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Li4Mn3NiO8_12

Solved Structure

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Energy-R2 Fit

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FormulaLi4Mn3NiO8
Crystal Systemmonoclinic
Input SG12
Solved SG18
R20.3334
Chi26.7487
Rwp/Wr79.4007
Statusbest_result
Valid Structures153
Candidates47
Total Time7h 10m 17.9s
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Search Details

Phase 1 SGs151
Phase 2 Pairs26
Refined Structures12
Refine Failures2
More than one attempt reached and Stop further generation.
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ID 79-7: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.609, -4.797, 0.086, 0.082
ID 80-12: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.358, -4.483, 0.111, 0.095
ID 81-48: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.387, -4.490, 0.090, 0.065
ID 82-52: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.416, -4.939, 0.150, 0.069
ID 83-74: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.533, -4.750, 0.100, 0.093
ID 84-89: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.534, -5.066, 0.150, 0.080
ID 85-107: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.582, -4.753, 0.181, 0.092
ID 86-109: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.602, -4.641, 0.094, 0.088
ID 87-117: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.464, -4.928, 0.110, 0.086
ID 88-128: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.510, -4.701, 0.114, 0.095
ID 89-143: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.495, -4.831, 0.144, 0.090
ID 90-151: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.574, -4.922, 0.185, 0.089
ID 91-159: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.564, -4.424, 0.202, 0.085
ID 92-171: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.445, -5.103, 0.178, 0.081
ID 93-180: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.357, -4.453, 0.029, 0.077
ID 94-194: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.576, -4.564, 0.189, 0.094

[Pair 21/26] vol=327.6 Å³, spg=18, dims=  10.208     2.138    15.012: 1 WP choices.
WP #1: spg=18, count=5, dof=22, n_wps=10, wyckoff=[['4c', '2b', '2a'], ['4c', '2a'], ['2b'], ['4c', '4c', '4c', '4c']]
ID 95-19: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.449, -4.953, 0.072, 0.083
ID 96-20: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.492, -4.568, 0.130, 0.080
ID 97-89: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.578, -4.518, 0.159, 0.072
ID 98-109: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.445, -5.067, 0.139, 0.099
ID 99-159: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.757, -4.734, 0.196, 0.078
ID 100-185: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.472, -4.681, 0.134, 0.083
ID 101-219: * 32  25   18 P21212         3.84 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=327.6 Å³ 0.594, -4.446, 0.148, 0.092

[Pair 22/26] vol=350.2 Å³, spg=18, dims=  22.395     5.357     2.919: 1 WP choices.
WP #1: spg=18, count=5, dof=22, n_wps=10, wyckoff=[['4c', '2b', '2a'], ['4c', '2a'], ['2b'], ['4c', '4c', '4c', '4c']]
ID 102-12: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.318, -4.554, 0.194, 0.090
ID 103-17: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.620, -4.702, 0.183, 0.094
ID 104-26: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.452, -4.314, 0.120, 0.094
ID 105-63: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.692, -4.504, 0.188, 0.077
ID 106-65: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.542, -4.402, 0.173, 0.070
ID 107-66: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.318, -4.612, 0.135, 0.049
ID 108-83: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.371, -4.216, 0.186, 0.065
ID 109-91: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.475, -4.269, 0.140, 0.085
ID 110-117: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.444, -4.467, 0.130, 0.087
ID 111-134: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.487, -4.203, 0.142, 0.057
ID 112-163: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.774, -3.718, 0.137, 0.098
ID 113-171: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.472, -4.274, 0.161, 0.080
ID 114-172: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.539, -3.835, 0.072, 0.146

