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Li4O8Zr3_21

Solved Structure

No saved CIF is available for this run. The log and PXRD CSV remain available for inspection.
Energy-R2 Fit

No Energy-R2 PNG is available for this run.
Run Summary

FormulaLi4O8Zr3
Crystal Systemorthorhombic
Input SG21
Solved SGn/a
R2n/a
Chi2n/a
Rwp/Wrn/a
Statusno_saved_cif
Valid Structures61
Candidates9
Total Time52m 15.8s
Download PXRD CSV Download Log
Search Details

Phase 1 SGs52
Phase 2 Pairs9
Refined Structures0
Refine Failures0
More than one attempt reached and Stop further generation.
Log Preview

4     1     55    345.8       0.0015   105       3        0.076        6.150     9.040     6.220
5     1     59    345.8       0.0015   108       3        0.077        6.150     9.040     6.220
6     1     62    691.6       0.0014   198       8        0.214        6.150    12.439     9.040
7     1     62    691.6       0.0014   198       8        0.214        9.040    12.439     6.150
8     1     62    691.6       0.0014   216       8        0.224       12.439     9.040     6.150
9     1     62    691.6       0.0014   234       8        0.233       12.439     6.150     9.040


[Pair 1/9] vol=345.8 Å³, spg=21, dims=   9.040     6.150     6.220: 1 WP choices.
WP #1: spg=21, count=1, dof=7, n_wps=8, wyckoff=[['4k', '2d', '2b'], ['8l', '4h', '4g'], ['4k', '2a']]
ID  1-5: * 30  10   21 C222           4.12 4k 2d 2b 8l 4h 4g 4k 2a ,  vol=345.8 Å³ 0.493, -6.344, 0.194, 0.074
ID  2-6: * 30  10   21 C222           4.12 4k 2d 2b 8l 4h 4g 4k 2a ,  vol=345.8 Å³ 0.620, -6.823, 0.077, 0.099
ID  3-11: * 30  10   21 C222           4.12 4k 2d 2b 8l 4h 4g 4k 2a ,  vol=345.8 Å³ 0.624, -6.824, 0.082, 0.085
ID  4-17: * 30  10   21 C222           4.12 4k 2d 2b 8l 4h 4g 4k 2a ,  vol=345.8 Å³ 0.491, -6.345, 0.195, 0.087
ID  5-18: * 30  10   21 C222           4.12 4k 2d 2b 8l 4h 4g 4k 2a ,  vol=345.8 Å³ 0.627, -6.823, 0.083, 0.088
ID  6-19: * 30  10   21 C222           4.12 4k 2d 2b 8l 4h 4g 4k 2a ,  vol=345.8 Å³ 0.621, -6.824, 0.077, 0.096
ID  7-20: * 30  10   21 C222           4.12 4k 2d 2b 8l 4h 4g 4k 2a ,  vol=345.8 Å³ 0.525, -6.382, 0.164, 0.089
ID  8-26: * 30  10   21 C222           4.12 4k 2d 2b 8l 4h 4g 4k 2a ,  vol=345.8 Å³ 0.626, -6.824, 0.081, 0.094
ID  9-31: * 30  10   21 C222           4.12 4k 2d 2b 8l 4h 4g 4k 2a ,  vol=345.8 Å³ 0.621, -6.824, 0.078, 0.067
ID 10-36: * 30  10   21 C222           4.12 4k 2d 2b 8l 4h 4g 4k 2a ,  vol=345.8 Å³ 0.615, -6.819, 0.074, 0.093
ID 11-38: * 30  10   21 C222           4.12 4k 2d 2b 8l 4h 4g 4k 2a ,  vol=345.8 Å³ 0.627, -6.824, 0.081, 0.081
ID 12-44: * 30  10   21 C222           4.12 4k 2d 2b 8l 4h 4g 4k 2a ,  vol=345.8 Å³ 0.536, -6.381, 0.165, 0.217

[Pair 2/9] vol=345.8 Å³, spg=59, dims=   9.040     6.150     6.220: 1 WP choices.
WP #1: spg=59, count=2, dof=15, n_wps=9, wyckoff=[['4e', '4e'], ['4e', '4e', '4e', '4e'], ['2b', '2b', '2a']]

[Pair 3/9] vol=345.8 Å³, spg=55, dims=   9.040     6.150     6.220: 1 WP choices.
WP #1: spg=55, count=2, dof=14, n_wps=8, wyckoff=[['4h', '4g'], ['4h', '4g', '4g', '4g'], ['4h', '2d']]
ID 13-4: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.459, -4.893, 0.220, 0.069
ID 14-5: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.456, -4.875, 0.217, 0.079
ID 15-9: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.480, -4.843, 0.225, 0.083
ID 16-10: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.365, -5.020, 0.194, 0.083
ID 17-22: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.353, -4.989, 0.191, 0.080
ID 18-24: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.391, -4.788, 0.132, 0.065
ID 19-30: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.353, -4.934, 0.210, 0.083
ID 20-31: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.360, -5.011, 0.196, 0.078
ID 21-39: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.387, -4.865, 0.121, 0.066
ID 22-43: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.399, -4.750, 0.161, 0.052
ID 23-49: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.379, -4.972, 0.200, 0.092
ID 24-52: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.355, -5.034, 0.181, 0.081
ID 25-59: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.492, -4.855, 0.240, 0.077
ID 26-62: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.481, -4.805, 0.228, 0.035
ID 27-70: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.487, -4.766, 0.277, 0.071
ID 28-80: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.389, -4.953, 0.229, 0.136
ID 29-94: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.488, -4.914, 0.203, 0.070
ID 30-98: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.469, -4.844, 0.228, 0.081
ID 31-101: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.469, -4.890, 0.210, 0.436

