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Cu3Li4O6_8

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaCu3Li4O6
Crystal Systemmonoclinic
Input SG8
Solved SG44
R20.2756
Chi27.7824
Rwp/Wr82.8962
Statusbest_result
Valid Structures55
Candidates15
Total Time1h 30m 30.1s
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Search Details

Phase 1 SGs150
Phase 2 Pairs15
Refined Structures9
Refine Failures0
More than one attempt reached and Stop further generation.
Log Preview

WP #1: spg=44, count=2, dof=12, n_wps=7, wyckoff=[['2b', '2b', '2a'], ['8e'], ['4d', '4c', '4c']]
ID  8-5: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.622, -4.032, 0.127, 0.222
ID  9-20: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.628, -4.096, 0.078, 0.054
ID 10-36: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.673, -3.972, 0.085, 0.081
ID 11-47: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.642, -3.974, 0.113, 0.147
ID 12-49: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.627, -4.094, 0.082, 0.180
ID 13-51: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.624, -4.141, 0.099, 0.092
ID 14-58: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.632, -3.980, 0.110, 0.424
ID 15-62: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.702, -3.816, 0.125, 0.093 86.046,  0.219,  8.385, -35.8, 33.5s

[Pair 4/15] vol=287.0 Å³, spg=44, dims=   9.706     8.379     3.529: 1 WP choices.
WP #1: spg=44, count=2, dof=12, n_wps=7, wyckoff=[['2b', '2b', '2a'], ['8e'], ['4d', '4c', '4c']]
ID 16-5: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.639, -4.058, 0.059, 0.331
ID 17-8: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.656, -4.131, 0.045, 0.191
ID 18-13: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.618, -4.103, 0.055, 0.104
ID 19-20: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.608, -4.113, 0.115, 0.094
ID 20-29: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.647, -4.046, 0.095, 0.154
ID 21-36: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.667, -4.144, 0.043, 0.069
ID 22-47: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.678, -4.122, 0.061, 0.278
ID 23-49: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.596, -4.163, 0.066, 0.081
ID 24-51: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.594, -4.140, 0.058, 0.091
ID 25-55: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.652, -4.130, 0.047, 0.108
ID 26-58: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.616, -3.970, 0.107, 0.379

[Pair 5/15] vol=287.0 Å³, spg=44, dims=   2.793    10.585     9.706: 1 WP choices.
WP #1: spg=44, count=2, dof=12, n_wps=7, wyckoff=[['2b', '2b', '2a'], ['8e'], ['4d', '4c', '4c']]

[Pair 6/15] vol=287.0 Å³, spg=44, dims=   2.793     9.706    10.585: 1 WP choices.
WP #1: spg=44, count=2, dof=12, n_wps=7, wyckoff=[['2b', '2b', '2a'], ['8e'], ['4d', '4c', '4c']]

[Pair 7/15] vol=287.0 Å³, spg=44, dims=  10.585     2.793     9.706: 1 WP choices.
WP #1: spg=44, count=2, dof=12, n_wps=7, wyckoff=[['2b', '2b', '2a'], ['8e'], ['4d', '4c', '4c']]

[Pair 8/15] vol=287.0 Å³, spg=44, dims=   9.706     2.793    10.585: 1 WP choices.
WP #1: spg=44, count=2, dof=12, n_wps=7, wyckoff=[['2b', '2b', '2a'], ['8e'], ['4d', '4c', '4c']]

[Pair 9/15] vol=287.0 Å³, spg=44, dims=   3.529     9.706     8.379: 1 WP choices.
WP #1: spg=44, count=2, dof=12, n_wps=7, wyckoff=[['2b', '2b', '2a'], ['8e'], ['4d', '4c', '4c']]
ID 27-47: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.677, -3.969, 0.049, 0.091
ID 28-72: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.712, -3.996, 0.035, 0.068 86.419,  0.213,  8.458, -35.9, 6.3s

[Pair 10/15] vol=287.0 Å³, spg=44, dims=   3.529     8.379     9.706: 1 WP choices.
WP #1: spg=44, count=2, dof=12, n_wps=7, wyckoff=[['2b', '2b', '2a'], ['8e'], ['4d', '4c', '4c']]
ID 29-12: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.711, -4.035, 0.051, 0.074 77.004,  0.375,  6.715, -31.6, 20.7s
ID 30-16: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.499, -4.218, 0.041, 0.071
ID 31-27: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.384, -4.158, 0.041, 0.056
ID 32-47: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.586, -4.037, 0.034, 0.083
ID 33-65: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.530, -4.041, 0.033, 0.098
ID 34-82: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.384, -4.158, 0.034, 0.093

