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Li3O8Ti4_6

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaLi3O8Ti4
Crystal Systemmonoclinic
Input SG6
Solved SG12
R20.1313
Chi219.1283
Rwp/Wr83.1736
Statusbest_result
Valid Structures207
Candidates9
Total Time9h 4m 50.2s
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Search Details

Phase 1 SGs26
Phase 2 Pairs3
Refined Structures21
Refine Failures8
More than one attempt reached and Stop further generation.
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ID 129-289: * 60  23   12 C2/m           3.75 8j 4i 8j 8j 4i 4i 4i 4i 4f 4e 2d 2c 2b 2a ,  vol=602.3 Å³ 0.488, -7.334, 0.064, 0.069
ID 130-319: * 60  23   12 C2/m           3.75 8j 4i 8j 8j 4i 4i 4i 4i 4f 4e 2d 2c 2b 2a ,  vol=602.3 Å³ 0.487, -7.334, 0.065, 0.083
ID 131-337: * 60  23   12 C2/m           3.75 8j 4i 8j 8j 4i 4i 4i 4i 4f 4e 2d 2c 2b 2a ,  vol=602.3 Å³ 0.415, -7.777, 0.042, 0.084
ID 132-369: * 60  23   12 C2/m           3.75 8j 4i 8j 8j 4i 4i 4i 4i 4f 4e 2d 2c 2b 2a ,  vol=602.3 Å³ 0.456, -7.789, 0.009, 0.057
ID 133-379: * 60  23   12 C2/m           3.75 8j 4i 8j 8j 4i 4i 4i 4i 4f 4e 2d 2c 2b 2a ,  vol=602.3 Å³ 0.495, -6.870, 0.159, 0.083
ID 134-385: * 60  23   12 C2/m           3.75 8j 4i 8j 8j 4i 4i 4i 4i 4f 4e 2d 2c 2b 2a ,  vol=602.3 Å³ 0.489, -7.345, 0.071, 0.069
ID 135-386: * 60  23   12 C2/m           3.75 8j 4i 8j 8j 4i 4i 4i 4i 4f 4e 2d 2c 2b 2a ,  vol=602.3 Å³ 0.428, -7.746, 0.032, 0.089
ID 136-412: * 60  23   12 C2/m           3.75 8j 4i 8j 8j 4i 4i 4i 4i 4f 4e 2d 2c 2b 2a ,  vol=602.3 Å³ 0.489, -7.345, 0.070, 0.067
ID 137-413: * 60  23   12 C2/m           3.75 8j 4i 8j 8j 4i 4i 4i 4i 4f 4e 2d 2c 2b 2a ,  vol=602.3 Å³ 0.498, -6.818, 0.083, 0.088
ID 138-417: * 60  23   12 C2/m           3.75 8j 4i 8j 8j 4i 4i 4i 4i 4f 4e 2d 2c 2b 2a ,  vol=602.3 Å³ 0.473, -7.266, 0.059, 0.061
ID 139-419: * 60  23   12 C2/m           3.75 8j 4i 8j 8j 4i 4i 4i 4i 4f 4e 2d 2c 2b 2a ,  vol=602.3 Å³ 0.484, -7.320, 0.049, 0.080
ID 140-429: * 60  23   12 C2/m           3.75 8j 4i 8j 8j 4i 4i 4i 4i 4f 4e 2d 2c 2b 2a ,  vol=602.3 Å³ 0.456, -7.788, 0.010, 0.097
ID 141-430: * 60  23   12 C2/m           3.75 8j 4i 8j 8j 4i 4i 4i 4i 4f 4e 2d 2c 2b 2a ,  vol=602.3 Å³ 0.528, -7.073, 0.230, 0.094
ID 142-442: * 60  23   12 C2/m           3.75 8j 4i 8j 8j 4i 4i 4i 4i 4f 4e 2d 2c 2b 2a ,  vol=602.3 Å³ 0.484, -7.255, 0.162, 0.090
ID 143-447: * 60  23   12 C2/m           3.75 8j 4i 8j 8j 4i 4i 4i 4i 4f 4e 2d 2c 2b 2a ,  vol=602.3 Å³ 0.476, -7.198, 0.072, 0.076
ID 144-456: * 60  23   12 C2/m           3.75 8j 4i 8j 8j 4i 4i 4i 4i 4f 4e 2d 2c 2b 2a ,  vol=602.3 Å³ 0.455, -7.251, 0.100, 0.088
ID 145-463: * 60  23   12 C2/m           3.75 8j 4i 8j 8j 4i 4i 4i 4i 4f 4e 2d 2c 2b 2a ,  vol=602.3 Å³ 0.491, -7.365, 0.042, 0.069
ID 146-465: * 60  23   12 C2/m           3.75 8j 4i 8j 8j 4i 4i 4i 4i 4f 4e 2d 2c 2b 2a ,  vol=602.3 Å³ 0.596, -6.927, 0.087, 0.055
ID 147-474: * 60  23   12 C2/m           3.75 8j 4i 8j 8j 4i 4i 4i 4i 4f 4e 2d 2c 2b 2a ,  vol=602.3 Å³ 0.478, -7.353, 0.158, 0.085