[Pair 23/26] vol=350.2 Å³, spg=18, dims=   2.919    22.395     5.357: 1 WP choices.
WP #1: spg=18, count=5, dof=22, n_wps=10, wyckoff=[['4c', '2b', '2a'], ['4c', '2a'], ['2b'], ['4c', '4c', '4c', '4c']]
ID 115-2: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.289, -5.187, 0.110, 0.089
ID 116-4: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.325, -5.111, 0.106, 0.100
ID 117-10: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.572, -4.840, 0.090, 0.086
ID 118-11: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.488, -4.730, 0.100, 0.093
ID 119-17: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.631, -5.074, 0.058, 0.117
ID 120-19: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.489, -5.327, 0.074, 0.084
ID 121-26: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.545, -4.758, 0.088, 0.069
ID 122-30: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.364, -5.345, 0.063, 0.091
ID 123-32: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.487, -4.909, 0.142, 0.097
ID 124-46: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.435, -5.104, 0.103, 0.087
ID 125-52: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.551, -5.060, 0.084, 0.097
ID 126-68: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.491, -4.696, 0.046, 0.086
ID 127-74: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.426, -5.045, 0.112, 0.062
ID 128-76: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.520, -5.250, 0.095, 0.054
ID 129-91: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.442, -4.929, 0.130, 0.088
ID 130-111: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.489, -5.288, 0.076, 0.090
ID 131-117: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.663, -5.231, 0.078, 0.098
ID 132-120: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.543, -5.225, 0.060, 0.096
ID 133-123: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.334, -4.885, 0.069, 0.038
ID 134-131: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.676, -5.100, 0.126, 0.190
ID 135-136: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.570, -4.670, 0.072, 0.097
ID 136-138: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.660, -5.166, 0.094, 0.084
ID 137-141: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.333, -5.149, 0.085, 0.088
ID 138-144: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.385, -5.130, 0.078, 0.089
ID 139-146: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.328, -5.226, 0.059, 0.094
ID 140-147: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.451, -5.113, 0.090, 0.093
ID 141-148: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.347, -5.076, 0.047, 0.073
ID 142-175: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.369, -4.887, 0.096, 0.077
ID 143-176: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.479, -5.484, 0.052, 0.099
ID 144-177: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.419, -5.302, 0.078, 0.075
ID 145-178: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.685, -4.962, 0.099, 0.071
ID 146-186: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.408, -4.930, 0.104, 0.059
ID 147-193: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.456, -5.245, 0.064, 0.095

[Pair 24/26] vol=542.5 Å³, spg=62, dims=  30.565     5.094     3.485: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['8d', '8d'], ['8d', '4a'], ['4c'], ['8d', '8d', '8d', '4c', '4c']]
ID 148-15: * 64  27   62 Pnma           4.64 8d 8d 8d 4a 4c 8d 8d 8d 4c 4c ,  vol=542.5 Å³ 0.613, -5.317, 0.256, 0.089
ID 149-252: * 64  27   62 Pnma           4.64 8d 8d 8d 4a 4c 8d 8d 8d 4c 4c ,  vol=542.5 Å³ 0.540, -4.930, 0.211, 0.092

[Pair 25/26] vol=600.5 Å³, spg=62, dims=  10.389     2.123    27.225: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['8d', '8d'], ['8d', '4a'], ['4c'], ['8d', '8d', '8d', '4c', '4c']]

[Pair 26/26] vol=350.2 Å³, spg=18, dims=   2.919     5.357    22.395: 1 WP choices.
WP #1: spg=18, count=5, dof=22, n_wps=10, wyckoff=[['4c', '2b', '2a'], ['4c', '2a'], ['2b'], ['4c', '4c', '4c', '4c']]
ID 150-63: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.520, -4.905, 0.075, 0.048
ID 151-189: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.733, -4.950, 0.083, 0.089
ID 152-219: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.482, -4.972, 0.114, 0.099
ID 153-229: * 32  25   18 P21212         3.60 4c 2b 2a 4c 2a 2b 4c 4c 4c 4c ,  vol=350.2 Å³ 0.413, -5.085, 0.108, 0.088
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 15m 58.6s
  2) Structure inference: 6h 54m 19.4s
  Total: 7h 10m 17.9s
No acceptance; return best result in spg=18
Best inferred-SG score observed: -32.6099