Back to search page
LiNi3O6_12

Solved Structure

Open ASE's GUI
If the GUI button does not open remotely, use the 3D view above or download the structure.
Energy-R2 Fit

Open PNG
Run Summary

FormulaLiNi3O6
Crystal Systemmonoclinic
Input SG12
Solved SG12
R20.8573
Chi21.0725
Rwp/Wr37.3605
Statusbest_result
Valid Structures147
Candidates22
Total Time5h 36m 37.8s
Download CIF Download PXRD CSV Download Log Download Plot
Search Details

Phase 1 SGs139
Phase 2 Pairs16
Refined Structures10
Refine Failures2
More than one attempt reached and Stop further generation.
Log Preview

WP #2: spg=12, count=1, dof=16, n_wps=9, wyckoff=[['2c', '2a'], ['4i', '4i', '4i'], ['8j', '8j', '4i', '4i']]
WP #3: spg=12, count=1, dof=14, n_wps=9, wyckoff=[['4i'], ['4h', '4g', '2d', '2a'], ['8j', '8j', '4i', '4i']]

[Pair 9/16] vol=468.8 Å³, spg=58, dims=   7.604     6.227     9.900: 1 WP choices.
WP #1: spg=58, count=1, dof=18, n_wps=11, wyckoff=[['2d', '2b'], ['4g', '4g', '4g'], ['4g', '4g', '4g', '4g', '4g', '4g']]

[Pair 10/16] vol=468.8 Å³, spg=58, dims=   6.227     7.604     9.900: 1 WP choices.
WP #1: spg=58, count=1, dof=18, n_wps=11, wyckoff=[['2d', '2b'], ['4g', '4g', '4g'], ['4g', '4g', '4g', '4g', '4g', '4g']]

[Pair 11/16] vol=468.8 Å³, spg=58, dims=   9.900     6.227     7.604: 1 WP choices.
WP #1: spg=58, count=1, dof=18, n_wps=11, wyckoff=[['2d', '2b'], ['4g', '4g', '4g'], ['4g', '4g', '4g', '4g', '4g', '4g']]
ID 84-42: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.225, -3.744, 0.239, 0.073
ID 85-71: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.187, -3.733, 0.198, 0.136

[Pair 12/16] vol=468.8 Å³, spg=58, dims=   6.227     9.900     7.604: 1 WP choices.
WP #1: spg=58, count=1, dof=18, n_wps=11, wyckoff=[['2d', '2b'], ['4g', '4g', '4g'], ['4g', '4g', '4g', '4g', '4g', '4g']]
ID 86-61: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.271, -3.656, 0.209, 0.081
ID 87-108: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.265, -3.770, 0.214, 0.080
ID 88-130: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.257, -3.762, 0.254, 0.075

[Pair 13/16] vol=468.8 Å³, spg=58, dims=   9.900     7.604     6.227: 1 WP choices.
WP #1: spg=58, count=1, dof=18, n_wps=11, wyckoff=[['2d', '2b'], ['4g', '4g', '4g'], ['4g', '4g', '4g', '4g', '4g', '4g']]
ID 89-8: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.378, -4.236, 0.083, 0.064
ID 90-9: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.385, -4.222, 0.079, 0.081
ID 91-28: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.415, -4.002, 0.141, 0.069
ID 92-31: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.332, -4.105, 0.115, 0.085
ID 93-45: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.428, -3.973, 0.112, 0.086
ID 94-80: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.325, -3.928, 0.130, 0.058
ID 95-93: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.447, -3.949, 0.103, 0.084
ID 96-102: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.209, -3.685, 0.137, 0.092
ID 97-106: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.526, -3.649, 0.169, 0.095
ID 98-129: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.678, -4.260, 0.086, 0.087
ID 99-130: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.412, -4.078, 0.119, 0.077
ID 100-145: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.365, -3.887, 0.122, 0.072

[Pair 14/16] vol=468.8 Å³, spg=58, dims=   7.604     9.900     6.227: 1 WP choices.
WP #1: spg=58, count=1, dof=18, n_wps=11, wyckoff=[['2d', '2b'], ['4g', '4g', '4g'], ['4g', '4g', '4g', '4g', '4g', '4g']]
ID 101-30: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.356, -4.155, 0.101, 0.249
ID 102-34: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.305, -4.027, 0.079, 0.095
ID 103-52: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.627, -3.809, 0.153, 0.060
ID 104-72: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.302, -4.031, 0.110, 0.084
ID 105-80: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.445, -3.570, 0.180, 0.091
ID 106-95: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.501, -4.212, 0.103, 0.093
ID 107-130: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.294, -4.086, 0.082, 0.088
ID 108-134: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.282, -3.676, 0.175, 0.070
ID 109-141: * 40  21   58 Pnnm           3.95 2d 2b 4g 4g 4g 4g 4g 4g 4g 4g 4g ,  vol=468.8 Å³ 0.360, -4.156, 0.101, 0.059