[Pair 3/3] vol=602.7 Å³, spg=12, dims=  10.256     5.916    13.985    45.260: 3 WP choices.
WP #1: spg=12, count=1, dof=21, n_wps=13, wyckoff=[['8j', '2d', '2a'], ['8j', '8j', '4i', '4i', '4i', '4i'], ['4i', '4i', '4f', '4e']]
WP #2: spg=12, count=1, dof=20, n_wps=15, wyckoff=[['4i', '4i', '2c', '2b'], ['8j', '8j', '4i', '4i', '4i', '4i'], ['4i', '4f', '4e', '2d', '2a']]
ID 148-1: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.591, -7.278, 0.049, 0.082
ID 149-5: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.499, -7.307, 0.106, 0.069
ID 150-11: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.736, -7.270, 0.038, 0.083
ID 151-47: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.638, -7.779, 0.009, 0.056
ID 152-60: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.778, -7.196, 0.147, 0.067
ID 153-62: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.666, -7.322, 0.147, 0.071
ID 154-72: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.710, -6.600, 0.146, 0.081
ID 155-96: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.607, -7.733, 0.016, 0.088
ID 156-112: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.685, -7.262, 0.104, 0.077
ID 157-113: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.571, -7.771, 0.016, 0.085
ID 158-144: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.765, -7.297, 0.106, 0.067
ID 159-170: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.525, -7.251, 0.015, 0.079
ID 160-174: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.612, -7.330, 0.155, 0.084
ID 161-191: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.628, -7.191, 0.012, 0.082
ID 162-194: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.565, -7.771, 0.017, 0.072
ID 163-206: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.734, -7.251, 0.137, 0.065
ID 164-220: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.625, -7.403, 0.065, 0.078
ID 165-224: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.628, -7.223, 0.130, 0.072
ID 166-228: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.554, -7.235, 0.077, 0.080
ID 167-239: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.658, -7.198, 0.083, 0.088
ID 168-242: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.686, -7.262, 0.106, 0.075
ID 169-254: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.693, -7.428, 0.116, 0.056
ID 170-260: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.502, -7.710, 0.021, 0.064
  Refinement failed; continuing search without refined metrics.
ID 171-278: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.710, -7.323, 0.095, 0.090 [refine-failed]
ID 172-286: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.676, -7.248, 0.025, 0.105
ID 173-301: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.501, -7.709, 0.021, 0.096
ID 174-311: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.585, -7.405, 0.128, 0.072
ID 175-325: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.643, -7.424, 0.049, 0.077
ID 176-342: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.725, -7.351, 0.076, 0.054 87.687,  0.034, 21.261, -39.3, 36.6s
ID 177-343: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.802, -6.964, 0.183, 0.041 86.788,  0.054, 20.827, -38.8, 14.6s
ID 178-348: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.725, -7.351, 0.077, 0.059 87.704,  0.034, 21.269, -39.3, 27.6s
ID 179-360: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.639, -7.779, 0.009, 0.070
ID 180-381: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.638, -7.779, 0.009, 0.095
ID 181-382: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.645, -7.249, 0.074, 0.078
ID 182-406: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.723, -7.096, 0.108, 0.072
ID 183-417: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.708, -7.721, 0.004, 0.068 83.174,  0.131, 19.128, -36.9, 16.4s [best-energy-ok]
ID 184-419: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.480, -7.770, 0.004, 0.073
ID 185-420: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.587, -7.691, 0.040, 0.086
ID 186-443: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.480, -7.771, 0.005, 0.062
  Refinement failed; continuing search without refined metrics.
ID 187-446: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.755, -7.303, 0.070, 0.098 [refine-failed]
ID 188-450: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.573, -7.771, 0.016, 0.069
ID 189-466: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.690, -7.281, 0.107, 0.084
ID 190-473: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.653, -7.259, 0.042, 0.316
  Refinement failed; continuing search without refined metrics.
ID 191-477: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.739, -7.364, 0.086, 0.169 [refine-failed]
ID 192-488: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.678, -7.363, 0.131, 0.079
ID 193-502: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.559, -7.220, 0.070, 0.086
  Refinement failed; continuing search without refined metrics.
ID 194-514: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.745, -7.306, 0.089, 0.094 [refine-failed]
ID 195-527: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.617, -7.175, 0.062, 0.097
ID 196-535: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.692, -7.322, 0.080, 0.086
  Refinement failed; continuing search without refined metrics.
ID 197-542: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.714, -7.415, 0.051, 0.091 [refine-failed]
ID 198-545: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.630, -7.752, 0.026, 0.087
ID 199-565: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.658, -7.403, 0.070, 0.092
ID 200-578: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.725, -7.281, 0.159, 0.081
ID 201-579: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.735, -7.214, 0.061, 0.067
ID 202-585: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.625, -7.733, 0.016, 0.073
ID 203-587: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.625, -7.246, 0.092, 0.091
ID 204-612: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.565, -7.240, 0.064, 0.065
ID 205-624: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.626, -7.279, 0.112, 0.086
ID 206-635: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.650, -7.266, 0.094, 0.079
ID 207-639: * 60  24   12 C2/m           3.75 4i 4i 2c 2b 8j 8j 4i 4i 4i 4i 4i 4f 4e 2d 2a ,  vol=602.7 Å³ 0.621, -7.290, 0.105, 0.086
Metrics: Wr=83.1736, R2=0.1313, Chi2=19.1283, score=-36.8982, accepted=False, E=-7.7206, dE=0.0805

Final refinement results: Wr=83.1736, R2=0.1313, Chi2=19.1283
Best structure saved to 0518/cifs/Match_Li3O8Ti4_12.cif
WP #3: spg=12, count=1, dof=19, n_wps=14, wyckoff=[['8j', '4i'], ['8j', '8j', '4i', '4i', '4i', '4i'], ['4f', '4e', '2d', '2c', '2b', '2a']]
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 14m 56.6s
  2) Structure inference: 8h 49m 53.6s
  Total: 9h 4m 50.2s
No acceptance; return best result in spg=12
Best inferred-SG score observed: -34.3631