[Pair 11/15] vol=287.0 Å³, spg=44, dims=   9.706     3.529     8.379: 1 WP choices.
WP #1: spg=44, count=2, dof=12, n_wps=7, wyckoff=[['2b', '2b', '2a'], ['8e'], ['4d', '4c', '4c']]
ID 35-8: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.810, -4.185, 0.022, 0.061 86.715,  0.207,  8.516, -36.1, 2.1s [best-energy-ok]
ID 36-13: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.730, -4.029, 0.008, 0.060 86.583,  0.210,  8.490, -36.0, 4.9s
ID 37-30: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.582, -4.118, 0.095, 0.084
ID 38-42: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.584, -4.104, 0.040, 0.091
ID 39-51: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.694, -4.068, 0.008, 0.058
ID 40-54: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.578, -4.117, 0.094, 0.091
ID 41-66: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.628, -3.933, 0.028, 0.096
ID 42-68: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.788, -3.926, 0.047, 0.070 86.029,  0.220,  8.382, -35.8, 2.8s
ID 43-72: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.693, -3.998, 0.029, 0.080
ID 44-80: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.762, -4.187, 0.041, 0.100 88.579,  0.173,  8.886, -36.9, 2.4s
ID 45-83: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.684, -4.012, 0.034, 0.094
Metrics: Wr=86.7149, R2=0.2073, Chi2=8.5159, score=-36.0782, accepted=False, E=-4.1847, dE=0.0334

Final refinement results: Wr=86.7149, R2=0.2073, Chi2=8.5159
Best structure saved to 0518/cifs/Match_Cu3Li4O6_44.cif

[Pair 12/15] vol=287.0 Å³, spg=44, dims=   8.379     3.529     9.706: 1 WP choices.
WP #1: spg=44, count=2, dof=12, n_wps=7, wyckoff=[['2b', '2b', '2a'], ['8e'], ['4d', '4c', '4c']]
ID 46-8: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.689, -4.327, 0.022, 0.076
ID 47-9: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.493, -4.175, 0.012, 0.075
ID 48-13: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.691, -4.157, 0.009, 0.076
ID 49-27: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.715, -4.347, 0.028, 0.090 86.838,  0.205,  8.540, -36.1, 36.5s [best-energy-ok]
ID 50-42: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.583, -3.990, 0.043, 0.080
ID 51-51: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.427, -4.032, 0.024, 0.073
ID 52-55: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.487, -4.181, 0.014, 0.052
ID 53-66: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.467, -4.178, 0.014, 0.097
ID 54-80: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.732, -4.337, 0.045, 0.091 82.896,  0.276,  7.782, -34.3, 9.8s [best-energy-ok]
ID 55-83: * 26  15   44 Imm2           3.64 2b 2b 2a 8e 4d 4c 4c ,  vol=287.0 Å³ 0.465, -4.175, 0.097, 0.082
Metrics: Wr=82.8962, R2=0.2756, Chi2=7.7824, score=-34.3016, accepted=False, E=-4.3366, dE=0.0101

Final refinement results: Wr=82.8962, R2=0.2756, Chi2=7.7824
Best structure saved to 0518/cifs/Match_Cu3Li4O6_44.cif

[Pair 13/15] vol=973.4 Å³, spg=135, dims=   9.678    10.392: 1 WP choices.
WP #1: spg=135, count=2, dof=23, n_wps=12, wyckoff=[['8h', '8h', '8h'], ['16i', '8h', '8g'], ['8h', '8h', '8h', '8h', '8h', '8g']]

[Pair 14/15] vol=918.9 Å³, spg=135, dims=  13.676     4.913: 1 WP choices.
WP #1: spg=135, count=2, dof=23, n_wps=12, wyckoff=[['8h', '8h', '8h'], ['16i', '8h', '8g'], ['8h', '8h', '8h', '8h', '8h', '8g']]

[Pair 15/15] vol=993.4 Å³, spg=135, dims=  10.118     9.703: 1 WP choices.
WP #1: spg=135, count=2, dof=23, n_wps=12, wyckoff=[['8h', '8h', '8h'], ['16i', '8h', '8g'], ['8h', '8h', '8h', '8h', '8h', '8g']]
More than one attempt reached and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 14m 35.8s
  2) Structure inference: 1h 15m 54.3s
  Total: 1h 30m 30.1s
No acceptance; return best result in spg=44
Best inferred-SG score observed: -34.3016