8b', '4a', '4a'], ['8b', '8b', '4a', '4a', '4a', '4a']]
ID 360-24: * 52  26   36 Cmc21          3.92 4a 8b 4a 4a 8b 8b 4a 4a 4a 4a ,  vol=600.2 Å³ 0.331, -6.215, 0.111, 0.093
ID 361-26: * 52  26   36 Cmc21          3.92 4a 8b 4a 4a 8b 8b 4a 4a 4a 4a ,  vol=600.2 Å³ 0.668, -6.185, 0.090, 0.083
ID 362-52: * 52  26   36 Cmc21          3.92 4a 8b 4a 4a 8b 8b 4a 4a 4a 4a ,  vol=600.2 Å³ 0.762, -6.242, 0.096, 0.090
ID 363-55: * 52  26   36 Cmc21          3.92 4a 8b 4a 4a 8b 8b 4a 4a 4a 4a ,  vol=600.2 Å³ 0.347, -6.272, 0.096, 0.071
ID 364-57: * 52  26   36 Cmc21          3.92 4a 8b 4a 4a 8b 8b 4a 4a 4a 4a ,  vol=600.2 Å³ 0.533, -6.171, 0.016, 0.068
ID 365-67: * 52  26   36 Cmc21          3.92 4a 8b 4a 4a 8b 8b 4a 4a 4a 4a ,  vol=600.2 Å³ 0.673, -6.349, 0.051, 0.218
ID 366-105: * 52  26   36 Cmc21          3.92 4a 8b 4a 4a 8b 8b 4a 4a 4a 4a ,  vol=600.2 Å³ 0.642, -6.245, 0.062, 0.073
ID 367-110: * 52  26   36 Cmc21          3.92 4a 8b 4a 4a 8b 8b 4a 4a 4a 4a ,  vol=600.2 Å³ 0.632, -6.220, 0.048, 0.077
ID 368-160: * 52  26   36 Cmc21          3.92 4a 8b 4a 4a 8b 8b 4a 4a 4a 4a ,  vol=600.2 Å³ 0.429, -6.275, 0.035, 0.062
ID 369-177: * 52  26   36 Cmc21          3.92 4a 8b 4a 4a 8b 8b 4a 4a 4a 4a ,  vol=600.2 Å³ 0.736, -6.348, 0.041, 0.094
ID 370-182: * 52  26   36 Cmc21          3.92 4a 8b 4a 4a 8b 8b 4a 4a 4a 4a ,  vol=600.2 Å³ 0.374, -6.240, 0.111, 0.076
ID 371-197: * 52  26   36 Cmc21          3.92 4a 8b 4a 4a 8b 8b 4a 4a 4a 4a ,  vol=600.2 Å³ 0.697, -6.192, 0.098, 0.075

[Pair 23/25] vol=643.4 Å³, spg=62, dims=  12.584     2.574    19.866: 2 WP choices.
WP #1: spg=62, count=2, dof=23, n_wps=10, wyckoff=[['4c'], ['8d', '4c', '4c'], ['8d', '8d', '4c', '4c', '4c', '4c']]
WP #2: spg=62, count=1, dof=21, n_wps=8, wyckoff=[['4c'], ['8d', '8d'], ['8d', '8d', '8d', '4c', '4c']]

