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CoLi4Mn3O8_10

Solved Structure

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Energy-R2 Fit

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FormulaCoLi4Mn3O8
Crystal Systemmonoclinic
Input SG10
Solved SG62
R20.6743
Chi23.1602
Rwp/Wr55.4102
Statusbest_result
Valid Structures108
Candidates19
Total Time5h 10m 43.4s
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Search Details

Phase 1 SGs153
Phase 2 Pairs19
Refined Structures13
Refine Failures0
More than one attempt reached and Stop further generation.
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ID 43-218: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.433, -5.781, 0.026, 0.096
ID 44-219: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.534, -5.404, 0.127, 0.087

[Pair 11/19] vol=637.4 Å³, spg=62, dims=  35.850     3.601     4.936: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['4c'], ['8d', '8d'], ['8d', '4a'], ['8d', '8d', '8d', '4c', '4c']]

[Pair 12/19] vol=670.0 Å³, spg=62, dims=   2.607    26.279     9.781: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['4c'], ['8d', '8d'], ['8d', '4a'], ['8d', '8d', '8d', '4c', '4c']]
ID 45-7: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.542, -4.655, 0.060, 0.055
ID 46-15: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.604, -5.101, 0.103, 0.053
ID 47-26: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.510, -4.734, 0.158, 0.083
ID 48-45: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.303, -5.464, 0.128, 0.096
ID 49-50: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.488, -5.823, 0.089, 0.079
ID 50-53: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.849, -5.525, 0.077, 0.092 55.757,  0.670,  3.200, -21.9, 6.8s
ID 51-59: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.699, -5.613, 0.094, 0.085
ID 52-74: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.380, -4.984, 0.096, 0.068
ID 53-75: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.443, -5.102, 0.069, 0.083
ID 54-104: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.493, -5.396, 0.088, 0.084
ID 55-166: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.830, -5.554, 0.076, 0.075 56.155,  0.665,  3.246, -22.1, 6.5s
ID 56-213: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.612, -5.078, 0.145, 0.069
ID 57-214: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.539, -5.423, 0.059, 0.091
ID 58-244: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.512, -5.107, 0.098, 0.070

[Pair 13/19] vol=663.4 Å³, spg=62, dims=  11.143     2.916    20.415: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['4c'], ['8d', '8d'], ['8d', '4a'], ['8d', '8d', '8d', '4c', '4c']]

[Pair 14/19] vol=543.0 Å³, spg=62, dims=   9.781    16.639     3.337: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['4c'], ['8d', '8d'], ['8d', '4a'], ['8d', '8d', '8d', '4c', '4c']]

[Pair 15/19] vol=670.0 Å³, spg=62, dims=  26.279     9.781     2.607: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['4c'], ['8d', '8d'], ['8d', '4a'], ['8d', '8d', '8d', '4c', '4c']]
ID 59-11: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.501, -5.175, 0.102, 0.084
ID 60-18: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.510, -5.501, 0.064, 0.094
ID 61-39: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.487, -5.853, 0.088, 0.096
ID 62-40: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.575, -5.072, 0.082, 0.079
ID 63-95: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.450, -5.660, 0.071, 0.089
ID 64-111: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.464, -5.175, 0.106, 0.097
ID 65-112: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.430, -5.685, 0.137, 0.080
ID 66-135: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.387, -4.939, 0.153, 0.065
ID 67-136: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.561, -5.088, 0.097, 0.091
ID 68-153: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.551, -5.484, 0.087, 0.082
ID 69-155: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.584, -5.843, 0.086, 0.074
ID 70-175: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.502, -4.822, 0.077, 0.042
ID 71-177: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.474, -5.890, 0.073, 0.079
ID 72-200: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.497, -5.360, 0.085, 0.087
ID 73-201: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.438, -5.244, 0.065, 0.089
ID 74-228: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.504, -5.070, 0.074, 0.084
ID 75-275: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.386, -5.296, 0.055, 0.069
ID 76-277: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.406, -5.332, 0.058, 0.081
ID 77-281: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.547, -5.425, 0.108, 0.069
ID 78-302: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.446, -5.717, 0.091, 0.100

[Pair 16/19] vol=554.6 Å³, spg=62, dims=  19.310     2.529    11.357: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['4c'], ['8d', '8d'], ['8d', '4a'], ['8d', '8d', '8d', '4c', '4c']]

[Pair 17/19] vol=670.0 Å³, spg=62, dims=   2.607     9.781    26.279: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['4c'], ['8d', '8d'], ['8d', '4a'], ['8d', '8d', '8d', '4c', '4c']]
ID 79-11: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.648, -5.383, 0.158, 0.086
ID 80-45: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.611, -5.773, 0.088, 0.071
ID 81-110: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.501, -5.433, 0.111, 0.079
ID 82-155: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.507, -5.631, 0.068, 0.057
ID 83-175: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.395, -5.220, 0.073, 0.070
ID 84-198: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.664, -4.864, 0.131, 0.096
ID 85-218: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.600, -5.627, 0.064, 0.093
ID 86-297: * 64  27   62 Pnma           3.76 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=670.0 Å³ 0.466, -5.046, 0.072, 0.086

[Pair 18/19] vol=663.4 Å³, spg=62, dims=   2.916    20.415    11.143: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['4c'], ['8d', '8d'], ['8d', '4a'], ['8d', '8d', '8d', '4c', '4c']]
ID 87-6: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.327, -5.831, 0.027, 0.092
ID 88-15: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.630, -5.573, 0.036, 0.081
ID 89-22: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.659, -5.529, 0.053, 0.086
ID 90-24: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.350, -5.617, 0.076, 0.081
ID 91-25: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.483, -5.782, 0.030, 0.078
ID 92-28: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.521, -5.758, 0.028, 0.070
ID 93-36: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.641, -5.669, 0.082, 0.068
ID 94-48: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.558, -5.703, 0.052, 0.099
ID 95-50: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.482, -5.611, 0.092, 0.096
ID 96-53: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.356, -5.502, 0.096, 0.087
ID 97-74: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.590, -5.717, 0.052, 0.078
ID 98-135: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.525, -5.682, 0.084, 0.088
ID 99-150: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.602, -5.900, 0.050, 0.069
ID 100-156: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.506, -5.541, 0.072, 0.064
ID 101-166: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.412, -5.568, 0.168, 0.086
ID 102-167: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.525, -5.832, 0.012, 0.086
ID 103-186: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.711, -5.692, 0.110, 0.054
ID 104-200: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.423, -5.704, 0.064, 0.100
ID 105-213: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.595, -5.797, 0.113, 0.073
ID 106-218: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.598, -5.663, 0.072, 0.095
ID 107-230: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.556, -5.721, 0.048, 0.084
ID 108-237: * 64  27   62 Pnma           3.80 4c 8d 8d 8d 4a 8d 8d 8d 4c 4c ,  vol=663.4 Å³ 0.321, -5.437, 0.122, 0.078

[Pair 19/19] vol=663.4 Å³, spg=62, dims=  20.415     2.916    11.143: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=10, wyckoff=[['4c'], ['8d', '8d'], ['8d', '4a'], ['8d', '8d', '8d', '4c', '4c']]
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 17m 27.1s
  2) Structure inference: 4h 53m 16.3s
  Total: 5h 10m 43.4s
No acceptance; return best result in spg=62
Best inferred-SG score observed: -21.7847