[Pair 4/9] vol=345.8 Å³, spg=55, dims=   6.150     9.040     6.220: 1 WP choices.
WP #1: spg=55, count=2, dof=14, n_wps=8, wyckoff=[['4h', '4g'], ['4h', '4g', '4g', '4g'], ['4h', '2d']]
ID 32-10: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.378, -5.082, 0.211, 0.078
ID 33-13: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.374, -4.990, 0.209, 0.097
ID 34-15: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.490, -4.855, 0.236, 0.073
ID 35-24: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.381, -5.000, 0.194, 0.084
ID 36-30: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.379, -4.833, 0.126, 0.079
ID 37-33: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.476, -4.885, 0.225, 0.093
ID 38-35: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.483, -4.863, 0.216, 0.074
ID 39-37: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.399, -4.648, 0.122, 0.091
ID 40-39: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.397, -5.031, 0.189, 0.057
ID 41-47: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.501, -4.915, 0.228, 0.074
ID 42-50: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.490, -4.841, 0.250, 0.097
ID 43-52: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.362, -5.104, 0.183, 0.070
ID 44-57: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.380, -4.920, 0.230, 0.093
ID 45-58: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.466, -4.845, 0.216, 0.081
ID 46-59: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.404, -4.839, 0.138, 0.066
ID 47-64: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.370, -5.063, 0.207, 0.075
ID 48-69: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.516, -4.769, 0.242, 0.096
ID 49-76: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.400, -4.918, 0.141, 0.061
ID 50-78: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.366, -5.035, 0.196, 0.076
ID 51-80: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.369, -4.846, 0.116, 0.082
ID 52-86: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.479, -4.847, 0.215, 0.084
ID 53-92: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.396, -4.918, 0.143, 0.088
ID 54-103: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.367, -4.946, 0.211, 0.077
ID 55-104: * 30  17   55 Pbam           4.12 4h 4g 4h 4g 4g 4g 4h 2d ,  vol=345.8 Å³ 0.349, -5.024, 0.187, 0.080

[Pair 5/9] vol=345.8 Å³, spg=59, dims=   6.150     9.040     6.220: 1 WP choices.
WP #1: spg=59, count=2, dof=15, n_wps=9, wyckoff=[['4e', '4e'], ['4e', '4e', '4e', '4e'], ['2b', '2b', '2a']]
ID 56-12: * 30  18   59 Pmmn           4.12 4e 4e 4e 4e 4e 4e 2b 2b 2a ,  vol=345.8 Å³ 0.540, -6.478, 0.206, 0.093
ID 57-13: * 30  18   59 Pmmn           4.12 4e 4e 4e 4e 4e 4e 2b 2b 2a ,  vol=345.8 Å³ 0.526, -6.479, 0.206, 0.080
ID 58-47: * 30  18   59 Pmmn           4.12 4e 4e 4e 4e 4e 4e 2b 2b 2a ,  vol=345.8 Å³ 0.410, -6.471, 0.201, 0.091
ID 59-71: * 30  18   59 Pmmn           4.12 4e 4e 4e 4e 4e 4e 2b 2b 2a ,  vol=345.8 Å³ 0.424, -6.394, 0.158, 0.069

[Pair 6/9] vol=691.6 Å³, spg=62, dims=   6.150    12.439     9.040: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=11, wyckoff=[['8d', '4c', '4c'], ['8d', '8d', '4c', '4c', '4c', '4c'], ['8d', '4a']]

[Pair 7/9] vol=691.6 Å³, spg=62, dims=   9.040    12.439     6.150: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=11, wyckoff=[['8d', '4c', '4c'], ['8d', '8d', '4c', '4c', '4c', '4c'], ['8d', '4a']]

[Pair 8/9] vol=691.6 Å³, spg=62, dims=  12.439     9.040     6.150: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=11, wyckoff=[['8d', '4c', '4c'], ['8d', '8d', '4c', '4c', '4c', '4c'], ['8d', '4a']]
ID 60-2: * 60  27   62 Pnma           4.12 8d 4c 4c 8d 8d 4c 4c 4c 4c 8d 4a ,  vol=691.6 Å³ 0.651, -7.417, 0.004, 0.182

[Pair 9/9] vol=691.6 Å³, spg=62, dims=  12.439     6.150     9.040: 1 WP choices.
WP #1: spg=62, count=1, dof=24, n_wps=11, wyckoff=[['8d', '4c', '4c'], ['8d', '8d', '4c', '4c', '4c', '4c'], ['8d', '4a']]
ID 61-1: * 60  27   62 Pnma           4.12 8d 4c 4c 8d 8d 4c 4c 4c 4c 8d 4a ,  vol=691.6 Å³ 0.570, -7.203, 0.071, 0.073
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 3m 22.5s
  2) Structure inference: 48m 53.4s
  Total: 52m 15.8s