[Pair 24/25] vol=643.4 Å³, spg=62, dims=  19.866    12.584     2.574: 2 WP choices.
WP #1: spg=62, count=2, dof=23, n_wps=10, wyckoff=[['4c'], ['8d', '4c', '4c'], ['8d', '8d', '4c', '4c', '4c', '4c']]
ID 372-2: * 52  26   62 Pnma           3.66 4c 8d 4c 4c 8d 8d 4c 4c 4c 4c ,  vol=643.4 Å³ 0.397, -5.643, 0.113, 0.096
WP #2: spg=62, count=1, dof=21, n_wps=8, wyckoff=[['4c'], ['8d', '8d'], ['8d', '8d', '8d', '4c', '4c']]
ID 373-8: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.577, -6.350, 0.031, 0.092
ID 374-10: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.574, -6.518, 0.069, 0.082
ID 375-17: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.393, -6.300, 0.047, 0.089
ID 376-39: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.600, -6.405, 0.087, 0.098
ID 377-40: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.496, -5.763, 0.067, 0.073
ID 378-53: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.790, -6.543, 0.107, 0.093 38.827,  0.844,  1.335, -14.5, 23.1s
ID 379-63: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.317, -6.372, 0.077, 0.062
ID 380-72: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.468, -6.295, 0.065, 0.068
ID 381-93: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.381, -5.783, 0.050, 0.089
ID 382-109: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.424, -6.590, 0.072, 0.094
ID 383-113: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.632, -6.432, 0.086, 0.088
ID 384-122: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.488, -6.451, 0.047, 0.047
ID 385-127: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.449, -6.521, 0.025, 0.091
ID 386-129: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.707, -6.241, 0.027, 0.087
ID 387-134: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.482, -6.405, 0.055, 0.091
ID 388-143: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.586, -6.306, 0.087, 0.085
ID 389-146: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.863, -6.364, 0.077, 0.088 37.842,  0.851,  1.268, -14.1, 19.5s
ID 390-151: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.316, -5.640, 0.041, 0.086
ID 391-159: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.529, -6.167, 0.041, 0.063
ID 392-166: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.510, -6.005, 0.069, 0.096
ID 393-170: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.460, -6.567, 0.058, 0.099
ID 394-188: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.555, -6.128, 0.069, 0.046
ID 395-193: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.706, -6.233, 0.053, 0.079
ID 396-195: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.331, -6.454, 0.066, 0.076
ID 397-196: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.375, -6.483, 0.050, 0.058
ID 398-218: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.619, -6.389, 0.037, 0.052

[Pair 25/25] vol=643.4 Å³, spg=62, dims=   2.574    12.584    19.866: 2 WP choices.
WP #1: spg=62, count=2, dof=23, n_wps=10, wyckoff=[['4c'], ['8d', '4c', '4c'], ['8d', '8d', '4c', '4c', '4c', '4c']]
WP #2: spg=62, count=1, dof=21, n_wps=8, wyckoff=[['4c'], ['8d', '8d'], ['8d', '8d', '8d', '4c', '4c']]
ID 399-39: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.463, -5.690, 0.049, 0.094
ID 400-43: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.724, -6.185, 0.072, 0.087
ID 401-47: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.345, -6.548, 0.067, 0.096
ID 402-105: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.733, -5.865, 0.055, 0.093
ID 403-109: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.434, -5.694, 0.079, 0.078
ID 404-113: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.854, -6.016, 0.065, 0.096 36.462,  0.862,  1.177, -13.5, 20.6s
ID 405-127: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.330, -6.362, 0.072, 0.074
ID 406-132: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.564, -6.284, 0.048, 0.090
ID 407-138: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.338, -6.314, 0.069, 0.094
ID 408-151: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.425, -5.923, 0.064, 0.098
ID 409-152: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.533, -5.852, 0.049, 0.145
ID 410-156: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.646, -5.397, 0.102, 0.092
ID 411-163: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.673, -6.459, 0.069, 0.062
ID 412-166: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.418, -6.069, 0.072, 0.073
ID 413-170: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.429, -6.108, 0.087, 0.084
ID 414-193: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.880, -6.177, 0.093, 0.079 36.469,  0.862,  1.177, -13.5, 35.1s
ID 415-197: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.507, -5.928, 0.067, 0.089
ID 416-200: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.509, -6.209, 0.058, 0.062
ID 417-213: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.392, -5.692, 0.013, 0.083
ID 418-214: * 52  24   62 Pnma           3.66 4c 8d 8d 8d 8d 8d 4c 4c ,  vol=643.4 Å³ 0.571, -6.388, 0.027, 0.079
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 15m 08.4s
  2) Structure inference: 10h 4m 36.7s
  Total: 10h 19m 45.1s
No acceptance; return best result in spg=56
Best inferred-SG score observed: -14.0160