[Pair 15/16] vol=430.0 Å³, spg=57, dims=  34.728     2.476     5.001: 2 WP choices.
WP #1: spg=57, count=1, dof=17, n_wps=10, wyckoff=[['4d'], ['4d', '4d', '4d'], ['4d', '4d', '4d', '4c', '4c', '4c']]
ID 110-3: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.403, -3.740, 0.012, 0.098
ID 111-18: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.266, -4.103, 0.048, 0.085
ID 112-19: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.338, -3.784, 0.040, 0.077
ID 113-31: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.343, -3.786, 0.047, 0.083
ID 114-36: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.174, -3.599, 0.001, 0.097
ID 115-51: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.316, -4.538, 0.054, 0.100
ID 116-54: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.294, -4.150, 0.097, 0.197
ID 117-55: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.315, -4.034, 0.002, 0.097
ID 118-73: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.303, -3.792, 0.064, 0.081
ID 119-84: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.415, -3.940, 0.026, 0.349
ID 120-93: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.750, -4.325, 0.076, 0.262 72.871,  0.457,  4.080, -29.3, 18.0s
ID 121-109: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.340, -4.162, 0.039, 0.098
ID 122-114: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.426, -4.052, 0.024, 0.084
ID 123-147: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.365, -4.156, 0.082, 0.097
ID 124-151: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.566, -4.070, 0.062, 0.078
ID 125-160: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.227, -3.684, 0.136, 0.097
ID 126-164: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.346, -4.222, 0.055, 0.073
ID 127-172: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.362, -4.067, 0.058, 0.080
ID 128-177: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.239, -3.651, 0.109, 0.334
ID 129-182: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.524, -4.084, 0.057, 0.076
ID 130-192: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.376, -3.893, 0.037, 0.085
ID 131-194: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.344, -4.038, 0.041, 0.094
ID 132-196: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.325, -3.905, 0.065, 0.097
ID 133-206: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.289, -4.308, 0.074, 0.093
ID 134-212: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.540, -4.060, 0.016, 0.099
ID 135-222: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.369, -4.364, 0.049, 0.087
ID 136-224: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.396, -4.231, 0.033, 0.082
ID 137-225: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.374, -4.279, 0.024, 0.082
ID 138-232: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.495, -4.113, 0.014, 0.064
ID 139-238: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.327, -3.818, 0.048, 0.090
ID 140-264: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.709, -4.038, 0.035, 0.081
ID 141-271: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.343, -4.155, 0.071, 0.088
ID 142-285: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.302, -3.851, 0.073, 0.084
ID 143-288: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.322, -4.171, 0.073, 0.098
ID 144-312: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.295, -3.863, 0.068, 0.092
ID 145-341: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.236, -3.644, 0.162, 0.082
  Refinement failed; continuing search without refined metrics.
ID 146-342: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.789, -4.422, 0.058, 0.153 [refine-failed]
ID 147-352: * 40  20   57 Pbcm           4.31 4d 4d 4d 4d 4d 4d 4d 4c 4c 4c ,  vol=430.0 Å³ 0.445, -4.035, 0.062, 0.099
WP #2: spg=57, count=1, dof=15, n_wps=7, wyckoff=[['4c'], ['8e', '4d'], ['8e', '8e', '4d', '4c']]

[Pair 16/16] vol=430.0 Å³, spg=57, dims=  34.728     5.001     2.476: 2 WP choices.
WP #1: spg=57, count=1, dof=17, n_wps=10, wyckoff=[['4d'], ['4d', '4d', '4d'], ['4d', '4d', '4d', '4c', '4c', '4c']]
WP #2: spg=57, count=1, dof=15, n_wps=7, wyckoff=[['4c'], ['8e', '4d'], ['8e', '8e', '4d', '4c']]
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 15m 01.0s
  2) Structure inference: 5h 21m 36.8s
  Total: 5h 36m 37.8s
No acceptance; return best result in spg=12
Best inferred-SG score observed: -13.8728